#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/73/2227326.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_2227326
loop_
_publ_author_name
'Abdul Halim, Siti Nadiah'
'Ali, Hapipah Mohd'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[N'-(2-oxo-1H-indol-3-ylidene)furan-2-carbohydrazidato-κ³O,N',O']manganese(II)
 N,N-dimethylformide monosolvate monohydrate
;
_journal_coeditor_code           CI5164
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1439
_journal_paper_doi               10.1107/S1600536810039516
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C13 H8 N3 O3)2], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C26 H16 Mn N6 O6, C3 H7 N O, H2 O'
_chemical_formula_sum            'C29 H25 Mn N7 O8'
_chemical_formula_weight         654.50
_chemical_name_systematic
;
Bis[N'-(2-oxo-1H-indol-3-ylidene)furan-2-carbohydrazidato-
κ³O,N',O']manganese(II)
N,N-dimethylformide monosolvate monohydrate
;
_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                107.5800(10)
_cell_angle_beta                 97.8000(10)
_cell_angle_gamma                115.1590(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4833(7)
_cell_length_b                   11.5599(7)
_cell_length_c                   13.1619(8)
_cell_measurement_reflns_used    4583
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     1435.21(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       'ω 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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12170
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0409
_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)+(0.0671P)²+0.6988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                4297
_reflns_number_total             6180
_reflns_threshold_expression     I>2Ĭ)
_cod_data_source_file            ci5164.cif
_cod_data_source_block           I
_cod_database_code               2227326
_cod_database_fobs_code          2227326
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 0.48864(4) 0.33824(4) 0.74033(3) 0.03787(13) Uani d . 1 . .
O O1 0.8779(2) 0.7680(2) 0.9910(2) 0.0715(6) Uani d . 1 . .
O O2 0.66584(18) 0.5205(2) 0.84440(17) 0.0580(5) Uani d . 1 . .
O O3 0.26092(19) 0.2002(2) 0.67083(16) 0.0536(5) Uani d . 1 . .
O O4 0.5776(2) 0.0564(2) 0.90415(16) 0.0584(5) Uani d . 1 . .
O O5 0.51399(19) 0.21270(19) 0.81422(15) 0.0510(5) Uani d . 1 . .
O O6 0.4817(2) 0.4103(2) 0.59584(16) 0.0565(5) Uani d . 1 . .
O O7 0.2100(4) 0.2105(4) 0.3397(3) 0.1265(12) Uani d . 1 . .
O O1W 0.1448(3) 0.0178(3) 0.4351(2) 0.0872(8) Uani d D 1 . .
H H1W1 0.168(4) 0.059(4) 0.5069(9) 0.105 Uiso d D 1 . .
H H1W2 0.153(4) 0.084(3) 0.413(3) 0.105 Uiso d D 1 . .
N N1 0.5167(2) 0.5882(2) 0.90994(18) 0.0448(5) Uani d . 1 . .
N N2 0.4257(2) 0.4610(2) 0.83192(18) 0.0429(5) Uani d . 1 . .
N N3 0.0846(2) 0.2401(3) 0.7046(2) 0.0530(6) Uani d D 1 . .
H H3 0.017(2) 0.1608(18) 0.660(2) 0.064 Uiso d D 1 . .
N N4 0.6060(2) 0.1576(2) 0.67171(17) 0.0406(5) Uani d . 1 . .
N N5 0.5641(2) 0.2372(2) 0.64017(17) 0.0406(5) Uani d . 1 . .
N N6 0.5591(2) 0.3727(3) 0.4406(2) 0.0527(6) Uani d D 1 . .
H H6 0.544(3) 0.430(3) 0.418(2) 0.063 Uiso d D 1 . .
N N7 0.1231(3) 0.3539(4) 0.3902(3) 0.0870(10) Uani d . 1 . .
C C1 0.9606(4) 0.8932(4) 1.0792(3) 0.0838(11) Uani d . 1 . .
H H1 1.0543 0.9406 1.0972 0.101 Uiso calc R 1 . .
C C2 0.8913(4) 0.9391(4) 1.1360(3) 0.0743(10) Uani d . 1 . .
H H2 0.9261 1.0217 1.1989 0.089 Uiso calc R 1 . .
C C3 0.7542(3) 0.8375(3) 1.0817(2) 0.0543(7) Uani d . 1 . .
H H3A 0.6805 0.8401 1.1019 0.065 Uiso calc R 1 . .
C C4 0.7501(3) 0.7363(3) 0.9952(2) 0.0473(6) Uani d . 1 . .
C C5 0.6409(3) 0.6055(3) 0.9102(2) 0.0425(6) Uani d . 1 . .
C C6 0.2148(3) 0.2725(3) 0.7204(2) 0.0456(6) Uani d . 1 . .
C C7 0.2962(2) 0.4144(3) 0.8083(2) 0.0421(6) Uani d . 1 . .
C C8 0.2058(3) 0.4627(3) 0.8430(2) 0.0447(6) Uani d . 1 . .
C C9 0.2232(3) 0.5855(3) 0.9194(2) 0.0553(7) Uani d . 1 . .
H H9 0.3090 0.6589 0.9636 0.066 Uiso calc R 1 . .
C C10 0.1083(4) 0.5958(4) 0.9281(3) 0.0682(9) Uani d . 1 . .
H H10 0.1169 0.6778 0.9779 0.082 Uiso calc R 1 . .
C C11 -0.0186(3) 0.4850(4) 0.8634(3) 0.0709(9) Uani d . 1 . .
H H11 -0.0939 0.4938 0.8718 0.085 Uiso calc R 1 . .
C C12 -0.0379(3) 0.3611(4) 0.7864(3) 0.0623(8) Uani d . 1 . .
H H12 -0.1239 0.2875 0.7430 0.075 Uiso calc R 1 . .
C C13 0.0758(3) 0.3521(3) 0.7773(2) 0.0487(6) Uani d . 1 . .
C C14 0.6181(3) -0.0311(4) 0.9250(3) 0.0682(9) Uani d . 1 . .
H H14 0.6078 -0.0587 0.9841 0.082 Uiso calc R 1 . .
C C15 0.6745(3) -0.0724(3) 0.8495(3) 0.0627(8) Uani d . 1 . .
H H15 0.7100 -0.1317 0.8469 0.075 Uiso calc R 1 . .
C C16 0.6695(3) -0.0079(3) 0.7746(3) 0.0524(7) Uani d . 1 . .
H H16 0.7009 -0.0168 0.7127 0.063 Uiso calc R 1 . .
C C17 0.6104(3) 0.0691(3) 0.8102(2) 0.0441(6) Uani d . 1 . .
C C18 0.5727(2) 0.1531(3) 0.7664(2) 0.0397(5) Uani d . 1 . .
C C19 0.5330(3) 0.3554(3) 0.5333(2) 0.0459(6) Uani d . 1 . .
C C20 0.5793(2) 0.2607(3) 0.5509(2) 0.0422(6) Uani d . 1 . .
C C21 0.6341(2) 0.2229(3) 0.4619(2) 0.0436(6) Uani d . 1 . .
C C22 0.6909(3) 0.1385(3) 0.4341(2) 0.0526(7) Uani d . 1 . .
H H22 0.7013 0.0916 0.4779 0.063 Uiso calc R 1 . .
C C23 0.7322(3) 0.1256(3) 0.3391(3) 0.0636(8) Uani d . 1 . .
H H23 0.7696 0.0683 0.3182 0.076 Uiso calc R 1 . .
C C24 0.7183(3) 0.1973(3) 0.2746(3) 0.0660(9) Uani d . 1 . .
H H24 0.7475 0.1876 0.2116 0.079 Uiso calc R 1 . .
C C25 0.6621(3) 0.2828(3) 0.3020(2) 0.0600(8) Uani d . 1 . .
H H25 0.6531 0.3307 0.2588 0.072 Uiso calc R 1 . .
C C26 0.6202(3) 0.2940(3) 0.3953(2) 0.0479(6) Uani d . 1 . .
C C27 0.1768(6) 0.2935(6) 0.3242(4) 0.121(2) Uani d . 1 . .
H H27 0.1900 0.3152 0.2627 0.145 Uiso calc R 1 . .
C C28 0.1071(5) 0.3253(5) 0.4865(4) 0.1004(13) Uani d . 1 . .
H H28A 0.1883 0.3317 0.5249 0.151 Uiso calc R 1 . .
H H28B 0.0329 0.2329 0.4643 0.151 Uiso calc R 1 . .
H H28C 0.0892 0.3919 0.5356 0.151 Uiso calc R 1 . .
C C29 0.0825(5) 0.4465(6) 0.3654(6) 0.167(3) Uani d . 1 . .
H H29A 0.1070 0.4600 0.3013 0.251 Uiso calc R 1 . .
H H29B 0.1269 0.5348 0.4286 0.251 Uiso calc R 1 . .
H H29C -0.0137 0.4067 0.3498 0.251 Uiso calc R 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'
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
N2 Mn1 N5 . . 171.59(8) ?
N2 Mn1 O5 . . 111.99(8) ?
N5 Mn1 O5 . . 75.50(7) ?
N2 Mn1 O2 . . 75.65(8) ?
N5 Mn1 O2 . . 100.19(8) ?
O5 Mn1 O2 . . 96.41(8) ?
N2 Mn1 O3 . . 78.39(8) ?
N5 Mn1 O3 . . 105.49(8) ?
O5 Mn1 O3 . . 93.69(7) ?
O2 Mn1 O3 . . 154.03(7) ?
N2 Mn1 O6 . . 95.06(8) ?
N5 Mn1 O6 . . 77.73(7) ?
O5 Mn1 O6 . . 152.77(7) ?
O2 Mn1 O6 . . 93.09(8) ?
O3 Mn1 O6 . . 88.68(7) ?
C1 O1 C4 . . 104.9(3) ?
C5 O2 Mn1 . . 110.94(16) ?
C6 O3 Mn1 . . 105.12(16) ?
C14 O4 C17 . . 105.7(2) ?
C18 O5 Mn1 . . 111.41(15) ?
C19 O6 Mn1 . . 105.01(15) ?
H1W1 O1W H1W2 . . 103(4) ?
N2 N1 C5 . . 107.4(2) ?
C7 N2 N1 . . 122.6(2) ?
C7 N2 Mn1 . . 117.46(18) ?
N1 N2 Mn1 . . 119.86(16) ?
C6 N3 C13 . . 110.2(2) ?
C6 N3 H3 . . 124(2) ?
C13 N3 H3 . . 125(2) ?
N5 N4 C18 . . 107.04(19) ?
C20 N5 N4 . . 122.4(2) ?
C20 N5 Mn1 . . 117.93(17) ?
N4 N5 Mn1 . . 119.52(15) ?
C19 N6 C26 . . 110.0(2) ?
C19 N6 H6 . . 122(2) ?
C26 N6 H6 . . 128(2) ?
C27 N7 C28 . . 118.5(4) ?
C27 N7 C29 . . 121.1(5) ?
C28 N7 C29 . . 120.5(5) ?
C2 C1 O1 . . 111.8(3) ?
C2 C1 H1 . . 124.1 ?
O1 C1 H1 . . 124.1 ?
C1 C2 C3 . . 106.0(3) ?
C1 C2 H2 . . 127.0 ?
C3 C2 H2 . . 127.0 ?
C4 C3 C2 . . 106.9(3) ?
C4 C3 H3A . . 126.5 ?
C2 C3 H3A . . 126.5 ?
C3 C4 O1 . . 110.3(2) ?
C3 C4 C5 . . 133.2(3) ?
O1 C4 C5 . . 116.5(2) ?
O2 C5 N1 . . 126.0(2) ?
O2 C5 C4 . . 120.4(2) ?
N1 C5 C4 . . 113.6(2) ?
O3 C6 N3 . . 128.2(3) ?
O3 C6 C7 . . 125.2(2) ?
N3 C6 C7 . . 106.6(2) ?
N2 C7 C8 . . 138.1(3) ?
N2 C7 C6 . . 113.7(2) ?
C8 C7 C6 . . 108.2(2) ?
C9 C8 C13 . . 120.6(3) ?
C9 C8 C7 . . 134.3(3) ?
C13 C8 C7 . . 105.0(2) ?
C8 C9 C10 . . 117.8(3) ?
C8 C9 H9 . . 121.1 ?
C10 C9 H9 . . 121.1 ?
C11 C10 C9 . . 120.4(3) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C10 C11 C12 . . 122.4(3) ?
C10 C11 H11 . . 118.8 ?
C12 C11 H11 . . 118.8 ?
C13 C12 C11 . . 116.9(3) ?
C13 C12 H12 . . 121.6 ?
C11 C12 H12 . . 121.6 ?
C12 C13 C8 . . 121.7(3) ?
C12 C13 N3 . . 128.3(3) ?
C8 C13 N3 . . 110.0(2) ?
C15 C14 O4 . . 111.3(3) ?
C15 C14 H14 . . 124.3 ?
O4 C14 H14 . . 124.3 ?
C14 C15 C16 . . 106.3(3) ?
C14 C15 H15 . . 126.9 ?
C16 C15 H15 . . 126.9 ?
C17 C16 C15 . . 106.8(3) ?
C17 C16 H16 . . 126.6 ?
C15 C16 H16 . . 126.6 ?
C16 C17 O4 . . 109.9(2) ?
C16 C17 C18 . . 132.7(2) ?
O4 C17 C18 . . 117.3(2) ?
O5 C18 N4 . . 125.9(2) ?
O5 C18 C17 . . 120.5(2) ?
N4 C18 C17 . . 113.6(2) ?
O6 C19 N6 . . 127.8(2) ?
O6 C19 C20 . . 125.0(2) ?
N6 C19 C20 . . 107.2(2) ?
N5 C20 C21 . . 138.0(2) ?
N5 C20 C19 . . 114.3(2) ?
C21 C20 C19 . . 107.7(2) ?
C22 C21 C26 . . 120.3(2) ?
C22 C21 C20 . . 134.3(2) ?
C26 C21 C20 . . 105.4(2) ?
C21 C22 C23 . . 118.1(3) ?
C21 C22 H22 . . 121.0 ?
C23 C22 H22 . . 121.0 ?
C22 C23 C24 . . 120.9(3) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C25 C24 C23 . . 121.5(3) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C26 C25 C24 . . 117.4(3) ?
C26 C25 H25 . . 121.3 ?
C24 C25 H25 . . 121.3 ?
C25 C26 C21 . . 121.9(3) ?
C25 C26 N6 . . 128.5(3) ?
C21 C26 N6 . . 109.6(2) ?
O7 C27 N7 . . 123.8(5) ?
O7 C27 H27 . . 118.1 ?
N7 C27 H27 . . 118.1 ?
N7 C28 H28A . . 109.5 ?
N7 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N7 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N7 C29 H29A . . 109.5 ?
N7 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
N7 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
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 N2 . 2.016(2) y
Mn1 N5 . 2.023(2) y
Mn1 O5 . 2.0667(18) y
Mn1 O2 . 2.076(2) y
Mn1 O3 . 2.2676(19) y
Mn1 O6 . 2.2998(19) y
O1 C1 . 1.364(4) ?
O1 C4 . 1.367(3) ?
O2 C5 . 1.261(3) ?
O3 C6 . 1.243(3) ?
O4 C14 . 1.359(4) ?
O4 C17 . 1.372(3) ?
O5 C18 . 1.255(3) ?
O6 C19 . 1.249(3) ?
O7 C27 . 1.231(7) ?
O1W H1W1 . 0.860(10) ?
O1W H1W2 . 0.860(10) ?
N1 N2 . 1.341(3) ?
N1 C5 . 1.353(3) ?
N2 C7 . 1.301(3) ?
N3 C6 . 1.346(3) ?
N3 C13 . 1.411(4) ?
N3 H3 . 0.860(10) ?
N4 N5 . 1.343(3) ?
N4 C18 . 1.361(3) ?
N5 C20 . 1.301(3) ?
N6 C19 . 1.348(3) ?
N6 C26 . 1.415(4) ?
N6 H6 . 0.870(10) ?
N7 C27 . 1.330(7) ?
N7 C28 . 1.419(5) ?
N7 C29 . 1.438(5) ?
C1 C2 . 1.325(5) ?
C1 H1 . 0.93 ?
C2 C3 . 1.408(4) ?
C2 H2 . 0.93 ?
C3 C4 . 1.342(4) ?
C3 H3A . 0.93 ?
C4 C5 . 1.448(4) ?
C6 C7 . 1.470(4) ?
C7 C8 . 1.437(3) ?
C8 C9 . 1.381(4) ?
C8 C13 . 1.404(4) ?
C9 C10 . 1.391(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.381(5) ?
C10 H10 . 0.93 ?
C11 C12 . 1.385(5) ?
C11 H11 . 0.93 ?
C12 C13 . 1.371(4) ?
C12 H12 . 0.93 ?
C14 C15 . 1.336(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.413(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.350(4) ?
C16 H16 . 0.93 ?
C17 C18 . 1.446(3) ?
C19 C20 . 1.466(4) ?
C20 C21 . 1.443(4) ?
C21 C22 . 1.379(4) ?
C21 C26 . 1.407(4) ?
C22 C23 . 1.385(4) ?
C22 H22 . 0.93 ?
C23 C24 . 1.391(5) ?
C23 H23 . 0.93 ?
C24 C25 . 1.383(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.369(4) ?
C25 H25 . 0.93 ?
C27 H27 . 0.93 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
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
O1W H1W1 O3 . 0.860(10) 2.06(2) 2.896(3) 165(4)
O1W H1W2 O7 . 0.860(10) 1.93(2) 2.762(5) 161(4)
N3 H3 O1W 2_556 0.860(10) 1.960(10) 2.811(4) 176(3)
N6 H6 O6 2_666 0.870(10) 2.050(10) 2.899(3) 167(3)
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 Mn1 O2 C5 . . . . 2.65(17) ?
N5 Mn1 O2 C5 . . . . 175.17(17) ?
O5 Mn1 O2 C5 . . . . -108.46(18) ?
O3 Mn1 O2 C5 . . . . 3.8(3) ?
O6 Mn1 O2 C5 . . . . 97.10(18) ?
N2 Mn1 O3 C6 . . . . 3.01(16) ?
N5 Mn1 O3 C6 . . . . -169.32(16) ?
O5 Mn1 O3 C6 . . . . 114.71(16) ?
O2 Mn1 O3 C6 . . . . 1.9(3) ?
O6 Mn1 O3 C6 . . . . -92.44(17) ?
N2 Mn1 O5 C18 . . . . -169.67(16) ?
N5 Mn1 O5 C18 . . . . 6.30(17) ?
O2 Mn1 O5 C18 . . . . -92.60(17) ?
O3 Mn1 O5 C18 . . . . 111.36(17) ?
O6 Mn1 O5 C18 . . . . 17.1(3) ?
N2 Mn1 O6 C19 . . . . 172.82(18) ?
N5 Mn1 O6 C19 . . . . -2.79(17) ?
O5 Mn1 O6 C19 . . . . -13.5(3) ?
O2 Mn1 O6 C19 . . . . 96.97(18) ?
O3 Mn1 O6 C19 . . . . -108.96(18) ?
C5 N1 N2 C7 . . . . -177.6(2) ?
C5 N1 N2 Mn1 . . . . -0.9(3) ?
O5 Mn1 N2 C7 . . . . -92.86(19) ?
O2 Mn1 N2 C7 . . . . 175.9(2) ?
O3 Mn1 N2 C7 . . . . -3.56(18) ?
O6 Mn1 N2 C7 . . . . 84.04(19) ?
O5 Mn1 N2 N1 . . . . 90.30(18) ?
O2 Mn1 N2 N1 . . . . -0.89(17) ?
O3 Mn1 N2 N1 . . . . 179.61(18) ?
O6 Mn1 N2 N1 . . . . -92.79(18) ?
C18 N4 N5 C20 . . . . -179.0(2) ?
C18 N4 N5 Mn1 . . . . 6.2(2) ?
O5 Mn1 N5 C20 . . . . 177.8(2) ?
O2 Mn1 N5 C20 . . . . -88.14(19) ?
O3 Mn1 N5 C20 . . . . 87.97(19) ?
O6 Mn1 N5 C20 . . . . 2.83(18) ?
O5 Mn1 N5 N4 . . . . -7.14(16) ?
O2 Mn1 N5 N4 . . . . 86.91(18) ?
O3 Mn1 N5 N4 . . . . -96.98(17) ?
O6 Mn1 N5 N4 . . . . 177.88(18) ?
C4 O1 C1 C2 . . . . -0.1(4) ?
O1 C1 C2 C3 . . . . 0.0(4) ?
C1 C2 C3 C4 . . . . 0.0(4) ?
C2 C3 C4 O1 . . . . -0.1(3) ?
C2 C3 C4 C5 . . . . 179.2(3) ?
C1 O1 C4 C3 . . . . 0.1(3) ?
C1 O1 C4 C5 . . . . -179.3(3) ?
Mn1 O2 C5 N1 . . . . -4.7(3) ?
Mn1 O2 C5 C4 . . . . 176.15(18) ?
N2 N1 C5 O2 . . . . 3.9(3) ?
N2 N1 C5 C4 . . . . -176.9(2) ?
C3 C4 C5 O2 . . . . -172.0(3) ?
O1 C4 C5 O2 . . . . 7.2(4) ?
C3 C4 C5 N1 . . . . 8.7(4) ?
O1 C4 C5 N1 . . . . -172.1(2) ?
Mn1 O3 C6 N3 . . . . 176.3(2) ?
Mn1 O3 C6 C7 . . . . -2.4(3) ?
C13 N3 C6 O3 . . . . -179.2(3) ?
C13 N3 C6 C7 . . . . -0.3(3) ?
N1 N2 C7 C8 . . . . 1.0(5) ?
Mn1 N2 C7 C8 . . . . -175.8(3) ?
N1 N2 C7 C6 . . . . -179.9(2) ?
Mn1 N2 C7 C6 . . . . 3.4(3) ?
O3 C6 C7 N2 . . . . -0.3(4) ?
N3 C6 C7 N2 . . . . -179.3(2) ?
O3 C6 C7 C8 . . . . 179.1(2) ?
N3 C6 C7 C8 . . . . 0.2(3) ?
N2 C7 C8 C9 . . . . 0.4(5) ?
C6 C7 C8 C9 . . . . -178.8(3) ?
N2 C7 C8 C13 . . . . 179.3(3) ?
C6 C7 C8 C13 . . . . 0.0(3) ?
C13 C8 C9 C10 . . . . -0.5(4) ?
C7 C8 C9 C10 . . . . 178.2(3) ?
C8 C9 C10 C11 . . . . 1.2(5) ?
C9 C10 C11 C12 . . . . -1.2(5) ?
C10 C11 C12 C13 . . . . 0.4(5) ?
C11 C12 C13 C8 . . . . 0.2(4) ?
C11 C12 C13 N3 . . . . -178.6(3) ?
C9 C8 C13 C12 . . . . -0.2(4) ?
C7 C8 C13 C12 . . . . -179.2(2) ?
C9 C8 C13 N3 . . . . 178.8(2) ?
C7 C8 C13 N3 . . . . -0.2(3) ?
C6 N3 C13 C12 . . . . 179.3(3) ?
C6 N3 C13 C8 . . . . 0.3(3) ?
C17 O4 C14 C15 . . . . 0.3(4) ?
O4 C14 C15 C16 . . . . -0.3(4) ?
C14 C15 C16 C17 . . . . 0.2(4) ?
C15 C16 C17 O4 . . . . 0.0(3) ?
C15 C16 C17 C18 . . . . -177.2(3) ?
C14 O4 C17 C16 . . . . -0.1(3) ?
C14 O4 C17 C18 . . . . 177.5(2) ?
Mn1 O5 C18 N4 . . . . -5.7(3) ?
Mn1 O5 C18 C17 . . . . 174.99(18) ?
N5 N4 C18 O5 . . . . 0.0(3) ?
N5 N4 C18 C17 . . . . 179.4(2) ?
C16 C17 C18 O5 . . . . 177.8(3) ?
O4 C17 C18 O5 . . . . 0.9(4) ?
C16 C17 C18 N4 . . . . -1.6(4) ?
O4 C17 C18 N4 . . . . -178.5(2) ?
Mn1 O6 C19 N6 . . . . -175.7(2) ?
Mn1 O6 C19 C20 . . . . 2.7(3) ?
C26 N6 C19 O6 . . . . 178.8(3) ?
C26 N6 C19 C20 . . . . 0.2(3) ?
N4 N5 C20 C21 . . . . 0.2(5) ?
Mn1 N5 C20 C21 . . . . 175.1(3) ?
N4 N5 C20 C19 . . . . -177.3(2) ?
Mn1 N5 C20 C19 . . . . -2.4(3) ?
O6 C19 C20 N5 . . . . -0.6(4) ?
N6 C19 C20 N5 . . . . 178.1(2) ?
O6 C19 C20 C21 . . . . -178.9(3) ?
N6 C19 C20 C21 . . . . -0.2(3) ?
N5 C20 C21 C22 . . . . 2.7(6) ?
C19 C20 C21 C22 . . . . -179.7(3) ?
N5 C20 C21 C26 . . . . -177.5(3) ?
C19 C20 C21 C26 . . . . 0.1(3) ?
C26 C21 C22 C23 . . . . -0.5(4) ?
C20 C21 C22 C23 . . . . 179.3(3) ?
C21 C22 C23 C24 . . . . 0.9(4) ?
C22 C23 C24 C25 . . . . -0.6(5) ?
C23 C24 C25 C26 . . . . -0.1(5) ?
C24 C25 C26 C21 . . . . 0.5(4) ?
C24 C25 C26 N6 . . . . -179.5(3) ?
C22 C21 C26 C25 . . . . -0.2(4) ?
C20 C21 C26 C25 . . . . 180.0(2) ?
C22 C21 C26 N6 . . . . 179.8(2) ?
C20 C21 C26 N6 . . . . 0.0(3) ?
C19 N6 C26 C25 . . . . 179.9(3) ?
C19 N6 C26 C21 . . . . -0.1(3) ?
C28 N7 C27 O7 . . . . 2.2(7) ?
C29 N7 C27 O7 . . . . -178.0(5) ?
