#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221895.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_2221895
loop_
_publ_author_name
'Jiang, Mei-Xiang'
'Feng, Yun-Long'
_publ_section_title
;Bis(μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)-κ²O⁵:O¹;κ²O¹:O⁵-[diaqua(phenanthroline-κ²N,N')manganese(II)]
 dihydrate
;
_journal_coeditor_code           AT2783
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m654
_journal_paper_doi               10.1107/S1600536809017668
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn2 (C8 H5 N O5)2 (C12 H8 N2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C40 H34 Mn2 N6 O14, 2(H2 O)'
_chemical_formula_sum            'C40 H38 Mn2 N6 O16'
_chemical_formula_weight         968.64
_chemical_name_systematic
;
Bis(μ-5-carboxylato-1-carboxylatomethyl-2-oxidopyridinium)-
κ²O⁵:O¹;κ²O¹:O⁵-
[diaqua(phenanthroline-κ²N,N')manganese(II)] dihydrate
;
_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                98.744(10)
_cell_angle_beta                 103.553(10)
_cell_angle_gamma                110.252(7)
_cell_formula_units_Z            1
_cell_length_a                   7.7726(11)
_cell_length_b                   9.9519(14)
_cell_length_c                   15.411(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.81
_cell_volume                     1051.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       ω
_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  0.1706
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19359
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0514
_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)+(0.083P)²+0.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                3675
_reflns_number_total             4779
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2783.cif
_cod_data_source_block           I
_cod_database_code               2221895
_cod_database_fobs_code          2221895
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 0.34180(4) 0.38197(3) 0.24659(2) 0.03192(14) Uani d . 1 . .
C C1 0.8430(3) 0.9583(2) 0.60141(17) 0.0399(5) Uani d . 1 . .
H H1A 0.7365 0.9575 0.5533 0.048 Uiso calc R 1 . .
H H1B 0.9335 1.0605 0.6284 0.048 Uiso calc R 1 . .
C C2 0.7670(3) 0.89610(18) 0.67529(14) 0.0334(4) Uani d . 1 . .
C C3 1.1327(3) 0.9121(2) 0.60386(16) 0.0416(5) Uani d . 1 . .
C C4 1.2123(3) 0.8185(2) 0.56435(17) 0.0447(5) Uani d . 1 . .
H H4 1.3421 0.8388 0.5905 0.054 Uiso calc R 1 . .
C C5 1.1068(3) 0.7009(2) 0.49014(16) 0.0397(5) Uani d . 1 . .
H H5 1.1640 0.6423 0.4663 0.048 Uiso calc R 1 . .
C C6 0.9079(3) 0.66801(19) 0.44911(15) 0.0350(5) Uani d . 1 . .
C C7 0.8321(3) 0.75625(19) 0.48720(15) 0.0358(5) Uani d . 1 . .
H H7 0.7016 0.7344 0.4620 0.043 Uiso calc R 1 . .
C C8 0.7808(3) 0.5421(2) 0.36561(15) 0.0363(5) Uani d . 1 . .
C C9 -0.0500(3) 0.1365(2) 0.09487(19) 0.0561(7) Uani d . 1 . .
H H9 -0.0641 0.0926 0.1433 0.067 Uiso calc R 1 . .
C C10 -0.1881(4) 0.0671(3) 0.0077(2) 0.0672(9) Uani d . 1 . .
H H10 -0.2900 -0.0226 -0.0012 0.081 Uiso calc R 1 . .
C C11 -0.1736(3) 0.1298(2) -0.06335(19) 0.0565(7) Uani d . 1 . .
H H11 -0.2654 0.0839 -0.1212 0.068 Uiso calc R 1 . .
C C12 -0.0184(3) 0.2654(2) -0.04935(16) 0.0413(5) Uani d . 1 . .
C C13 0.0048(3) 0.3422(3) -0.11964(18) 0.0506(6) Uani d . 1 . .
H H13 -0.0821 0.2997 -0.1789 0.061 Uiso calc R 1 . .
C C14 0.1498(3) 0.4747(3) -0.10162(17) 0.0495(6) Uani d . 1 . .
H H14 0.1607 0.5238 -0.1481 0.059 Uiso calc R 1 . .
C C15 0.2884(3) 0.5414(2) -0.01126(16) 0.0405(5) Uani d . 1 . .
C C16 0.4418(4) 0.6812(2) 0.01077(19) 0.0509(6) Uani d . 1 . .
H H16 0.4584 0.7336 -0.0338 0.061 Uiso calc R 1 . .
C C17 0.5659(3) 0.7382(2) 0.09913(19) 0.0509(6) Uani d . 1 . .
H H17 0.6660 0.8312 0.1156 0.061 Uiso calc R 1 . .
C C18 0.5416(3) 0.6564(2) 0.16410(17) 0.0429(5) Uani d . 1 . .
H H18 0.6289 0.6962 0.2234 0.051 Uiso calc R 1 . .
C C19 0.2732(3) 0.46827(18) 0.05867(14) 0.0331(4) Uani d . 1 . .
C C20 0.1150(3) 0.32712(18) 0.04029(14) 0.0338(4) Uani d . 1 . .
O O1W 0.2082(2) 0.51934(15) 0.30069(13) 0.0469(4) Uani d D 1 . .
H H1WA 0.107(3) 0.494(3) 0.3146(19) 0.056 Uiso d D 1 . .
H H1WB 0.262(3) 0.6101(18) 0.3185(18) 0.056 Uiso d D 1 . .
O O1 0.6879(2) 0.96382(15) 0.71523(12) 0.0473(4) Uani d . 1 . .
O O2W 0.5101(2) 0.24567(16) 0.20164(12) 0.0439(4) Uani d D 1 . .
H H2WA 0.612(3) 0.297(2) 0.2403(16) 0.053 Uiso d D 1 . .
H H2WB 0.459(3) 0.177(2) 0.2261(16) 0.053 Uiso d D 1 . .
O O2 0.7879(2) 0.78107(15) 0.68951(12) 0.0440(4) Uani d . 1 . .
O O3 1.2212(2) 1.02222(18) 0.67190(14) 0.0640(6) Uani d . 1 . .
O O3W 0.5827(3) 1.18225(16) 0.65623(18) 0.0688(6) Uani d D 1 . .
H H3WA 0.632(4) 1.129(3) 0.680(2) 0.083 Uiso d D 1 . .
H H3WB 0.471(3) 1.149(3) 0.659(2) 0.083 Uiso d D 1 . .
O O4 0.84928(19) 0.46805(15) 0.32338(12) 0.0449(4) Uani d . 1 . .
O O5 0.6043(2) 0.52140(18) 0.34392(12) 0.0526(5) Uani d . 1 . .
N N1 0.9381(2) 0.87521(16) 0.56051(13) 0.0361(4) Uani d . 1 . .
N N2 0.3998(2) 0.52424(16) 0.14566(13) 0.0351(4) Uani d . 1 . .
N N3 0.0999(2) 0.26257(16) 0.11052(13) 0.0390(4) Uani d . 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
O5 Mn1 O2 . 2_666 105.32(7) ?
O5 Mn1 O1W . . 89.47(6) ?
O2 Mn1 O1W 2_666 . 90.24(6) ?
O5 Mn1 N2 . . 90.90(7) ?
O2 Mn1 N2 2_666 . 163.71(6) ?
O1W Mn1 N2 . . 88.34(7) ?
O5 Mn1 N3 . . 162.47(8) ?
O2 Mn1 N3 2_666 . 91.35(6) ?
O1W Mn1 N3 . . 95.98(7) ?
N2 Mn1 N3 . . 72.68(6) ?
O5 Mn1 O2W . . 85.20(6) ?
O2 Mn1 O2W 2_666 . 89.67(6) ?
O1W Mn1 O2W . . 174.44(6) ?
N2 Mn1 O2W . . 93.29(6) ?
N3 Mn1 O2W . . 89.58(6) ?
N1 C1 C2 . . 112.73(16) ?
N1 C1 H1A . . 109.0 ?
C2 C1 H1A . . 109.0 ?
N1 C1 H1B . . 109.0 ?
C2 C1 H1B . . 109.0 ?
H1A C1 H1B . . 107.8 ?
O1 C2 O2 . . 126.3(2) ?
O1 C2 C1 . . 116.48(17) ?
O2 C2 C1 . . 117.18(19) ?
O3 C3 N1 . . 118.6(2) ?
O3 C3 C4 . . 126.2(2) ?
N1 C3 C4 . . 115.20(17) ?
C5 C4 C3 . . 122.79(19) ?
C5 C4 H4 . . 118.6 ?
C3 C4 H4 . . 118.6 ?
C4 C5 C6 . . 119.4(2) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
C7 C6 C5 . . 117.71(18) ?
C7 C6 C8 . . 119.05(17) ?
C5 C6 C8 . . 123.23(19) ?
C6 C7 N1 . . 122.87(18) ?
C6 C7 H7 . . 118.6 ?
N1 C7 H7 . . 118.6 ?
O4 C8 O5 . . 124.86(19) ?
O4 C8 C6 . . 120.83(18) ?
O5 C8 C6 . . 114.31(19) ?
N3 C9 C10 . . 122.1(2) ?
N3 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C11 C10 C9 . . 120.2(2) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C12 . . 119.5(2) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C11 C12 C20 . . 116.6(2) ?
C11 C12 C13 . . 123.4(2) ?
C20 C12 C13 . . 120.00(19) ?
C14 C13 C12 . . 121.1(2) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C13 C14 C15 . . 120.6(2) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C19 C15 C16 . . 117.6(2) ?
C19 C15 C14 . . 120.02(19) ?
C16 C15 C14 . . 122.4(2) ?
C17 C16 C15 . . 118.7(2) ?
C17 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
C16 C17 C18 . . 119.7(2) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
N2 C18 C17 . . 123.2(2) ?
N2 C18 H18 . . 118.4 ?
C17 C18 H18 . . 118.4 ?
N2 C19 C15 . . 123.24(17) ?
N2 C19 C20 . . 117.09(18) ?
C15 C19 C20 . . 119.66(18) ?
N3 C20 C12 . . 123.26(18) ?
N3 C20 C19 . . 118.13(17) ?
C12 C20 C19 . . 118.59(19) ?
Mn1 O1W H1WA . . 128.8(17) ?
Mn1 O1W H1WB . . 122.9(17) ?
H1WA O1W H1WB . . 108(2) ?
Mn1 O2W H2WA . . 96(2) ?
Mn1 O2W H2WB . . 93.0(18) ?
H2WA O2W H2WB . . 104(2) ?
C2 O2 Mn1 . 2_666 134.18(16) ?
H3WA O3W H3WB . . 104(2) ?
C8 O5 Mn1 . . 140.26(15) ?
C7 N1 C3 . . 121.96(18) ?
C7 N1 C1 . . 119.42(17) ?
C3 N1 C1 . . 118.32(17) ?
C18 N2 C19 . . 117.50(19) ?
C18 N2 Mn1 . . 126.40(15) ?
C19 N2 Mn1 . . 116.08(12) ?
C9 N3 C20 . . 118.22(18) ?
C9 N3 Mn1 . . 125.89(16) ?
C20 N3 Mn1 . . 115.89(12) ?
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 O5 . 2.0761(14) ?
Mn1 O2 2_666 2.1066(15) ?
Mn1 O1W . 2.1643(15) ?
Mn1 N2 . 2.2768(18) ?
Mn1 N3 . 2.2788(17) ?
Mn1 O2W . 2.3237(17) ?
C1 N1 . 1.454(3) ?
C1 C2 . 1.518(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 O1 . 1.245(2) ?
C2 O2 . 1.254(2) ?
C3 O3 . 1.251(2) ?
C3 N1 . 1.391(3) ?
C3 C4 . 1.423(3) ?
C4 C5 . 1.356(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.423(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.352(3) ?
C6 C8 . 1.503(3) ?
C7 N1 . 1.356(2) ?
C7 H7 . 0.9300 ?
C8 O4 . 1.240(3) ?
C8 O5 . 1.267(2) ?
C9 N3 . 1.324(2) ?
C9 C10 . 1.401(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.348(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.409(3) ?
C11 H11 . 0.9300 ?
C12 C20 . 1.411(3) ?
C12 C13 . 1.428(3) ?
C13 C14 . 1.341(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.436(3) ?
C14 H14 . 0.9300 ?
C15 C19 . 1.394(3) ?
C15 C16 . 1.411(3) ?
C16 C17 . 1.370(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.390(3) ?
C17 H17 . 0.9300 ?
C18 N2 . 1.327(2) ?
C18 H18 . 0.9300 ?
C19 N2 . 1.361(3) ?
C19 C20 . 1.444(2) ?
C20 N3 . 1.348(3) ?
O1W H1WA . 0.831(16) ?
O1W H1WB . 0.822(15) ?
O2W H2WA . 0.807(16) ?
O2W H2WB . 0.856(16) ?
O2 Mn1 2_666 2.1066(15) ?
O3W H3WA . 0.833(17) ?
O3W H3WB . 0.833(17) ?
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 H1WA O4 1_455 0.831(16) 1.967(18) 2.773(2) 163(3)
O1W H1WB O3W 2_676 0.822(15) 1.920(15) 2.730(2) 169(3)
O2W H2WA O4 . 0.807(16) 1.998(15) 2.783(2) 164(2)
O2W H2WA O5 . 0.807(16) 2.57(3) 2.984(2) 114(2)
O2W H2WB O1 2_666 0.856(16) 1.959(16) 2.806(2) 170(3)
O3W H3WA O1 . 0.833(17) 1.962(19) 2.775(2) 165(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
N1 C1 C2 O1 . . . . 178.22(17) ?
N1 C1 C2 O2 . . . . -2.5(3) ?
O3 C3 C4 C5 . . . . -179.9(3) ?
N1 C3 C4 C5 . . . . -0.4(3) ?
C3 C4 C5 C6 . . . . 0.0(4) ?
C4 C5 C6 C7 . . . . -0.6(3) ?
C4 C5 C6 C8 . . . . 178.7(2) ?
C5 C6 C7 N1 . . . . 1.6(3) ?
C8 C6 C7 N1 . . . . -177.63(18) ?
C7 C6 C8 O4 . . . . 172.8(2) ?
C5 C6 C8 O4 . . . . -6.4(3) ?
C7 C6 C8 O5 . . . . -6.9(3) ?
C5 C6 C8 O5 . . . . 173.9(2) ?
N3 C9 C10 C11 . . . . -1.5(5) ?
C9 C10 C11 C12 . . . . 0.2(5) ?
C10 C11 C12 C20 . . . . 0.3(4) ?
C10 C11 C12 C13 . . . . -177.8(3) ?
C11 C12 C13 C14 . . . . 176.6(2) ?
C20 C12 C13 C14 . . . . -1.5(4) ?
C12 C13 C14 C15 . . . . 1.3(4) ?
C13 C14 C15 C19 . . . . 0.2(3) ?
C13 C14 C15 C16 . . . . -179.3(2) ?
C19 C15 C16 C17 . . . . -0.7(3) ?
C14 C15 C16 C17 . . . . 178.9(2) ?
C15 C16 C17 C18 . . . . 1.7(4) ?
C16 C17 C18 N2 . . . . -1.3(4) ?
C16 C15 C19 N2 . . . . -0.9(3) ?
C14 C15 C19 N2 . . . . 179.6(2) ?
C16 C15 C19 C20 . . . . 178.02(19) ?
C14 C15 C19 C20 . . . . -1.5(3) ?
C11 C12 C20 N3 . . . . 0.2(3) ?
C13 C12 C20 N3 . . . . 178.5(2) ?
C11 C12 C20 C19 . . . . -178.11(19) ?
C13 C12 C20 C19 . . . . 0.1(3) ?
N2 C19 C20 N3 . . . . 1.9(3) ?
C15 C19 C20 N3 . . . . -177.08(18) ?
N2 C19 C20 C12 . . . . -179.65(18) ?
C15 C19 C20 C12 . . . . 1.4(3) ?
O1 C2 O2 Mn1 . . . 2_666 17.7(3) ?
C1 C2 O2 Mn1 . . . 2_666 -161.47(15) ?
O4 C8 O5 Mn1 . . . . 1.0(4) ?
C6 C8 O5 Mn1 . . . . -179.30(18) ?
O2 Mn1 O5 C8 2_666 . . . 96.6(3) ?
O1W Mn1 O5 C8 . . . . -173.3(3) ?
N2 Mn1 O5 C8 . . . . -84.9(3) ?
N3 Mn1 O5 C8 . . . . -64.8(4) ?
O2W Mn1 O5 C8 . . . . 8.3(3) ?
C6 C7 N1 C3 . . . . -2.2(3) ?
C6 C7 N1 C1 . . . . -175.7(2) ?
O3 C3 N1 C7 . . . . -179.1(2) ?
C4 C3 N1 C7 . . . . 1.5(3) ?
O3 C3 N1 C1 . . . . -5.4(3) ?
C4 C3 N1 C1 . . . . 175.09(19) ?
C2 C1 N1 C7 . . . . 87.7(2) ?
C2 C1 N1 C3 . . . . -86.1(2) ?
C17 C18 N2 C19 . . . . -0.3(3) ?
C17 C18 N2 Mn1 . . . . -178.77(18) ?
C15 C19 N2 C18 . . . . 1.4(3) ?
C20 C19 N2 C18 . . . . -177.59(18) ?
C15 C19 N2 Mn1 . . . . -179.97(16) ?
C20 C19 N2 Mn1 . . . . 1.1(2) ?
O5 Mn1 N2 C18 . . . . -9.93(18) ?
O2 Mn1 N2 C18 2_666 . . . 164.7(2) ?
O1W Mn1 N2 C18 . . . . 79.51(18) ?
N3 Mn1 N2 C18 . . . . 176.30(19) ?
O2W Mn1 N2 C18 . . . . -95.17(18) ?
O5 Mn1 N2 C19 . . . . 171.54(14) ?
O2 Mn1 N2 C19 2_666 . . . -13.9(3) ?
O1W Mn1 N2 C19 . . . . -99.02(14) ?
N3 Mn1 N2 C19 . . . . -2.23(13) ?
O2W Mn1 N2 C19 . . . . 86.30(14) ?
C10 C9 N3 C20 . . . . 2.0(4) ?
C10 C9 N3 Mn1 . . . . -177.0(2) ?
C12 C20 N3 C9 . . . . -1.4(3) ?
C19 C20 N3 C9 . . . . 176.9(2) ?
C12 C20 N3 Mn1 . . . . 177.73(16) ?
C19 C20 N3 Mn1 . . . . -3.9(2) ?
O5 Mn1 N3 C9 . . . . 161.2(2) ?
O2 Mn1 N3 C9 2_666 . . . -0.9(2) ?
O1W Mn1 N3 C9 . . . . -91.3(2) ?
N2 Mn1 N3 C9 . . . . -177.7(2) ?
O2W Mn1 N3 C9 . . . . 88.7(2) ?
O5 Mn1 N3 C20 . . . . -17.9(3) ?
O2 Mn1 N3 C20 2_666 . . . 179.98(15) ?
O1W Mn1 N3 C20 . . . . 89.60(15) ?
N2 Mn1 N3 C20 . . . . 3.23(14) ?
O2W Mn1 N3 C20 . . . . -90.35(15) ?
