#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/87/2018722.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_2018722
loop_
_publ_author_name
'Lennartson, Anders'
'McKenzie, Christine J.'
_publ_section_title
;
 Oxidation of a dinuclear manganese(II) complex to an oxide-bridged
 dimanganese(IV) complex
;
_journal_coeditor_code           QS3017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m347
_journal_page_last               m352
_journal_paper_doi               10.1107/S0108270112043296
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Mn2 O2 (C15 H16 N3 O2)2] [Ce (N O3)4 (H2 O)3]2'
_chemical_formula_moiety         'C30 H32 Mn2 N6 O6 2+, 2(Ce H6 N4 O15 -)'
_chemical_formula_sum            'C30 H44 Ce2 Mn2 N14 O36'
_chemical_formula_weight         1566.91
_chemical_name_systematic
;
di-μ-oxido-bis(bis{3-[bis(pyridin-2-ylmethyl)amino]propionato}manganese(IV))
bis[triaquatetranitratocerate(IV)]
;
_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                94.978(3)
_cell_angle_beta                 110.547(2)
_cell_angle_gamma                104.276(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8698(5)
_cell_length_b                   10.6007(6)
_cell_length_c                   13.9273(8)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.75
_cell_volume                     1297.99(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0149
_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            39127
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0165
_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)+(0.0185P)²+1.0956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                4778
_reflns_number_total             5058
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3017.cif
_cod_data_source_block           III
_cod_original_cell_volume        1297.99(12)
_cod_database_code               2018722
_cod_database_fobs_code          2018722
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_symmetry_multiplicity
C C1 0.4550(2) 1.0267(2) 0.10497(15) 0.0214(4) Uani d . 1 1
C C2 0.4439(2) 0.8834(2) 0.11220(16) 0.0231(4) Uani d . 1 1
H H2A 0.4327 0.8681 0.1785 0.028 Uiso calc R 1 1
H H2B 0.5408 0.8687 0.1161 0.028 Uiso calc R 1 1
C C3 0.3161(2) 0.78036(19) 0.02390(16) 0.0206(4) Uani d . 1 1
H H3A 0.3276 0.7948 -0.0425 0.025 Uiso calc R 1 1
H H3B 0.3268 0.6916 0.0344 0.025 Uiso calc R 1 1
C C4 0.1188(2) 0.72883(19) 0.09929(15) 0.0196(4) Uani d . 1 1
H H4A 0.1643 0.6569 0.1196 0.023 Uiso calc R 1 1
H H4B 0.0074 0.6924 0.0755 0.023 Uiso calc R 1 1
C C5 0.1781(2) 0.84119(19) 0.19166(15) 0.0201(4) Uani d . 1 1
C C6 0.2197(2) 0.8258(2) 0.29426(16) 0.0268(5) Uani d . 1 1
H H6 0.2073 0.7397 0.3109 0.032 Uiso calc R 1 1
C C7 0.2796(3) 0.9367(2) 0.37265(17) 0.0315(5) Uani d . 1 1
H H7 0.3083 0.9271 0.4436 0.038 Uiso calc R 1 1
C C8 0.2978(2) 1.0622(2) 0.34789(17) 0.0285(5) Uani d . 1 1
H H8 0.3407 1.1393 0.4013 0.034 Uiso calc R 1 1
C C9 0.2522(2) 1.0724(2) 0.24395(16) 0.0226(4) Uani d . 1 1
H H9 0.2642 1.1577 0.2258 0.027 Uiso calc R 1 1
C C10 0.0504(2) 0.70221(19) -0.09347(15) 0.0202(4) Uani d . 1 1
H H10A -0.0541 0.6748 -0.0953 0.024 Uiso calc R 1 1
H H10B 0.0777 0.6216 -0.1099 0.024 Uiso calc R 1 1
C C11 0.0597(2) 0.79033(19) -0.17233(15) 0.0191(4) Uani d . 1 1
C C12 0.0328(2) 0.7463(2) -0.27556(16) 0.0244(4) Uani d . 1 1
H H12 0.0089 0.6545 -0.3021 0.029 Uiso calc R 1 1
C C13 0.0411(2) 0.8381(2) -0.33972(17) 0.0282(5) Uani d . 1 1
H H13 0.0192 0.8090 -0.4115 0.034 Uiso calc R 1 1
C C14 0.0815(2) 0.9726(2) -0.29975(17) 0.0268(4) Uani d . 1 1
H H14 0.0890 1.0364 -0.3430 0.032 Uiso calc R 1 1
C C15 0.1105(2) 1.0111(2) -0.19550(16) 0.0223(4) Uani d . 1 1
H H15 0.1415 1.1029 -0.1662 0.027 Uiso calc R 1 1
Ce Ce1 0.645983(12) 0.537145(10) 0.302107(8) 0.01712(4) Uani d . 1 1
Mn Mn1 0.12793(3) 0.96400(3) 0.01495(2) 0.01624(7) Uani d . 1 1
N N1 0.15897(17) 0.78008(15) 0.01278(12) 0.0169(3) Uani d . 1 1
N N2 0.19097(18) 0.96344(16) 0.16757(12) 0.0187(3) Uani d . 1 1
N N3 0.09570(18) 0.92122(16) -0.13466(12) 0.0186(3) Uani d . 1 1
N N4 0.71615(19) 0.56739(17) 0.10403(13) 0.0237(4) Uani d . 1 1
N N5 0.99489(19) 0.63633(17) 0.41507(12) 0.0207(3) Uani d . 1 1
N N6 0.32189(18) 0.50929(16) 0.27878(13) 0.0209(3) Uani d . 1 1
N N7 0.6285(2) 0.81101(17) 0.36844(14) 0.0270(4) Uani d . 1 1
O O1 0.33743(15) 1.05618(13) 0.04440(11) 0.0220(3) Uani d . 1 1
O O2 0.57492(17) 1.11439(15) 0.15568(12) 0.0298(3) Uani d . 1 1
O O3 0.07120(15) 1.11334(12) 0.01150(10) 0.0184(3) Uani d . 1 1
O O4 0.78873(18) 0.51649(18) 0.17707(11) 0.0359(4) Uani d . 1 1
O O5 0.61638(18) 0.61264(15) 0.11564(12) 0.0305(3) Uani d . 1 1
O O6 0.74481(17) 0.57041(16) 0.02412(11) 0.0297(3) Uani d . 1 1
O O7 0.92798(16) 0.51428(14) 0.38783(11) 0.0229(3) Uani d . 1 1
O O8 0.91591(16) 0.71474(14) 0.39195(12) 0.0275(3) Uani d . 1 1
O O9 1.13478(15) 0.67941(15) 0.46267(11) 0.0261(3) Uani d . 1 1
O O10 0.60840(19) 0.72130(15) 0.42120(11) 0.0313(3) Uani d . 1 1
O O11 0.65747(16) 0.78022(14) 0.28929(11) 0.0253(3) Uani d . 1 1
O O12 0.6184(2) 0.92188(16) 0.39145(14) 0.0447(4) Uani d . 1 1
O O13 0.39958(16) 0.44834(15) 0.34040(11) 0.0265(3) Uani d . 1 1
O O14 0.37912(16) 0.56973(14) 0.22111(11) 0.0237(3) Uani d . 1 1
O O15 0.19648(16) 0.51029(15) 0.27624(12) 0.0282(3) Uani d . 1 1
O O16 0.46432(19) 0.35593(15) 0.14398(12) 0.0318(4) Uani d D 1 1
O O17 0.65309(18) 0.30304(15) 0.32736(12) 0.0288(3) Uani d D 1 1
O O18 0.72688(18) 0.52547(16) 0.49357(11) 0.0281(3) Uani d D 1 1
H H1W 0.408(3) 0.371(2) 0.0892(13) 0.048(8) Uiso d D 1 1
H H2W 0.470(3) 0.2819(16) 0.1246(19) 0.054(9) Uiso d D 1 1
H H3W 0.635(3) 0.2386(19) 0.2814(14) 0.043(8) Uiso d D 1 1
H H4W 0.715(3) 0.288(3) 0.3798(13) 0.069(11) Uiso d D 1 1
H H5W 0.777(3) 0.478(2) 0.5248(18) 0.049(8) Uiso d D 1 1
H H6W 0.692(3) 0.549(2) 0.5359(16) 0.039(7) Uiso d D 1 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'
Ce Ce -0.2486 2.6331 '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'
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'
H H 0.0000 0.0000 '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
O2 C1 O1 . . 120.56(19) ?
O2 C1 C2 . . 120.05(18) ?
O1 C1 C2 . . 119.38(17) ?
C1 C2 C3 . . 116.35(17) ?
C1 C2 H2A . . 108.2 ?
C3 C2 H2A . . 108.2 ?
C1 C2 H2B . . 108.2 ?
C3 C2 H2B . . 108.2 ?
H2A C2 H2B . . 107.4 ?
N1 C3 C2 . . 115.46(16) ?
N1 C3 H3A . . 108.4 ?
C2 C3 H3A . . 108.4 ?
N1 C3 H3B . . 108.4 ?
C2 C3 H3B . . 108.4 ?
H3A C3 H3B . . 107.5 ?
N1 C4 C5 . . 108.92(15) ?
N1 C4 H4A . . 109.9 ?
C5 C4 H4A . . 109.9 ?
N1 C4 H4B . . 109.9 ?
C5 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
N2 C5 C6 . . 120.48(19) ?
N2 C5 C4 . . 115.00(17) ?
C6 C5 C4 . . 124.51(18) ?
C5 C6 C7 . . 119.3(2) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C6 C7 C8 . . 120.1(2) ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C9 C8 C7 . . 118.4(2) ?
C9 C8 H8 . . 120.8 ?
C7 C8 H8 . . 120.8 ?
N2 C9 C8 . . 121.20(19) ?
N2 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
N1 C10 C11 . . 107.84(15) ?
N1 C10 H10A . . 110.1 ?
C11 C10 H10A . . 110.1 ?
N1 C10 H10B . . 110.1 ?
C11 C10 H10B . . 110.1 ?
H10A C10 H10B . . 108.5 ?
N3 C11 C12 . . 120.27(18) ?
N3 C11 C10 . . 114.51(16) ?
C12 C11 C10 . . 125.21(18) ?
C11 C12 C13 . . 118.95(19) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C12 C13 C14 . . 120.33(19) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 118.2(2) ?
C15 C14 H14 . . 120.9 ?
C13 C14 H14 . . 120.9 ?
N3 C15 C14 . . 121.20(19) ?
N3 C15 H15 . . 119.4 ?
C14 C15 H15 . . 119.4 ?
O18 Ce1 O17 . . 69.97(5) y
O18 Ce1 O16 . . 128.54(5) y
O17 Ce1 O16 . . 65.93(5) y
O18 Ce1 O11 . . 106.64(5) y
O17 Ce1 O11 . . 175.62(5) y
O16 Ce1 O11 . . 118.34(5) y
O18 Ce1 O14 . . 113.46(5) y
O17 Ce1 O14 . . 116.48(5) y
O16 Ce1 O14 . . 67.18(5) y
O11 Ce1 O14 . . 67.21(5) y
O18 Ce1 O4 . . 129.43(5) y
O17 Ce1 O4 . . 86.60(5) y
O16 Ce1 O4 . . 73.01(5) y
O11 Ce1 O4 . . 93.73(5) y
O14 Ce1 O4 . . 117.10(4) y
O18 Ce1 O10 . . 63.76(5) y
O17 Ce1 O10 . . 129.22(5) y
O16 Ce1 O10 . . 133.59(5) y
O11 Ce1 O10 . . 49.05(5) y
O14 Ce1 O10 . . 67.60(5) y
O4 Ce1 O10 . . 139.63(5) y
O18 Ce1 O13 . . 71.99(5) y
O17 Ce1 O13 . . 78.75(5) y
O16 Ce1 O13 . . 74.61(5) y
O11 Ce1 O13 . . 103.04(4) y
O14 Ce1 O13 . . 49.02(4) y
O4 Ce1 O13 . . 147.57(5) y
O10 Ce1 O13 . . 68.32(5) y
O18 Ce1 O8 . . 75.46(5) y
O17 Ce1 O8 . . 112.64(5) y
O16 Ce1 O8 . . 146.48(5) y
O11 Ce1 O8 . . 63.37(4) y
O14 Ce1 O8 . . 130.08(4) y
O4 Ce1 O8 . . 73.48(5) y
O10 Ce1 O8 . . 75.16(5) y
O13 Ce1 O8 . . 138.90(5) y
O18 Ce1 O7 . . 66.67(5) y
O17 Ce1 O7 . . 65.86(5) y
O16 Ce1 O7 . . 114.71(5) y
O11 Ce1 O7 . . 110.44(4) y
O14 Ce1 O7 . . 177.64(4) y
O4 Ce1 O7 . . 62.87(4) y
O10 Ce1 O7 . . 110.78(5) y
O13 Ce1 O7 . . 132.38(4) y
O8 Ce1 O7 . . 47.56(4) y
O18 Ce1 O5 . . 164.85(5) y
O17 Ce1 O5 . . 121.18(5) y
O16 Ce1 O5 . . 66.48(5) y
O11 Ce1 O5 . . 61.61(4) y
O14 Ce1 O5 . . 72.23(4) y
O4 Ce1 O5 . . 47.54(5) y
O10 Ce1 O5 . . 108.44(4) y
O13 Ce1 O5 . . 118.51(5) y
O8 Ce1 O5 . . 90.14(5) y
O7 Ce1 O5 . . 107.04(4) y
O3 Mn1 O3 . 2_575 82.72(6) y
O3 Mn1 O1 . . 93.94(6) y
O3 Mn1 O1 2_575 . 176.62(6) y
O3 Mn1 N3 . . 98.16(6) y
O3 Mn1 N3 2_575 . 92.55(6) y
O1 Mn1 N3 . . 88.46(6) y
O3 Mn1 N2 . . 99.07(6) y
O3 Mn1 N2 2_575 . 92.84(6) y
O1 Mn1 N2 . . 87.12(6) y
N3 Mn1 N2 . . 162.46(7) y
O3 Mn1 N1 . . 171.49(6) y
O3 Mn1 N1 2_575 . 88.79(6) y
O1 Mn1 N1 . . 94.56(6) y
N3 Mn1 N1 . . 81.54(6) y
N2 Mn1 N1 . . 81.90(6) y
O3 Mn1 Mn1 . 2_575 41.60(4) y
O3 Mn1 Mn1 2_575 2_575 41.12(4) y
O1 Mn1 Mn1 . 2_575 135.54(4) y
N3 Mn1 Mn1 . 2_575 97.12(5) y
N2 Mn1 Mn1 . 2_575 97.92(5) y
N1 Mn1 Mn1 . 2_575 129.91(5) y
C4 N1 C10 . . 112.72(14) ?
C4 N1 C3 . . 112.15(15) ?
C10 N1 C3 . . 108.12(14) ?
C4 N1 Mn1 . . 105.52(11) ?
C10 N1 Mn1 . . 104.46(11) ?
C3 N1 Mn1 . . 113.70(11) ?
C9 N2 C5 . . 120.42(17) ?
C9 N2 Mn1 . . 125.34(14) ?
C5 N2 Mn1 . . 114.07(13) ?
C15 N3 C11 . . 120.95(17) ?
C15 N3 Mn1 . . 124.94(13) ?
C11 N3 Mn1 . . 114.10(13) ?
O6 N4 O5 . . 122.11(17) ?
O6 N4 O4 . . 120.10(17) ?
O5 N4 O4 . . 117.80(17) ?
O9 N5 O7 . . 121.39(16) ?
O9 N5 O8 . . 120.76(17) ?
O7 N5 O8 . . 117.85(16) ?
O15 N6 O14 . . 121.33(16) ?
O15 N6 O13 . . 121.01(17) ?
O14 N6 O13 . . 117.65(16) ?
O12 N7 O11 . . 121.12(19) ?
O12 N7 O10 . . 122.10(19) ?
O11 N7 O10 . . 116.77(16) ?
C1 O1 Mn1 . . 126.04(12) ?
Mn1 O3 Mn1 . 2_575 97.28(6) ?
N4 O4 Ce1 . . 99.43(11) ?
N4 O5 Ce1 . . 95.13(11) ?
N5 O7 Ce1 . . 96.03(10) ?
N5 O8 Ce1 . . 98.51(11) ?
N7 O10 Ce1 . . 95.71(11) ?
N7 O11 Ce1 . . 98.47(11) ?
N6 O13 Ce1 . . 95.45(11) ?
N6 O14 Ce1 . . 97.40(10) ?
Ce1 O16 H1W . . 123.3(17) ?
Ce1 O16 H2W . . 129.8(18) ?
H1W O16 H2W . . 102.7(14) ?
Ce1 O17 H3W . . 127.1(18) ?
Ce1 O17 H4W . . 122(2) ?
H3W O17 H4W . . 103.4(15) ?
Ce1 O18 H5W . . 127.0(17) ?
Ce1 O18 H6W . . 128.8(16) ?
H5W O18 H6W . . 102.2(14) ?
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
C1 O2 . 1.233(2) ?
C1 O1 . 1.302(2) ?
C1 C2 . 1.511(3) ?
C2 C3 . 1.515(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 N1 . 1.503(2) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 N1 . 1.499(2) ?
C4 C5 . 1.509(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 N2 . 1.354(3) ?
C5 C6 . 1.378(3) ?
C6 C7 . 1.380(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.388(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.380(3) ?
C8 H8 . 0.9500 ?
C9 N2 . 1.350(3) ?
C9 H9 . 0.9500 ?
C10 N1 . 1.503(2) ?
C10 C11 . 1.514(3) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 N3 . 1.351(2) ?
C11 C12 . 1.382(3) ?
C12 C13 . 1.384(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.380(3) ?
C14 H14 . 0.9500 ?
C15 N3 . 1.344(3) ?
C15 H15 . 0.9500 ?
Ce1 O18 . 2.5249(14) y
Ce1 O17 . 2.5509(15) y
Ce1 O16 . 2.5594(15) y
Ce1 O11 . 2.5758(14) y
Ce1 O14 . 2.6000(14) y
Ce1 O4 . 2.6218(15) y
Ce1 O10 . 2.6319(15) y
Ce1 O13 . 2.6370(15) y
Ce1 O8 . 2.6430(15) y
Ce1 O7 . 2.6983(14) y
Ce1 O5 . 2.7227(15) y
Mn1 O3 . 1.8038(13) y
Mn1 O3 2_575 1.8208(13) y
Mn1 O1 . 1.9332(14) y
Mn1 N3 . 1.9870(16) y
Mn1 N2 . 1.9953(16) y
Mn1 N1 . 2.0462(16) y
Mn1 Mn1 2_575 2.7204(6) ?
N4 O6 . 1.242(2) ?
N4 O5 . 1.248(2) ?
N4 O4 . 1.270(2) ?
N5 O9 . 1.244(2) ?
N5 O7 . 1.254(2) ?
N5 O8 . 1.262(2) ?
N6 O15 . 1.229(2) ?
N6 O14 . 1.266(2) ?
N6 O13 . 1.273(2) ?
N7 O12 . 1.228(2) ?
N7 O11 . 1.268(2) ?
N7 O10 . 1.271(2) ?
O3 Mn1 2_575 1.8208(13) y
O16 H1W . 0.831(10) ?
O16 H2W . 0.830(10) ?
O17 H3W . 0.831(10) ?
O17 H4W . 0.826(10) ?
O18 H5W . 0.832(10) ?
O18 H6W . 0.831(9) ?
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
O16 H1W O6 2_665 0.8300(10) 2.020(10) 2.841(2) 168(2)
O16 H2W O2 1_545 0.8300(10) 2.270(10) 3.017(2) 151(2)
O16 H2W O1 1_545 0.8300(10) 2.380(10) 3.105(2) 147(2)
O17 H3W O2 1_545 0.8310(10) 1.910(10) 2.725(2) 168(2)
O17 H4W O9 2_766 0.8260(10) 2.110(10) 2.896(2) 158(2)
O18 H5W O9 2_766 0.8320(10) 2.060(10) 2.839(2) 156(2)
O18 H6W O13 2_666 0.8300(10) 2.210(10) 3.011(2) 163(2)
