#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029024.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_7029024
loop_
_publ_author_name
'Yatabe, Takeshi'
'Kikkawa, Mitsuhiro'
'Matsumoto, Takahiro'
'Nakai, Hidetaka'
'Kaneko, Kenji'
'Ogo, Seiji'
_publ_section_title
;
 A model for the water-oxidation and recovery systems of the
 oxygen-evolving complex.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3063
_journal_page_last               3071
_journal_paper_doi               10.1039/c3dt52846d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H36 Ce2 Mn2 N18 O33'
_chemical_formula_sum            'C36 H36 Ce2 Mn2 N18 O33'
_chemical_formula_weight         1638.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.004(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.9480(4)
_cell_length_b                   14.5216(3)
_cell_length_c                   17.5302(3)
_cell_measurement_reflns_used    20413
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.73
_cell_volume                     5331.8(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.143
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20760
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3232.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0170P)²+11.0898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                5678
_reflns_number_total             6049
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt52846d.txt
_cod_data_source_block           MnTPAIV_IV_18
_cod_original_cell_volume        5331.8(5)
_cod_database_code               7029024
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Ce1 Ce 0.569695(5) 0.237907(7) 0.214768(7) 0.01194(4) Uani 1 8 d .
Mn1 Mn 0.706863(13) 0.702664(19) 0.433062(18) 0.01082(6) Uani 1 8 d .
O1 O 0.73542(6) 0.71003(9) 0.54981(9) 0.0128(3) Uani 1 8 d .
O2 O 0.5 0.22647(13) 0.25 0.0153(4) Uani 1 4 d .
O3 O 0.53477(7) 0.40412(10) 0.18418(9) 0.0169(3) Uani 1 8 d .
O4 O 0.46613(8) 0.45934(11) 0.05741(10) 0.0251(3) Uani 1 8 d .
O5 O 0.48738(7) 0.31297(10) 0.07427(9) 0.0179(3) Uani 1 8 d .
O6 O 0.48053(8) 0.13147(11) 0.10955(10) 0.0230(3) Uani 1 8 d .
O7 O 0.46877(12) 0.09270(19) -0.01692(15) 0.0666(8) Uani 1 8 d .
O8 O 0.55665(7) 0.15710(10) 0.08021(10) 0.0222(3) Uani 1 8 d .
O9 O 0.62044(7) 0.31545(10) 0.13386(10) 0.0206(3) Uani 1 8 d .
O10 O 0.69990(8) 0.41240(11) 0.18824(11) 0.0275(4) Uani 1 8 d .
O11 O 0.66733(7) 0.34634(11) 0.27137(10) 0.0212(3) Uani 1 8 d .
O12 O 0.64055(7) 0.20628(10) 0.37233(10) 0.0193(3) Uani 1 8 d .
O13 O 0.66499(7) 0.29331(11) 0.48508(10) 0.0219(3) Uani 1 8 d .
O14 O 0.60062(7) 0.34252(10) 0.35387(9) 0.0173(3) Uani 1 8 d .
O15 O 0.67192(7) 0.15422(11) 0.24553(11) 0.0246(3) Uani 1 8 d .
O16 O 0.69278(10) 0.01427(14) 0.29539(16) 0.0505(6) Uani 1 8 d .
O17 O 0.59780(8) 0.07276(10) 0.24918(11) 0.0235(3) Uani 1 8 d .
N1 N 0.76016(8) 0.59329(11) 0.44369(10) 0.0133(3) Uani 1 8 d .
N2 N 0.64356(8) 0.60090(11) 0.41688(10) 0.0126(3) Uani 1 8 d .
N3 N 0.63005(8) 0.78203(11) 0.40032(11) 0.0140(3) Uani 1 8 d .
N4 N 0.67303(8) 0.68822(11) 0.30465(10) 0.0133(3) Uani 1 8 d .
N5 N 0.49499(8) 0.39411(12) 0.10381(11) 0.0163(3) Uani 1 8 d .
N6 N 0.50091(10) 0.12491(14) 0.05545(14) 0.0289(4) Uani 1 8 d .
N7 N 0.66416(8) 0.36009(12) 0.19795(12) 0.0183(3) Uani 1 8 d .
N8 N 0.63600(8) 0.28148(12) 0.40625(11) 0.0162(3) Uani 1 8 d .
N9 N 0.65588(10) 0.07810(14) 0.26443(14) 0.0280(4) Uani 1 8 d .
C1 C 0.80953(9) 0.59263(14) 0.42751(13) 0.0154(4) Uani 1 8 d .
C2 C 0.84406(10) 0.51322(14) 0.43795(14) 0.0187(4) Uani 1 8 d .
C3 C 0.82743(10) 0.43400(15) 0.46600(14) 0.0203(4) Uani 1 8 d .
C4 C 0.77488(10) 0.43424(14) 0.47958(13) 0.0176(4) Uani 1 8 d .
C5 C 0.74132(9) 0.51518(13) 0.46718(13) 0.0146(4) Uani 1 8 d .
C6 C 0.62223(10) 0.86924(14) 0.37045(13) 0.0170(4) Uani 1 8 d .
C7 C 0.56767(10) 0.91807(15) 0.35140(14) 0.0204(4) Uani 1 8 d .
C8 C 0.51976(11) 0.87586(16) 0.36119(14) 0.0223(4) Uani 1 8 d .
C9 C 0.52701(10) 0.78500(15) 0.38887(14) 0.0202(4) Uani 1 8 d .
C10 C 0.58307(10) 0.73913(13) 0.40831(13) 0.0153(4) Uani 1 8 d .
C11 C 0.69414(10) 0.73784(14) 0.25874(14) 0.0168(4) Uani 1 8 d .
C12 C 0.67335(10) 0.71941(15) 0.17213(14) 0.0206(4) Uani 1 8 d .
C13 C 0.62905(11) 0.64974(16) 0.13169(14) 0.0222(4) Uani 1 8 d .
C14 C 0.60706(10) 0.59995(14) 0.17918(13) 0.0186(4) Uani 1 8 d .
C15 C 0.63027(9) 0.62037(13) 0.26636(13) 0.0137(4) Uani 1 8 d .
C16 C 0.68339(9) 0.52636(13) 0.47850(13) 0.0139(4) Uani 1 8 d .
C17 C 0.59799(10) 0.64286(14) 0.44268(14) 0.0171(4) Uani 1 8 d .
C18 C 0.61089(10) 0.56685(14) 0.32390(13) 0.0174(4) Uani 1 8 d .
H1 H 0.82078 0.64748 0.40865 0.0184 Uiso 1 8 calc R
H2 H 0.87877 0.51289 0.42605 0.0224 Uiso 1 8 calc R
H3 H 0.85192 0.37946 0.47598 0.0243 Uiso 1 8 calc R
H4 H 0.76228 0.37969 0.49708 0.0211 Uiso 1 8 calc R
H6 H 0.65481 0.89742 0.36243 0.0204 Uiso 1 8 calc R
H7 H 0.56302 0.98 0.33176 0.0244 Uiso 1 8 calc R
H8 H 0.4821 0.9089 0.34904 0.0268 Uiso 1 8 calc R
H9 H 0.49401 0.75467 0.3944 0.0242 Uiso 1 8 calc R
H11 H 0.72383 0.78629 0.28664 0.0202 Uiso 1 8 calc R
H12 H 0.68909 0.75387 0.14052 0.0248 Uiso 1 8 calc R
H13 H 0.61389 0.63623 0.07181 0.0267 Uiso 1 8 calc R
H14 H 0.57642 0.55239 0.15217 0.0223 Uiso 1 8 calc R
H16A H 0.65902 0.46802 0.46472 0.0167 Uiso 1 8 calc R
H16B H 0.69614 0.54378 0.53938 0.0167 Uiso 1 8 calc R
H17A H 0.55825 0.60602 0.41847 0.0205 Uiso 1 8 calc R
H17B H 0.61733 0.64339 0.50702 0.0205 Uiso 1 8 calc R
H18A H 0.56409 0.57171 0.29965 0.0209 Uiso 1 8 calc R
H18B H 0.62145 0.50103 0.3233 0.0209 Uiso 1 8 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Ce1 O3 84.67(7) yes . .
O2 Ce1 O5 87.96(5) yes . .
O2 Ce1 O6 69.56(6) yes . .
O2 Ce1 O8 119.75(5) yes . .
O2 Ce1 O9 152.44(5) yes . .
O2 Ce1 O11 130.65(6) yes . .
O2 Ce1 O12 82.35(5) yes . .
O2 Ce1 O14 71.01(5) yes . .
O2 Ce1 O15 137.56(6) yes . .
O2 Ce1 O17 90.74(7) yes . .
O3 Ce1 O5 50.33(4) yes . .
O3 Ce1 O6 110.49(4) yes . .
O3 Ce1 O8 111.66(5) yes . .
O3 Ce1 O9 69.88(6) yes . .
O3 Ce1 O11 69.15(5) yes . .
O3 Ce1 O12 112.96(5) yes . .
O3 Ce1 O14 64.18(4) yes . .
O3 Ce1 O15 133.37(6) yes . .
O3 Ce1 O17 175.40(7) yes . .
O5 Ce1 O6 64.85(5) yes . .
O5 Ce1 O8 66.74(5) yes . .
O5 Ce1 O9 67.88(5) yes . .
O5 Ce1 O11 104.09(5) yes . .
O5 Ce1 O12 161.67(5) yes . .
O5 Ce1 O14 112.66(5) yes . .
O5 Ce1 O15 128.73(6) yes . .
O5 Ce1 O17 129.95(5) yes . .
O6 Ce1 O8 50.24(6) yes . .
O6 Ce1 O9 108.92(6) yes . .
O6 Ce1 O11 158.31(7) yes . .
O6 Ce1 O12 124.87(5) yes . .
O6 Ce1 O14 140.55(6) yes . .
O6 Ce1 O15 104.20(5) yes . .
O6 Ce1 O17 67.96(5) yes . .
O8 Ce1 O9 63.75(5) yes . .
O8 Ce1 O11 108.79(6) yes . .
O8 Ce1 O12 131.58(5) yes . .
O8 Ce1 O14 168.76(6) yes . .
O8 Ce1 O15 69.22(5) yes . .
O8 Ce1 O17 70.93(6) yes . .
O9 Ce1 O11 49.79(5) yes . .
O9 Ce1 O12 116.73(5) yes . .
O9 Ce1 O14 105.29(5) yes . .
O9 Ce1 O15 70.00(6) yes . .
O9 Ce1 O17 114.68(6) yes . .
O11 Ce1 O12 71.51(5) yes . .
O11 Ce1 O14 60.09(6) yes . .
O11 Ce1 O15 67.14(5) yes . .
O11 Ce1 O17 113.99(5) yes . .
O12 Ce1 O14 49.37(5) yes . .
O12 Ce1 O15 66.92(6) yes . .
O12 Ce1 O17 65.99(5) yes . .
O14 Ce1 O15 105.50(5) yes . .
O14 Ce1 O17 114.02(5) yes . .
O15 Ce1 O17 50.83(6) yes . .
Mn1 Mn1 O1 42.60(5) yes 7_666 .
Mn1 Mn1 O1 43.46(5) yes 7_666 7_666
Mn1 Mn1 N1 98.20(4) yes 7_666 .
Mn1 Mn1 N2 135.32(5) yes 7_666 .
Mn1 Mn1 N3 99.74(5) yes 7_666 .
Mn1 Mn1 N4 140.43(6) yes 7_666 .
O1 Mn1 O1 86.05(7) yes . 7_666
O1 Mn1 N1 93.87(7) yes . .
O1 Mn1 N2 92.74(7) yes . .
O1 Mn1 N3 94.62(7) yes . .
O1 Mn1 N4 176.88(7) yes . .
O1 Mn1 N1 98.14(7) yes 7_666 .
O1 Mn1 N2 178.09(6) yes 7_666 .
O1 Mn1 N3 99.64(7) yes 7_666 .
O1 Mn1 N4 96.98(7) yes 7_666 .
N1 Mn1 N2 80.45(7) yes . .
N1 Mn1 N3 160.76(6) yes . .
N1 Mn1 N4 85.01(7) yes . .
N2 Mn1 N3 81.92(7) yes . .
N2 Mn1 N4 84.21(7) yes . .
N3 Mn1 N4 85.60(8) yes . .
Mn1 O1 Mn1 93.95(8) yes . 7_666
Ce1 O2 Ce1 170.70(11) yes . 2_655
Ce1 O3 N5 96.85(11) yes . .
Ce1 O5 N5 96.49(9) yes . .
Ce1 O6 N6 95.49(13) yes . .
Ce1 O8 N6 97.11(16) yes . .
Ce1 O9 N7 98.27(15) yes . .
Ce1 O11 N7 96.23(10) yes . .
Ce1 O12 N8 101.17(10) yes . .
Ce1 O14 N8 93.23(12) yes . .
Ce1 O15 N9 95.14(15) yes . .
Ce1 O17 N9 97.51(12) yes . .
Mn1 N1 C1 125.21(14) yes . .
Mn1 N1 C5 113.79(16) yes . .
C1 N1 C5 120.97(18) yes . .
Mn1 N2 C16 104.65(11) yes . .
Mn1 N2 C17 105.36(12) yes . .
Mn1 N2 C18 110.45(15) yes . .
C16 N2 C17 112.21(18) yes . .
C16 N2 C18 110.92(15) yes . .
C17 N2 C18 112.78(15) yes . .
Mn1 N3 C6 125.92(17) yes . .
Mn1 N3 C10 113.57(13) yes . .
C6 N3 C10 120.49(19) yes . .
Mn1 N4 C11 123.47(12) yes . .
Mn1 N4 C15 115.73(16) yes . .
C11 N4 C15 120.64(18) yes . .
O3 N5 O4 121.88(17) yes . .
O3 N5 O5 116.28(15) yes . .
O4 N5 O5 121.84(15) yes . .
O6 N6 O7 122.3(3) yes . .
O6 N6 O8 116.01(19) yes . .
O7 N6 O8 121.7(3) yes . .
O9 N7 O10 121.7(2) yes . .
O9 N7 O11 115.61(19) yes . .
O10 N7 O11 122.72(16) yes . .
O12 N8 O13 121.25(16) yes . .
O12 N8 O14 116.23(16) yes . .
O13 N8 O14 122.51(18) yes . .
O15 N9 O16 122.5(2) yes . .
O15 N9 O17 115.68(18) yes . .
O16 N9 O17 121.8(2) yes . .
N1 C1 C2 120.7(2) yes . .
C1 C2 C3 119.0(3) yes . .
C2 C3 C4 120.0(2) yes . .
C3 C4 C5 118.8(2) yes . .
N1 C5 C4 120.4(2) yes . .
N1 C5 C16 114.46(17) yes . .
C4 C5 C16 125.1(2) yes . .
N3 C6 C7 121.0(2) yes . .
C6 C7 C8 119.2(2) yes . .
C7 C8 C9 119.6(2) yes . .
C8 C9 C10 119.0(2) yes . .
N3 C10 C9 120.61(18) yes . .
N3 C10 C17 115.1(2) yes . .
C9 C10 C17 124.2(2) yes . .
N4 C11 C12 121.01(19) yes . .
C11 C12 C13 119.0(2) yes . .
C12 C13 C14 119.6(2) yes . .
C13 C14 C15 119.12(19) yes . .
N4 C15 C14 120.7(2) yes . .
N4 C15 C18 116.71(18) yes . .
C14 C15 C18 122.55(18) yes . .
N2 C16 C5 106.76(19) yes . .
N2 C17 C10 109.0(2) yes . .
N2 C18 C15 112.69(16) yes . .
N1 C1 H1 119.652 no . .
C2 C1 H1 119.632 no . .
C1 C2 H2 120.493 no . .
C3 C2 H2 120.475 no . .
C2 C3 H3 120.025 no . .
C4 C3 H3 120.006 no . .
C3 C4 H4 120.603 no . .
C5 C4 H4 120.602 no . .
N3 C6 H6 119.519 no . .
C7 C6 H6 119.528 no . .
C6 C7 H7 120.382 no . .
C8 C7 H7 120.400 no . .
C7 C8 H8 120.187 no . .
C9 C8 H8 120.191 no . .
C8 C9 H9 120.495 no . .
C10 C9 H9 120.466 no . .
N4 C11 H11 119.488 no . .
C12 C11 H11 119.498 no . .
C11 C12 H12 120.522 no . .
C13 C12 H12 120.523 no . .
C12 C13 H13 120.223 no . .
C14 C13 H13 120.222 no . .
C13 C14 H14 120.450 no . .
C15 C14 H14 120.435 no . .
N2 C16 H16A 110.371 no . .
N2 C16 H16B 110.367 no . .
C5 C16 H16A 110.375 no . .
C5 C16 H16B 110.370 no . .
H16A C16 H16B 108.597 no . .
N2 C17 H17A 109.891 no . .
N2 C17 H17B 109.886 no . .
C10 C17 H17A 109.888 no . .
C10 C17 H17B 109.886 no . .
H17A C17 H17B 108.302 no . .
N2 C18 H18A 109.065 no . .
N2 C18 H18B 109.057 no . .
C15 C18 H18A 109.050 no . .
C15 C18 H18B 109.039 no . .
H18A C18 H18B 107.826 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ce1 O2 2.0480(2) yes .
Ce1 O3 2.5255(14) yes .
Ce1 O5 2.5361(13) yes .
Ce1 O6 2.5557(15) yes .
Ce1 O8 2.5148(18) yes .
Ce1 O9 2.535(2) yes .
Ce1 O11 2.5848(16) yes .
Ce1 O12 2.4848(14) yes .
Ce1 O14 2.6554(15) yes .
Ce1 O15 2.5457(17) yes .
Ce1 O17 2.4849(15) yes .
Mn1 Mn1 2.6390(4) yes 7_666
Mn1 O1 1.8195(15) yes .
Mn1 O1 1.7904(14) yes 7_666
Mn1 N1 1.9889(18) yes .
Mn1 N2 2.0360(18) yes .
Mn1 N3 2.0044(18) yes .
Mn1 N4 1.9998(17) yes .
O3 N5 1.270(2) yes .
O4 N5 1.221(2) yes .
O5 N5 1.264(2) yes .
O6 N6 1.263(4) yes .
O7 N6 1.214(3) yes .
O8 N6 1.276(3) yes .
O9 N7 1.280(2) yes .
O10 N7 1.216(3) yes .
O11 N7 1.268(3) yes .
O12 N8 1.273(2) yes .
O13 N8 1.221(2) yes .
O14 N8 1.262(2) yes .
O15 N9 1.266(3) yes .
O16 N9 1.212(3) yes .
O17 N9 1.285(3) yes .
N1 C1 1.343(3) yes .
N1 C5 1.356(3) yes .
N2 C16 1.500(2) yes .
N2 C17 1.498(3) yes .
N2 C18 1.509(3) yes .
N3 C6 1.348(3) yes .
N3 C10 1.351(3) yes .
N4 C11 1.348(3) yes .
N4 C15 1.343(2) yes .
C1 C2 1.379(3) yes .
C2 C3 1.383(3) yes .
C3 C4 1.390(4) yes .
C4 C5 1.380(3) yes .
C5 C16 1.502(4) yes .
C6 C7 1.378(3) yes .
C7 C8 1.383(4) yes .
C8 C9 1.387(3) yes .
C9 C10 1.385(3) yes .
C10 C17 1.495(3) yes .
C11 C12 1.375(3) yes .
C12 C13 1.386(3) yes .
C13 C14 1.385(4) yes .
C14 C15 1.382(3) yes .
C15 C18 1.514(4) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C16 H16A 0.990 no .
C16 H16B 0.990 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.990 no .
C18 H18B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 C1 3.153(3) no 7_666
O1 C5 3.213(3) no .
O1 C6 3.206(3) no 7_666
O1 C10 3.296(2) no .
O1 C11 3.032(3) no 7_666
O1 C16 2.953(2) no .
O1 C17 3.052(2) no .
O2 O3 3.100(2) no 2_655
O2 O5 3.2025(18) no 2_655
O2 O6 2.659(2) no 2_655
O2 O12 3.0024(14) no 2_655
O2 O14 2.7762(18) no 2_655
O2 O17 3.240(2) no 2_655
O2 N5 3.494(2) no .
O2 N5 3.494(2) no 2_655
O2 N8 3.1776(15) no .
O2 N8 3.1776(15) no 2_655
O3 O3 3.439(3) no 2_655
O3 O14 3.108(2) no 2_655
O3 N7 3.057(3) no .
O4 O14 3.204(3) no 2_655
O5 O7 3.506(3) no .
O5 O13 3.286(2) no 2_655
O5 O14 2.964(3) no 2_655
O5 N6 2.788(3) no .
O5 N8 3.168(3) no 2_655
O6 O12 3.253(3) no 2_655
O6 N8 3.444(3) no 2_655
O8 N9 3.154(2) no .
O9 N5 3.012(3) no .
O11 N8 2.960(3) no .
O12 O16 3.577(3) no .
O12 N9 2.802(3) no .
O14 N5 2.829(3) no 2_655
O15 N7 3.085(2) no .
O17 N6 3.138(2) no .
N1 N3 3.271(2) no 7_666
N1 C3 2.736(3) no .
N1 C6 3.154(2) no 7_666
N1 C11 3.528(3) no .
N1 C15 3.181(2) no .
N1 C18 3.171(3) no .
N3 C1 3.206(3) no 7_666
N3 C8 2.747(3) no .
N3 C11 3.553(4) no .
N3 C15 3.322(3) no .
N3 C18 3.343(3) no .
N4 C1 3.229(2) no .
N4 C5 3.548(2) no .
N4 C6 3.329(3) no .
N4 C10 3.505(4) no .
N4 C13 2.742(3) no .
N5 N7 3.591(3) no .
N5 N8 3.466(3) no 2_655
C1 C4 2.747(3) no .
C1 C6 3.148(3) no 7_666
C1 C7 3.555(3) no 7_666
C1 C11 3.593(3) no .
C2 C5 2.746(4) no .
C2 C6 3.495(3) no 7_666
C2 C7 3.396(3) no 7_666
C5 C6 3.546(2) no 7_666
C5 C15 3.567(2) no .
C5 C18 3.003(2) no .
C6 C9 2.741(4) no .
C7 C10 2.743(3) no .
C10 C18 3.138(3) no .
C11 C14 2.736(3) no .
C12 C15 2.741(4) no .
C15 C16 3.567(3) no .
C15 C17 3.546(4) no .
O1 O10 3.431(3) no 4_565
O3 C14 3.352(3) no .
O3 C18 3.252(2) no .
O4 O4 3.353(3) no 3_665
O4 N2 3.532(3) no 2_655
O4 C13 3.371(2) no 3_665
O4 C16 3.461(3) no 2_655
O4 C17 3.075(3) no 2_655
O5 C13 3.368(2) no 3_665
O6 C3 3.425(2) no 8_454
O6 C7 3.489(3) no 2_645
O7 O7 2.996(4) no 3_655
O7 N6 3.383(4) no 3_655
O7 C2 3.102(4) no 8_454
O7 C3 3.273(4) no 8_454
O7 C8 2.966(4) no 4_564
O7 C9 3.172(4) no 4_564
O8 C1 3.404(3) no 6_645
O8 C2 3.295(3) no 6_645
O8 C8 3.530(3) no 4_564
O8 C9 3.186(3) no 4_564
O9 C17 3.184(3) no 4_564
O10 O1 3.431(3) no 4_564
O10 O16 2.857(3) no 6_655
O10 C11 3.383(3) no 6_645
O10 C14 3.470(3) no .
O11 C4 3.531(2) no .
O12 C3 3.265(3) no 7_656
O12 C4 3.147(2) no 7_656
O13 C3 3.393(3) no 7_656
O13 C4 3.372(3) no .
O13 C4 3.537(3) no 7_656
O13 C12 3.192(3) no 4_565
O13 C13 3.190(4) no 4_565
O13 C16 3.422(2) no .
O14 C16 3.410(2) no .
O14 C18 3.328(3) no .
O15 C1 3.392(3) no 6_645
O15 C11 3.464(3) no 6_645
O15 C12 3.395(3) no 6_645
O16 O10 2.857(3) no 6_645
O16 C6 3.343(4) no 1_545
O17 C6 3.520(3) no 1_545
O17 C7 3.167(3) no 1_545
N2 O4 3.532(3) no 2_655
N6 O7 3.383(4) no 3_655
N6 C9 3.521(4) no 4_564
N7 C11 3.570(3) no 6_645
C1 O8 3.404(3) no 6_655
C1 O15 3.392(3) no 6_655
C2 O7 3.102(4) no 8_555
C2 O8 3.295(3) no 6_655
C3 O6 3.425(2) no 8_555
C3 O7 3.273(4) no 8_555
C3 O12 3.265(3) no 7_656
C3 O13 3.393(3) no 7_656
C4 O11 3.531(2) no .
C4 O12 3.147(2) no 7_656
C4 O13 3.372(3) no .
C4 O13 3.537(3) no 7_656
C6 O16 3.343(4) no 1_565
C6 O17 3.520(3) no 1_565
C7 O6 3.489(3) no 2_665
C7 O17 3.167(3) no 1_565
C7 C7 3.460(3) no 2_655
C7 C8 3.329(3) no 2_655
C8 O7 2.966(4) no 4_565
C8 O8 3.530(3) no 4_565
C8 C7 3.329(3) no 2_655
C8 C8 3.538(4) no 2_655
C9 O7 3.172(4) no 4_565
C9 O8 3.186(3) no 4_565
C9 N6 3.521(4) no 4_565
C11 O10 3.383(3) no 6_655
C11 O15 3.464(3) no 6_655
C11 N7 3.570(3) no 6_655
C12 O13 3.192(3) no 4_564
C12 O15 3.395(3) no 6_655
C13 O4 3.371(2) no 3_665
C13 O5 3.368(2) no 3_665
C13 O13 3.190(4) no 4_564
C14 O3 3.352(3) no .
C14 O10 3.470(3) no .
C16 O4 3.461(3) no 2_655
C16 O13 3.422(2) no .
C16 O14 3.410(2) no .
C17 O4 3.075(3) no 2_655
C17 O9 3.184(3) no 4_565
C18 O3 3.252(2) no .
C18 O14 3.328(3) no .
Mn1 H1 3.0659 no .
Mn1 H6 3.0966 no .
Mn1 H11 3.0397 no .
Mn1 H16B 3.0540 no .
Mn1 H17B 3.1169 no .
Mn1 H18B 3.5557 no .
O1 H1 2.7520 no 7_666
O1 H6 2.7911 no 7_666
O1 H11 2.5420 no 7_666
O1 H16B 2.5651 no .
O1 H17B 2.7276 no .
N1 H2 3.2216 no .
N1 H4 3.2332 no .
N1 H6 3.0008 no 7_666
N1 H16A 3.1902 no .
N1 H16B 2.8592 no .
N1 H18B 3.2381 no .
N3 H1 3.1345 no 7_666
N3 H7 3.2272 no .
N3 H9 3.2333 no .
N3 H17A 3.1814 no .
N3 H17B 2.8631 no .
N3 H18A 3.4978 no .
N4 H1 3.1524 no .
N4 H6 3.2976 no .
N4 H12 3.2262 no .
N4 H14 3.2235 no .
N4 H18A 3.0749 no .
N4 H18B 3.0681 no .
C1 H3 3.2402 no .
C1 H6 3.3557 no 7_666
C2 H4 3.2617 no .
C2 H7 3.5422 no 7_666
C3 H1 3.2390 no .
C3 H7 3.4629 no 7_666
C4 H2 3.2617 no .
C4 H6 3.4582 no 7_666
C4 H16A 2.7030 no .
C4 H16B 3.0169 no .
C4 H18B 3.4908 no .
C5 H1 3.2028 no .
C5 H3 3.2446 no .
C5 H6 3.0847 no 7_666
C5 H18B 2.7610 no .
C6 H1 3.4340 no 7_666
C6 H8 3.2423 no .
C7 H9 3.2557 no .
C8 H6 3.2389 no .
C9 H7 3.2560 no .
C9 H17A 2.6847 no .
C9 H17B 2.9754 no .
C10 H1 3.3383 no 7_666
C10 H6 3.1972 no .
C10 H8 3.2508 no .
C10 H18A 2.9843 no .
C11 H1 3.1776 no .
C11 H6 3.3499 no .
C11 H13 3.2406 no .
C12 H14 3.2566 no .
C13 H11 3.2378 no .
C14 H12 3.2566 no .
C14 H18A 2.7919 no .
C14 H18B 2.7786 no .
C15 H11 3.1905 no .
C15 H13 3.2467 no .
C16 H4 2.7595 no .
C16 H17A 2.8928 no .
C16 H17B 2.5314 no .
C16 H18A 3.1208 no .
C16 H18B 2.4133 no .
C17 H9 2.7403 no .
C17 H16A 2.8608 no .
C17 H16B 2.5700 no .
C17 H18A 2.4575 no .
C17 H18B 3.1745 no .
C18 H14 2.7163 no .
C18 H16A 2.5929 no .
C18 H16B 3.3272 no .
C18 H17A 2.5861 no .
C18 H17B 3.3293 no .
H1 H2 2.3304 no .
H1 H11 3.0353 no .
H1 H17B 3.3882 no 7_666
H2 H3 2.3409 no .
H3 H4 2.3484 no .
H4 H16A 2.5927 no .
H4 H16B 3.1425 no .
H6 H7 2.3266 no .
H6 H11 3.0383 no .
H6 H16B 3.2365 no 7_666
H7 H8 2.3414 no .
H8 H9 2.3473 no .
H9 H17A 2.5642 no .
H9 H17B 3.0946 no .
H11 H12 2.3256 no .
H12 H13 2.3471 no .
H13 H14 2.3447 no .
H14 H18A 2.7550 no .
H14 H18B 2.7535 no .
H16A H17A 2.9325 no .
H16A H17B 2.9580 no .
H16A H18A 3.0708 no .
H16A H18B 2.2410 no .
H16B H17A 3.0703 no .
H16B H17B 2.2222 no .
H16B H18B 3.3709 no .
H17A H18A 2.2111 no .
H17A H18B 3.1380 no .
H17B H18A 3.3807 no .
O3 H14 2.5472 no .
O3 H17A 3.5930 no 2_655
O3 H18A 3.0224 no .
O3 H18A 3.5013 no 2_655
O3 H18B 2.7070 no .
O4 H13 2.5535 no 3_665
O4 H14 2.7031 no .
O4 H14 3.3068 no 3_665
O4 H16A 2.8322 no 2_655
O4 H17A 2.3013 no 2_655
O4 H17B 3.1976 no 2_655
O4 H18A 3.3502 no 2_655
O5 H9 3.3790 no 4_564
O5 H13 2.6384 no 3_665
O6 H3 2.8285 no 8_454
O6 H7 2.8328 no 2_645
O6 H8 3.3383 no 2_645
O7 H2 3.4017 no 6_645
O7 H2 2.4303 no 8_454
O7 H3 2.7698 no 8_454
O7 H8 2.5201 no 4_564
O7 H9 2.9336 no 4_564
O8 H1 2.8492 no 6_645
O8 H2 2.6370 no 6_645
O8 H9 3.1246 no 4_564
O9 H1 3.0828 no 6_645
O9 H11 3.3151 no 6_645
O9 H17A 3.5103 no 4_564
O9 H17B 2.2685 no 4_564
O10 H11 2.4706 no 6_645
O10 H14 3.3858 no .
O10 H16B 2.6448 no 4_564
O10 H17B 2.9269 no 4_564
O11 H4 3.5123 no .
O11 H11 3.3405 no 6_645
O11 H12 3.2957 no 6_645
O11 H18B 2.8376 no .
O12 H3 2.8616 no 7_656
O12 H4 2.6549 no 7_656
O13 H3 2.6819 no 7_656
O13 H4 2.5634 no .
O13 H4 2.9857 no 7_656
O13 H12 2.5889 no 4_565
O13 H13 2.5808 no 4_565
O13 H16A 2.5564 no .
O14 H4 3.4867 no .
O14 H16A 2.5334 no .
O14 H18A 3.4553 no .
O14 H18B 2.4685 no .
O15 H1 2.7935 no 6_645
O15 H2 3.3454 no 6_645
O15 H11 3.4051 no 6_645
O15 H12 3.2735 no 6_645
O16 H2 3.3993 no 6_645
O16 H6 2.4746 no 1_545
O16 H7 3.4974 no 1_545
O16 H11 3.4128 no 1_545
O16 H16B 2.9504 no 7_656
O17 H2 3.4897 no 6_645
O17 H6 3.1081 no 1_545
O17 H7 2.4027 no 1_545
O17 H8 3.0155 no 2_645
N5 H13 2.9473 no 3_665
N5 H14 2.8638 no .
N5 H16A 3.4499 no 2_655
N5 H17A 3.2810 no 2_655
N6 H2 3.1856 no 6_645
N6 H2 3.3573 no 8_454
N6 H3 3.1393 no 8_454
N6 H8 3.4854 no 2_645
N6 H8 3.4578 no 4_564
N6 H9 3.2563 no 4_564
N7 H11 2.7774 no 6_645
N7 H14 3.3499 no .
N7 H16B 3.5109 no 4_564
N7 H17B 2.9703 no 4_564
N7 H18B 3.4990 no .
N8 H3 3.0379 no 7_656
N8 H4 3.0075 no .
N8 H4 3.2063 no 7_656
N8 H13 3.4091 no 4_565
N8 H16A 2.8539 no .
N8 H18B 3.4510 no .
N9 H1 3.4897 no 6_645
N9 H2 3.1699 no 6_645
N9 H6 3.1431 no 1_545
N9 H7 3.3035 no 1_545
C3 H12 3.1256 no 6_645
C6 H8 3.4722 no 2_655
C7 H7 3.3419 no 2_655
C7 H8 3.1183 no 2_655
C8 H7 3.3400 no 2_655
C12 H3 3.3145 no 6_655
C13 H9 3.1479 no 2_655
C14 H9 3.0891 no 2_655
C14 H17A 3.4697 no 2_655
C15 H9 3.5313 no 2_655
H1 O8 2.8492 no 6_655
H1 O9 3.0828 no 6_655
H1 O15 2.7935 no 6_655
H1 N9 3.4897 no 6_655
H2 O7 3.4017 no 6_655
H2 O7 2.4303 no 8_555
H2 O8 2.6370 no 6_655
H2 O15 3.3454 no 6_655
H2 O16 3.3993 no 6_655
H2 O17 3.4897 no 6_655
H2 N6 3.1856 no 6_655
H2 N6 3.3573 no 8_555
H2 N9 3.1699 no 6_655
H3 O6 2.8285 no 8_555
H3 O7 2.7698 no 8_555
H3 O12 2.8616 no 7_656
H3 O13 2.6819 no 7_656
H3 N6 3.1393 no 8_555
H3 N8 3.0379 no 7_656
H3 C12 3.3145 no 6_645
H3 H12 2.5527 no 6_645
H4 O11 3.5123 no .
H4 O12 2.6549 no 7_656
H4 O13 2.5634 no .
H4 O13 2.9857 no 7_656
H4 O14 3.4867 no .
H4 N8 3.0075 no .
H4 N8 3.2063 no 7_656
H6 O16 2.4746 no 1_565
H6 O17 3.1081 no 1_565
H6 N9 3.1431 no 1_565
H6 H8 3.5684 no 2_655
H7 O6 2.8328 no 2_665
H7 O16 3.4974 no 1_565
H7 O17 2.4027 no 1_565
H7 N9 3.3035 no 1_565
H7 C7 3.3419 no 2_655
H7 C8 3.3400 no 2_655
H7 H7 2.9895 no 2_655
H7 H8 2.9930 no 2_655
H8 O6 3.3383 no 2_665
H8 O7 2.5201 no 4_565
H8 O17 3.0155 no 2_665
H8 N6 3.4854 no 2_665
H8 N6 3.4578 no 4_565
H8 C6 3.4722 no 2_655
H8 C7 3.1183 no 2_655
H8 H6 3.5684 no 2_655
H8 H7 2.9930 no 2_655
H9 O5 3.3790 no 4_565
H9 O7 2.9336 no 4_565
H9 O8 3.1246 no 4_565
H9 N6 3.2563 no 4_565
H9 C13 3.1479 no 2_655
H9 C14 3.0891 no 2_655
H9 C15 3.5313 no 2_655
H9 H13 3.3868 no 2_655
H9 H14 3.2870 no 2_655
H11 O9 3.3151 no 6_655
H11 O10 2.4706 no 6_655
H11 O11 3.3405 no 6_655
H11 O15 3.4051 no 6_655
H11 O16 3.4128 no 1_565
H11 N7 2.7774 no 6_655
H12 O11 3.2957 no 6_655
H12 O13 2.5889 no 4_564
H12 O15 3.2735 no 6_655
H12 C3 3.1256 no 6_655
H12 H3 2.5527 no 6_655
H13 O4 2.5535 no 3_665
H13 O5 2.6384 no 3_665
H13 O13 2.5808 no 4_564
H13 N5 2.9473 no 3_665
H13 N8 3.4091 no 4_564
H13 H9 3.3868 no 2_655
H13 H16A 2.9919 no 4_564
H13 H16B 3.4817 no 4_564
H14 O3 2.5472 no .
H14 O4 2.7031 no .
H14 O4 3.3068 no 3_665
H14 O10 3.3858 no .
H14 N5 2.8638 no .
H14 N7 3.3499 no .
H14 H9 3.2870 no 2_655
H14 H17A 2.9442 no 2_655
H16A O4 2.8322 no 2_655
H16A O13 2.5564 no .
H16A O14 2.5334 no .
H16A N5 3.4499 no 2_655
H16A N8 2.8539 no .
H16A H13 2.9919 no 4_565
H16B O10 2.6448 no 4_565
H16B O16 2.9504 no 7_656
H16B N7 3.5109 no 4_565
H16B H13 3.4817 no 4_565
H17A O3 3.5930 no 2_655
H17A O4 2.3013 no 2_655
H17A O9 3.5103 no 4_565
H17A N5 3.2810 no 2_655
H17A C14 3.4697 no 2_655
H17A H14 2.9442 no 2_655
H17A H18A 3.5481 no 2_655
H17B O4 3.1976 no 2_655
H17B O9 2.2685 no 4_565
H17B O10 2.9269 no 4_565
H17B N7 2.9703 no 4_565
H18A O3 3.0224 no .
H18A O3 3.5013 no 2_655
H18A O4 3.3502 no 2_655
H18A O14 3.4553 no .
H18A H17A 3.5481 no 2_655
H18A H18A 2.6965 no 2_655
H18B O3 2.7070 no .
H18B O11 2.8376 no .
H18B O14 2.4685 no .
H18B N7 3.4990 no .
H18B N8 3.4510 no .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Ce1 O3 N5 -93.12(9) no . . .
O2 Ce1 O5 N5 86.12(11) no . . .
O2 Ce1 O6 N6 171.22(10) no . . .
O2 Ce1 O8 N6 3.43(10) no . . .
O2 Ce1 O9 N7 101.11(10) no . . .
O2 Ce1 O11 N7 -141.69(8) no . . .
O2 Ce1 O12 N8 -71.26(11) no . . .
O2 Ce1 O14 N8 96.06(10) no . . .
O2 Ce1 O15 N9 24.63(13) no . . .
O2 Ce1 O17 N9 -155.02(9) no . . .
O3 Ce1 O5 N5 1.35(8) no . . .
O5 Ce1 O3 N5 -1.35(8) no . . .
O3 Ce1 O6 N6 95.41(9) no . . .
O6 Ce1 O3 N5 -27.28(12) no . . .
O3 Ce1 O8 N6 -92.99(8) no . . .
O8 Ce1 O3 N5 26.83(12) no . . .
O3 Ce1 O9 N7 77.42(8) no . . .
O9 Ce1 O3 N5 76.12(10) no . . .
O3 Ce1 O11 N7 -78.95(8) no . . .
O11 Ce1 O3 N5 129.53(12) no . . .
O3 Ce1 O12 N8 9.61(12) no . . .
O12 Ce1 O3 N5 -172.47(9) no . . .
O3 Ce1 O14 N8 -170.65(11) no . . .
O14 Ce1 O3 N5 -164.58(12) no . . .
O3 Ce1 O15 N9 172.17(6) no . . .
O15 Ce1 O3 N5 108.21(10) no . . .
O5 Ce1 O6 N6 73.58(8) no . . .
O6 Ce1 O5 N5 154.44(13) no . . .
O5 Ce1 O8 N6 -69.69(8) no . . .
O8 Ce1 O5 N5 -150.11(12) no . . .
O5 Ce1 O9 N7 131.61(9) no . . .
O9 Ce1 O5 N5 -80.29(10) no . . .
O5 Ce1 O11 N7 -42.07(10) no . . .
O11 Ce1 O5 N5 -45.42(11) no . . .
O5 Ce1 O14 N8 175.43(8) no . . .
O14 Ce1 O5 N5 17.69(12) no . . .
O5 Ce1 O15 N9 -119.43(9) no . . .
O15 Ce1 O5 N5 -117.23(10) no . . .
O5 Ce1 O17 N9 117.03(9) no . . .
O17 Ce1 O5 N5 175.38(9) no . . .
O6 Ce1 O8 N6 6.19(6) no . . .
O8 Ce1 O6 N6 -6.23(6) no . . .
O6 Ce1 O9 N7 -177.01(7) no . . .
O9 Ce1 O6 N6 20.49(9) no . . .
O6 Ce1 O11 N7 14.25(19) no . . .
O11 Ce1 O6 N6 10.50(18) no . . .
O6 Ce1 O12 N8 -129.72(9) no . . .
O12 Ce1 O6 N6 -124.43(8) no . . .
O6 Ce1 O14 N8 97.99(10) no . . .
O14 Ce1 O6 N6 169.28(6) no . . .
O6 Ce1 O15 N9 -50.47(10) no . . .
O15 Ce1 O6 N6 -52.88(9) no . . .
O6 Ce1 O17 N9 137.45(12) no . . .
O17 Ce1 O6 N6 -89.23(10) no . . .
O8 Ce1 O9 N7 -154.35(9) no . . .
O9 Ce1 O8 N6 -145.51(9) no . . .
O8 Ce1 O11 N7 27.77(9) no . . .
O11 Ce1 O8 N6 -167.37(7) no . . .
O8 Ce1 O12 N8 165.35(8) no . . .
O12 Ce1 O8 N6 111.03(8) no . . .
O8 Ce1 O15 N9 -87.19(9) no . . .
O15 Ce1 O8 N6 137.25(9) no . . .
O8 Ce1 O17 N9 83.61(10) no . . .
O17 Ce1 O8 N6 82.95(8) no . . .
O9 Ce1 O11 N7 1.84(7) no . . .
O11 Ce1 O9 N7 -1.83(6) no . . .
O9 Ce1 O12 N8 87.78(11) no . . .
O12 Ce1 O9 N7 -28.88(10) no . . .
O9 Ce1 O14 N8 -112.55(9) no . . .
O14 Ce1 O9 N7 22.94(9) no . . .
O9 Ce1 O15 N9 -155.77(10) no . . .
O15 Ce1 O9 N7 -78.32(8) no . . .
O9 Ce1 O17 N9 35.98(10) no . . .
O17 Ce1 O9 N7 -103.22(8) no . . .
O11 Ce1 O12 N8 66.29(10) no . . .
O12 Ce1 O11 N7 156.48(10) no . . .
O11 Ce1 O14 N8 -90.89(9) no . . .
O14 Ce1 O11 N7 -150.36(10) no . . .
O11 Ce1 O15 N9 150.54(11) no . . .
O15 Ce1 O11 N7 84.39(10) no . . .
O11 Ce1 O17 N9 -19.06(12) no . . .
O17 Ce1 O11 N7 104.68(9) no . . .
O12 Ce1 O14 N8 -0.24(8) no . . .
O14 Ce1 O12 N8 0.24(8) no . . .
O12 Ce1 O15 N9 71.76(9) no . . .
O15 Ce1 O12 N8 138.67(11) no . . .
O12 Ce1 O17 N9 -73.73(9) no . . .
O17 Ce1 O12 N8 -165.51(13) no . . .
O14 Ce1 O15 N9 103.26(9) no . . .
O15 Ce1 O14 N8 -39.54(10) no . . .
O14 Ce1 O17 N9 -85.53(11) no . . .
O17 Ce1 O14 N8 14.02(11) no . . .
O15 Ce1 O17 N9 5.29(8) no . . .
O17 Ce1 O15 N9 -5.34(7) no . . .
Mn1 Mn1 O1 Mn1 0.0 no 7_666 . 7_666
O1 Mn1 Mn1 O1 -180.00(7) no . 7_666 7_666
O1 Mn1 Mn1 O1 0.00(6) no . 7_666 .
O1 Mn1 Mn1 N1 -93.21(7) no . 7_666 7_666
O1 Mn1 Mn1 N2 -177.89(7) no . 7_666 7_666
O1 Mn1 Mn1 N3 93.78(7) no . 7_666 7_666
O1 Mn1 Mn1 N4 -1.12(7) no . 7_666 7_666
Mn1 Mn1 O1 Mn1 0.000(12) no 7_666 7_666 7_666
O1 Mn1 Mn1 O1 0.00(6) no 7_666 7_666 7_666
O1 Mn1 Mn1 O1 180.00(7) no 7_666 7_666 .
O1 Mn1 Mn1 N1 86.79(7) no 7_666 7_666 7_666
O1 Mn1 Mn1 N2 2.11(7) no 7_666 7_666 7_666
O1 Mn1 Mn1 N3 -86.22(7) no 7_666 7_666 7_666
O1 Mn1 Mn1 N4 178.88(7) no 7_666 7_666 7_666
Mn1 Mn1 N1 C1 -69.71(11) no 7_666 . .
Mn1 Mn1 N1 C5 112.08(8) no 7_666 . .
N1 Mn1 Mn1 O1 93.21(6) no . 7_666 7_666
N1 Mn1 Mn1 O1 -86.79(6) no . 7_666 .
N1 Mn1 Mn1 N1 -180.00(6) no . 7_666 7_666
N1 Mn1 Mn1 N2 95.32(6) no . 7_666 7_666
N1 Mn1 Mn1 N3 6.99(6) no . 7_666 7_666
N1 Mn1 Mn1 N4 -87.92(7) no . 7_666 7_666
Mn1 Mn1 N2 C16 -54.54(14) no 7_666 . .
Mn1 Mn1 N2 C17 63.95(9) no 7_666 . .
Mn1 Mn1 N2 C18 -173.98(4) no 7_666 . .
N2 Mn1 Mn1 O1 177.89(8) no . 7_666 7_666
N2 Mn1 Mn1 O1 -2.11(7) no . 7_666 .
N2 Mn1 Mn1 N1 -95.32(8) no . 7_666 7_666
N2 Mn1 Mn1 N2 -180.00(7) no . 7_666 7_666
N2 Mn1 Mn1 N3 91.67(8) no . 7_666 7_666
N2 Mn1 Mn1 N4 -3.24(8) no . 7_666 7_666
Mn1 Mn1 N3 C6 64.65(13) no 7_666 . .
Mn1 Mn1 N3 C10 -117.17(10) no 7_666 . .
N3 Mn1 Mn1 O1 -93.78(6) no . 7_666 7_666
N3 Mn1 Mn1 O1 86.22(6) no . 7_666 .
N3 Mn1 Mn1 N1 -6.99(6) no . 7_666 7_666
N3 Mn1 Mn1 N2 -91.67(7) no . 7_666 7_666
N3 Mn1 Mn1 N3 180.00(6) no . 7_666 7_666
N3 Mn1 Mn1 N4 85.09(7) no . 7_666 7_666
Mn1 Mn1 N4 C11 -1.56(19) no 7_666 . .
Mn1 Mn1 N4 C15 173.82(5) no 7_666 . .
N4 Mn1 Mn1 O1 1.12(8) no . 7_666 7_666
N4 Mn1 Mn1 O1 -178.88(8) no . 7_666 .
N4 Mn1 Mn1 N1 87.92(8) no . 7_666 7_666
N4 Mn1 Mn1 N2 3.24(9) no . 7_666 7_666
N4 Mn1 Mn1 N3 -85.09(8) no . 7_666 7_666
N4 Mn1 Mn1 N4 180.00(8) no . 7_666 7_666
O1 Mn1 O1 Mn1 0.00(6) no . 7_666 7_666
O1 Mn1 O1 Mn1 0.00(6) no 7_666 . 7_666
O1 Mn1 N1 C1 -112.34(11) no . . .
O1 Mn1 N1 C5 69.44(10) no . . .
N1 Mn1 O1 Mn1 97.91(7) no . . 7_666
O1 Mn1 N2 C16 -55.97(11) no . . .
O1 Mn1 N2 C17 62.52(8) no . . .
O1 Mn1 N2 C18 -175.41(10) no . . .
N2 Mn1 O1 Mn1 178.51(7) no . . 7_666
O1 Mn1 N3 C6 107.30(13) no . . .
O1 Mn1 N3 C10 -74.51(11) no . . .
N3 Mn1 O1 Mn1 -99.38(7) no . . 7_666
O1 Mn1 N1 C1 -25.78(12) no 7_666 . .
O1 Mn1 N1 C5 156.00(9) no 7_666 . .
N1 Mn1 O1 Mn1 -93.35(7) no . 7_666 7_666
O1 Mn1 N3 C6 20.53(15) no 7_666 . .
O1 Mn1 N3 C10 -161.29(11) no 7_666 . .
N3 Mn1 O1 Mn1 94.02(7) no . 7_666 7_666
O1 Mn1 N4 C11 -0.78(14) no 7_666 . .
O1 Mn1 N4 C15 174.60(11) no 7_666 . .
N4 Mn1 O1 Mn1 -179.28(7) no . 7_666 7_666
N1 Mn1 N2 C16 37.49(10) no . . .
N1 Mn1 N2 C17 155.98(9) no . . .
N1 Mn1 N2 C18 -81.95(10) no . . .
N2 Mn1 N1 C1 155.53(12) no . . .
N2 Mn1 N1 C5 -22.69(9) no . . .
N1 Mn1 N4 C11 -98.40(14) no . . .
N1 Mn1 N4 C15 76.98(12) no . . .
N4 Mn1 N1 C1 70.58(12) no . . .
N4 Mn1 N1 C5 -107.64(10) no . . .
N2 Mn1 N3 C6 -160.58(14) no . . .
N2 Mn1 N3 C10 17.60(11) no . . .
N3 Mn1 N2 C16 -150.26(12) no . . .
N3 Mn1 N2 C17 -31.77(8) no . . .
N3 Mn1 N2 C18 90.31(10) no . . .
N2 Mn1 N4 C11 -179.27(14) no . . .
N2 Mn1 N4 C15 -3.90(12) no . . .
N4 Mn1 N2 C16 123.38(11) no . . .
N4 Mn1 N2 C17 -118.13(9) no . . .
N4 Mn1 N2 C18 3.95(10) no . . .
N3 Mn1 N4 C11 98.42(13) no . . .
N3 Mn1 N4 C15 -86.20(12) no . . .
N4 Mn1 N3 C6 -75.82(14) no . . .
N4 Mn1 N3 C10 102.37(11) no . . .
Ce1 O3 N5 O4 -177.00(18) no . . .
Ce1 O3 N5 O5 2.3(2) no . . .
Ce1 O5 N5 O3 -2.3(2) no . . .
Ce1 O5 N5 O4 177.01(18) no . . .
Ce1 O6 N6 O7 -167.14(16) no . . .
Ce1 O6 N6 O8 10.54(17) no . . .
Ce1 O8 N6 O6 -10.75(17) no . . .
Ce1 O8 N6 O7 166.94(16) no . . .
Ce1 O9 N7 O10 -176.55(14) no . . .
Ce1 O9 N7 O11 3.16(16) no . . .
Ce1 O11 N7 O9 -3.09(16) no . . .
Ce1 O11 N7 O10 176.62(15) no . . .
Ce1 O12 N8 O13 -179.73(16) no . . .
Ce1 O12 N8 O14 -0.4(2) no . . .
Ce1 O14 N8 O12 0.39(18) no . . .
Ce1 O14 N8 O13 179.69(18) no . . .
Ce1 O15 N9 O16 -170.69(19) no . . .
Ce1 O15 N9 O17 8.9(2) no . . .
Ce1 O17 N9 O15 -9.2(2) no . . .
Ce1 O17 N9 O16 170.43(18) no . . .
Mn1 N1 C1 C2 179.15(10) no . . .
Mn1 N1 C5 C4 -178.13(11) no . . .
Mn1 N1 C5 C16 1.27(18) no . . .
C1 N1 C5 C4 3.6(2) no . . .
C1 N1 C5 C16 -177.03(14) no . . .
C5 N1 C1 C2 -2.8(2) no . . .
Mn1 N2 C16 C5 -45.53(14) no . . .
Mn1 N2 C17 C10 40.61(13) no . . .
Mn1 N2 C18 C15 -3.56(19) no . . .
C16 N2 C17 C10 153.91(12) no . . .
C17 N2 C16 C5 -159.26(13) no . . .
C16 N2 C18 C15 -119.12(18) no . . .
C18 N2 C16 C5 73.59(19) no . . .
C17 N2 C18 C15 114.04(19) no . . .
C18 N2 C17 C10 -79.94(18) no . . .
Mn1 N3 C6 C7 -178.80(11) no . . .
Mn1 N3 C10 C9 179.45(12) no . . .
Mn1 N3 C10 C17 2.1(2) no . . .
C6 N3 C10 C9 -2.3(3) no . . .
C6 N3 C10 C17 -179.64(16) no . . .
C10 N3 C6 C7 3.1(3) no . . .
Mn1 N4 C11 C12 174.07(12) no . . .
Mn1 N4 C15 C14 -175.47(12) no . . .
Mn1 N4 C15 C18 2.8(2) no . . .
C11 N4 C15 C14 0.0(3) no . . .
C11 N4 C15 C18 178.34(16) no . . .
C15 N4 C11 C12 -1.1(3) no . . .
N1 C1 C2 C3 -0.4(3) no . . .
C1 C2 C3 C4 2.8(3) no . . .
C2 C3 C4 C5 -2.0(3) no . . .
C3 C4 C5 N1 -1.2(3) no . . .
C3 C4 C5 C16 179.50(15) no . . .
N1 C5 C16 N2 30.28(19) no . . .
C4 C5 C16 N2 -150.35(17) no . . .
N3 C6 C7 C8 -1.6(3) no . . .
C6 C7 C8 C9 -0.8(3) no . . .
C7 C8 C9 C10 1.6(3) no . . .
C8 C9 C10 N3 -0.1(3) no . . .
C8 C9 C10 C17 177.00(18) no . . .
N3 C10 C17 N2 -29.3(2) no . . .
C9 C10 C17 N2 153.41(19) no . . .
N4 C11 C12 C13 1.3(3) no . . .
C11 C12 C13 C14 -0.4(3) no . . .
C12 C13 C14 C15 -0.6(3) no . . .
C13 C14 C15 N4 0.8(3) no . . .
C13 C14 C15 C18 -177.42(18) no . . .
N4 C15 C18 N2 0.6(3) no . . .
C14 C15 C18 N2 178.87(17) no . . .
