#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:39:37 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515571.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_4515571
loop_
_publ_author_name
'Shirase, Satoru'
'Shinohara, Koichi'
'Tsurugi, Hayato'
'Mashima, Kazushi'
_publ_section_title
;
 Oxidation of Alcohols to Carbonyl Compounds Catalyzed by Oxo-Bridged
 Dinuclear Cerium Complexes with Pentadentate Schiff-Base Ligands under a
 Dioxygen Atmosphere
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              6939
_journal_paper_doi               10.1021/acscatal.8b01718
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C46 H60 Ce2 N10 O16, C3 H6 N O '
_chemical_formula_sum            'C49 H66 Ce2 N11 O17'
_chemical_formula_weight         1361.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        '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                 114.142(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.935(3)
_cell_length_b                   19.6202(17)
_cell_length_c                   13.5095(14)
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     5547.4(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21727
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.099
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2756.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0336P)²+11.3785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                5451
_reflns_number_total             6228
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cs8b01718_si_001.cif
_cod_data_source_block           complex3d
_cod_database_code               4515571
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.20295(2) 0.20348(2) 0.07924(2) 0.01132(5) Uani 1 8 d .
O1 O 0.27996(8) 0.12078(9) 0.15585(14) 0.0184(4) Uani 1 8 d .
O2 O 0.21823(8) 0.20460(8) -0.09016(13) 0.0136(3) Uani 1 8 d .
O3 O 0.34242(9) 0.01449(10) 0.13479(16) 0.0259(4) Uani 1 8 d .
O4 O 0.23045(8) 0.08591(9) -0.17456(14) 0.0191(4) Uani 1 8 d .
O5 O 0.15474(9) 0.13155(10) 0.19370(14) 0.0231(4) Uani 1 8 d .
O6 O 0.08217(9) 0.18527(9) 0.06027(16) 0.0215(4) Uani 1 8 d .
O7 O 0.05615(10) 0.09618(11) 0.12960(18) 0.0335(5) Uani 1 8 d .
O8 O 0.15214(8) 0.09573(9) -0.01600(14) 0.0180(4) Uani 1 8 d .
O9 O 0.0099(2) 0.3599(2) 0.2967(4) 0.0396(11) Uani 0.5 8 d .
N1 N 0.26740(10) 0.22560(11) 0.29191(16) 0.0178(4) Uani 1 8 d .
N2 N 0.16863(10) 0.31346(11) 0.15544(17) 0.0176(4) Uani 1 8 d .
N3 N 0.12459(10) 0.28962(10) -0.06831(18) 0.0167(4) Uani 1 8 d .
N4 N 0.09657(10) 0.13668(11) 0.12770(17) 0.0194(4) Uani 1 8 d .
N5 N 0.14536(11) -0.01547(11) -0.06238(17) 0.0206(5) Uani 1 8 d .
N6 N 0.0 0.24917(17) 0.25 0.0316(8) Uani 1 4 d .
C1 C 0.33244(11) 0.10569(13) 0.2385(2) 0.0175(5) Uani 1 8 d .
C2 C 0.36973(12) 0.04923(14) 0.2307(2) 0.0213(5) Uani 1 8 d .
C3 C 0.42747(13) 0.03309(15) 0.3140(3) 0.0273(6) Uani 1 8 d .
C4 C 0.45011(14) 0.07148(16) 0.4098(3) 0.0319(7) Uani 1 8 d .
C5 C 0.41438(13) 0.12450(16) 0.4214(2) 0.0278(6) Uani 1 8 d .
C6 C 0.35463(12) 0.14224(14) 0.3372(2) 0.0206(5) Uani 1 8 d .
C7 C 0.31961(13) 0.19754(13) 0.3580(2) 0.0205(5) Uani 1 8 d .
C8 C 0.24354(14) 0.28185(14) 0.3379(2) 0.0241(6) Uani 1 8 d .
C9 C 0.17427(15) 0.29920(14) 0.2657(2) 0.0244(6) Uani 1 8 d .
C10 C 0.10681(13) 0.34207(13) 0.0810(2) 0.0215(5) Uani 1 8 d .
C11 C 0.10902(13) 0.35368(13) -0.0287(2) 0.0212(5) Uani 1 8 d .
C12 C 0.09658(12) 0.27672(13) -0.1699(2) 0.0168(5) Uani 1 8 d .
C13 C 0.10882(12) 0.21601(13) -0.2211(2) 0.0163(5) Uani 1 8 d .
C14 C 0.05936(13) 0.19183(15) -0.3168(2) 0.0223(6) Uani 1 8 d .
C15 C 0.06627(13) 0.13232(16) -0.3649(2) 0.0268(6) Uani 1 8 d .
C16 C 0.12276(13) 0.09511(14) -0.3185(2) 0.0223(5) Uani 1 8 d .
C17 C 0.17289(12) 0.11913(13) -0.22665(19) 0.0168(5) Uani 1 8 d .
C18 C 0.16790(11) 0.18136(12) -0.17682(18) 0.0134(4) Uani 1 8 d .
C19 C 0.38191(16) -0.03152(15) 0.1086(3) 0.0361(7) Uani 1 8 d .
C20 C 0.23938(15) 0.02395(14) -0.2222(3) 0.0284(6) Uani 1 8 d .
C21 C 0.17746(12) 0.03949(13) -0.01261(19) 0.0178(5) Uani 1 8 d .
C22 C 0.07632(14) -0.01339(16) -0.1262(3) 0.0303(6) Uani 1 8 d .
C23 C 0.17700(15) -0.08109(14) -0.0513(2) 0.0269(6) Uani 1 8 d .
C24 C 0.0 0.3163(3) 0.25 0.115(4) Uani 1 4 d .
C25 C 0.04487(17) 0.2111(2) 0.3401(3) 0.0498(10) Uani 1 8 d .
H2 H 0.20144 0.34902 0.16306 0.0235 Uani 1 8 calc R
H3 H 0.45189 -0.00406 0.30638 0.0354 Uani 1 8 calc R
H4 H 0.4902 0.06081 0.46676 0.0408 Uani 1 8 calc R
H5 H 0.42992 0.14984 0.48708 0.0358 Uani 1 8 calc R
H7 H 0.33732 0.21552 0.42959 0.0264 Uani 1 8 calc R
H8A H 0.2705 0.32269 0.34626 0.0306 Uani 1 8 calc R
H8B H 0.24688 0.26861 0.41077 0.0306 Uani 1 8 calc R
H9A H 0.14624 0.26049 0.26434 0.0318 Uani 1 8 calc R
H9B H 0.16067 0.33957 0.29488 0.0318 Uani 1 8 calc R
H10A H 0.09879 0.38571 0.11008 0.0279 Uani 1 8 calc R
H10B H 0.07184 0.31009 0.07343 0.0279 Uani 1 8 calc R
H11A H 0.06708 0.37064 -0.0811 0.0282 Uani 1 8 calc R
H11B H 0.14171 0.38849 -0.0218 0.0282 Uani 1 8 calc R
H12 H 0.06595 0.30856 -0.21467 0.0232 Uani 1 8 calc R
H14 H 0.02069 0.21696 -0.34863 0.0289 Uani 1 8 calc R
H15 H 0.03259 0.11667 -0.42961 0.0362 Uani 1 8 calc R
H16 H 0.1269 0.05309 -0.34994 0.0297 Uani 1 8 calc R
H19A H 0.35689 -0.05302 0.03843 0.0433 Uiso 1 8 calc R
H19B H 0.41786 -0.00657 0.10445 0.0433 Uiso 1 8 calc R
H19C H 0.39818 -0.06669 0.16481 0.0433 Uiso 1 8 calc R
H20A H 0.28178 0.0053 -0.17811 0.0341 Uiso 1 8 calc R
H20B H 0.20657 -0.00905 -0.22542 0.0341 Uiso 1 8 calc R
H20C H 0.23591 0.0331 -0.29571 0.0341 Uiso 1 8 calc R
H21 H 0.2223 0.03561 0.02787 0.0235 Uani 1 8 calc R
H22A H 0.06124 -0.05865 -0.15653 0.0398 Uani 1 8 calc R
H22B H 0.05501 0.00024 -0.07947 0.0398 Uani 1 8 calc R
H22C H 0.0664 0.01963 -0.18527 0.0398 Uani 1 8 calc R
H23A H 0.14574 -0.11543 -0.09367 0.0360 Uani 1 8 calc R
H23B H 0.21071 -0.07748 -0.07794 0.0360 Uani 1 8 calc R
H23C H 0.19586 -0.09453 0.02529 0.0360 Uani 1 8 calc R
H25A H 0.03757 0.16219 0.32541 0.0597 Uiso 1 8 calc R
H25B H 0.0885 0.22257 0.35001 0.0597 Uiso 1 8 calc R
H25C H 0.03907 0.22257 0.40605 0.0597 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
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ce Ce -0.2486 2.6331
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ce1 O2 92.84(7) yes . .
O1 Ce1 O2 94.47(6) yes . 7_555
O1 Ce1 O5 77.82(7) yes . .
O1 Ce1 O6 121.12(6) yes . .
O1 Ce1 O8 75.32(6) yes . .
O1 Ce1 N1 69.33(7) yes . .
O1 Ce1 N2 133.93(6) yes . .
O1 Ce1 N3 159.66(8) yes . .
O2 Ce1 O2 71.02(6) yes . 7_555
O2 Ce1 O5 143.43(6) yes . .
O2 Ce1 O6 116.44(6) yes . .
O2 Ce1 O8 75.04(6) yes . .
O2 Ce1 N1 140.68(7) yes . .
O2 Ce1 N2 122.31(7) yes . .
O2 Ce1 N3 66.87(7) yes . .
O2 Ce1 O5 144.12(5) yes 7_555 .
O2 Ce1 O6 141.78(6) yes 7_555 .
O2 Ce1 O8 143.98(7) yes 7_555 .
O2 Ce1 N1 75.67(6) yes 7_555 .
O2 Ce1 N2 73.34(7) yes 7_555 .
O2 Ce1 N3 80.68(6) yes 7_555 .
O5 Ce1 O6 47.71(6) yes . .
O5 Ce1 O8 68.39(6) yes . .
O5 Ce1 N1 68.80(6) yes . .
O5 Ce1 N2 86.89(7) yes . .
O5 Ce1 N3 117.34(7) yes . .
O6 Ce1 O8 66.12(6) yes . .
O6 Ce1 N1 102.61(7) yes . .
O6 Ce1 N2 71.81(6) yes . .
O6 Ce1 N3 70.22(7) yes . .
O8 Ce1 N1 128.77(6) yes . .
O8 Ce1 N2 137.68(7) yes . .
O8 Ce1 N3 96.96(6) yes . .
N1 Ce1 N2 64.62(6) yes . .
N1 Ce1 N3 127.35(7) yes . .
N2 Ce1 N3 63.75(7) yes . .
Ce1 O1 C1 144.74(17) yes . .
Ce1 O2 Ce1 108.98(6) yes . 7_555
Ce1 O2 C18 114.22(17) yes . .
Ce1 O2 C18 129.44(16) yes 7_555 .
C2 O3 C19 117.4(2) yes . .
C17 O4 C20 117.12(18) yes . .
Ce1 O5 N4 96.75(15) yes . .
Ce1 O6 N4 94.35(14) yes . .
Ce1 O8 C21 128.39(14) yes . .
O9 O9 C24 56.0(4) yes 2_555 .
Ce1 N1 C7 128.61(19) yes . .
Ce1 N1 C8 115.86(13) yes . .
C7 N1 C8 115.3(2) yes . .
Ce1 N2 C9 108.82(16) yes . .
Ce1 N2 C10 113.69(15) yes . .
C9 N2 C10 115.2(3) yes . .
Ce1 N3 C11 117.39(15) yes . .
Ce1 N3 C12 124.37(17) yes . .
C11 N3 C12 118.1(2) yes . .
O5 N4 O6 117.1(2) yes . .
O5 N4 O7 121.3(2) yes . .
O6 N4 O7 121.67(19) yes . .
C21 N5 C22 121.3(2) yes . .
C21 N5 C23 121.2(2) yes . .
C22 N5 C23 117.4(2) yes . .
C24 N6 C25 121.3(2) yes . .
C24 N6 C25 121.3(2) yes . 2_555
C25 N6 C25 117.5(3) yes . 2_555
O1 C1 C2 119.1(2) yes . .
O1 C1 C6 123.1(2) yes . .
C2 C1 C6 117.9(2) yes . .
O3 C2 C1 113.57(19) yes . .
O3 C2 C3 125.0(3) yes . .
C1 C2 C3 121.4(3) yes . .
C2 C3 C4 120.0(3) yes . .
C3 C4 C5 120.0(2) yes . .
C4 C5 C6 121.3(3) yes . .
C1 C6 C5 119.2(3) yes . .
C1 C6 C7 123.4(2) yes . .
C5 C6 C7 117.4(2) yes . .
N1 C7 C6 128.3(2) yes . .
N1 C8 C9 111.5(2) yes . .
N2 C9 C8 109.1(3) yes . .
N2 C10 C11 108.4(3) yes . .
N3 C11 C10 109.7(2) yes . .
N3 C12 C13 124.0(2) yes . .
C12 C13 C14 118.1(2) yes . .
C12 C13 C18 121.9(2) yes . .
C14 C13 C18 120.0(2) yes . .
C13 C14 C15 120.9(2) yes . .
C14 C15 C16 119.8(2) yes . .
C15 C16 C17 120.3(3) yes . .
O4 C17 C16 124.5(2) yes . .
O4 C17 C18 114.20(18) yes . .
C16 C17 C18 121.2(2) yes . .
O2 C18 C13 122.6(2) yes . .
O2 C18 C17 119.8(2) yes . .
C13 C18 C17 117.54(19) yes . .
O8 C21 N5 123.5(2) yes . .
O9 C24 O9 68.0(5) yes . 2_555
O9 C24 N6 146.0(3) yes . .
O9 C24 N6 146.0(3) yes 2_555 .
Ce1 N2 H2 106.140 no . .
C9 N2 H2 106.145 no . .
C10 N2 H2 106.147 no . .
C2 C3 H3 119.994 no . .
C4 C3 H3 120.016 no . .
C3 C4 H4 120.000 no . .
C5 C4 H4 119.991 no . .
C4 C5 H5 119.334 no . .
C6 C5 H5 119.337 no . .
N1 C7 H7 115.860 no . .
C6 C7 H7 115.879 no . .
N1 C8 H8A 109.321 no . .
N1 C8 H8B 109.324 no . .
C9 C8 H8A 109.331 no . .
C9 C8 H8B 109.344 no . .
H8A C8 H8B 107.974 no . .
N2 C9 H9A 109.852 no . .
N2 C9 H9B 109.855 no . .
C8 C9 H9A 109.849 no . .
C8 C9 H9B 109.858 no . .
H9A C9 H9B 108.275 no . .
N2 C10 H10A 110.011 no . .
N2 C10 H10B 110.008 no . .
C11 C10 H10A 110.022 no . .
C11 C10 H10B 110.013 no . .
H10A C10 H10B 108.385 no . .
N3 C11 H11A 109.723 no . .
N3 C11 H11B 109.726 no . .
C10 C11 H11A 109.720 no . .
C10 C11 H11B 109.725 no . .
H11A C11 H11B 108.196 no . .
N3 C12 H12 117.990 no . .
C13 C12 H12 117.997 no . .
C13 C14 H14 119.524 no . .
C15 C14 H14 119.536 no . .
C14 C15 H15 120.077 no . .
C16 C15 H15 120.101 no . .
C15 C16 H16 119.870 no . .
C17 C16 H16 119.874 no . .
O3 C19 H19A 109.469 no . .
O3 C19 H19B 109.477 no . .
O3 C19 H19C 109.467 no . .
H19A C19 H19B 109.481 no . .
H19A C19 H19C 109.461 no . .
H19B C19 H19C 109.473 no . .
O4 C20 H20A 109.475 no . .
O4 C20 H20B 109.467 no . .
O4 C20 H20C 109.473 no . .
H20A C20 H20B 109.473 no . .
H20A C20 H20C 109.470 no . .
H20B C20 H20C 109.469 no . .
O8 C21 H21 118.250 no . .
N5 C21 H21 118.256 no . .
N5 C22 H22A 109.470 no . .
N5 C22 H22B 109.481 no . .
N5 C22 H22C 109.473 no . .
H22A C22 H22B 109.463 no . .
H22A C22 H22C 109.469 no . .
H22B C22 H22C 109.472 no . .
N5 C23 H23A 109.468 no . .
N5 C23 H23B 109.466 no . .
N5 C23 H23C 109.460 no . .
H23A C23 H23B 109.476 no . .
H23A C23 H23C 109.482 no . .
H23B C23 H23C 109.476 no . .
N6 C25 H25A 109.468 no . .
N6 C25 H25B 109.480 no . .
N6 C25 H25C 109.476 no . .
H25A C25 H25B 109.466 no . .
H25A C25 H25C 109.462 no . .
H25B C25 H25C 109.474 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 O1 2.3083(17) yes .
Ce1 O2 2.453(2) yes .
Ce1 O2 2.5148(18) yes 7_555
Ce1 O5 2.646(2) yes .
Ce1 O6 2.699(2) yes .
Ce1 O8 2.5013(17) yes .
Ce1 N1 2.6747(19) yes .
Ce1 N2 2.645(2) yes .
Ce1 N3 2.6701(19) yes .
O1 C1 1.298(3) yes .
O2 C18 1.344(2) yes .
O3 C2 1.368(3) yes .
O3 C19 1.422(4) yes .
O4 C17 1.379(3) yes .
O4 C20 1.429(4) yes .
O5 N4 1.270(3) yes .
O6 N4 1.266(3) yes .
O7 N4 1.229(3) yes .
O8 C21 1.239(3) yes .
O9 O9 1.154(6) yes 2_555
O9 C24 1.032(7) yes .
N1 C7 1.288(3) yes .
N1 C8 1.477(4) yes .
N2 C9 1.469(4) yes .
N2 C10 1.473(3) yes .
N3 C11 1.466(4) yes .
N3 C12 1.280(3) yes .
N5 C21 1.324(3) yes .
N5 C22 1.461(3) yes .
N5 C23 1.455(4) yes .
N6 C24 1.317(7) yes .
N6 C25 1.440(4) yes .
N6 C25 1.440(4) yes 2_555
C1 C2 1.429(4) yes .
C1 C6 1.413(4) yes .
C2 C3 1.379(3) yes .
C3 C4 1.401(4) yes .
C4 C5 1.372(5) yes .
C5 C6 1.420(3) yes .
C6 C7 1.444(4) yes .
C8 C9 1.524(4) yes .
C10 C11 1.521(5) yes .
C12 C13 1.461(4) yes .
C13 C14 1.409(3) yes .
C13 C18 1.412(3) yes .
C14 C15 1.377(4) yes .
C15 C16 1.393(4) yes .
C16 C17 1.384(3) yes .
C17 C18 1.421(4) yes .
N2 H2 1.000 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C7 H7 0.950 no .
C8 H8A 0.990 no .
C8 H8B 0.990 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.990 no .
C10 H10B 0.990 no .
C11 H11A 0.990 no .
C11 H11B 0.990 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C19 H19A 0.980 no .
C19 H19B 0.980 no .
C19 H19C 0.980 no .
C20 H20A 0.980 no .
C20 H20B 0.980 no .
C20 H20C 0.980 no .
C21 H21 0.950 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
C23 H23A 0.980 no .
C23 H23B 0.980 no .
C23 H23C 0.980 no .
C25 H25A 0.980 no .
C25 H25B 0.980 no .
C25 H25C 0.980 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 O3 2.611(3) no .
O1 N3 3.376(3) no 7_555
O1 C7 2.920(3) no .
O1 C12 3.415(3) no 7_555
O1 C21 2.979(3) no .
O2 O4 2.658(3) no .
O2 C12 2.914(3) no .
O3 C11 3.360(4) no 7_555
O3 C21 3.515(3) no .
O4 O8 3.316(3) no .
O4 N2 2.972(3) no 7_555
O4 N5 3.533(3) no .
O4 C21 3.044(4) no .
O5 C9 3.407(3) no .
O5 C21 3.534(4) no .
O6 C9 3.517(3) no .
O6 C10 3.120(3) no .
O7 O8 3.501(4) no .
O8 N4 2.839(3) no .
O8 C13 3.461(3) no .
O8 C17 3.105(4) no .
O8 C18 2.884(3) no .
O8 C22 2.776(3) no .
O8 C23 3.579(3) no .
O9 C25 3.021(6) no .
O9 C25 3.408(6) no 2_555
N1 C1 3.027(4) no .
N1 C13 3.537(4) no 7_555
N1 C17 3.595(4) no 7_555
N1 C18 3.137(4) no 7_555
N3 C1 3.511(4) no 7_555
N3 C18 2.973(4) no .
C1 C4 2.825(3) no .
C1 C12 3.173(4) no 7_555
C2 C5 2.777(4) no .
C2 C11 3.522(4) no 7_555
C3 C6 2.812(4) no .
C3 C19 2.833(5) no .
C6 C12 3.311(4) no 7_555
C6 C13 3.461(4) no 7_555
C7 C13 3.388(4) no 7_555
C7 C18 3.506(4) no 7_555
C8 C17 3.473(5) no 7_555
C10 C12 3.541(4) no .
C13 C16 2.794(4) no .
C14 C17 2.776(4) no .
C15 C18 2.823(3) no .
C16 C20 2.819(4) no .
C17 C21 3.251(4) no .
C18 C21 3.510(4) no .
O1 C20 3.591(4) no 4_555
O5 C20 3.544(3) no 4_555
O5 C23 3.416(4) no 4_555
O6 C14 3.555(3) no 2_554
O6 C15 3.505(3) no 2_554
O7 C15 3.600(3) no 2_554
O7 C22 3.429(4) no 3_555
O7 C22 3.534(4) no 4_555
O7 C25 3.376(5) no 2_555
O9 C5 3.493(5) no 7_556
O9 C19 3.120(5) no 6_555
C1 C20 3.498(4) no 4_555
C5 O9 3.493(5) no 7_556
C5 C19 3.437(5) no 4_555
C14 O6 3.555(3) no 2_554
C15 O6 3.505(3) no 2_554
C15 O7 3.600(3) no 2_554
C19 O9 3.120(5) no 6_545
C19 C5 3.437(5) no 4_554
C20 O1 3.591(4) no 4_554
C20 O5 3.544(3) no 4_554
C20 C1 3.498(4) no 4_554
C22 O7 3.429(4) no 3_555
C22 O7 3.534(4) no 4_554
C23 O5 3.416(4) no 4_554
C25 O7 3.376(5) no 2_555
Ce1 H9A 3.4433 no .
Ce1 H21 3.4320 no .
O1 H11B 3.0334 no 7_555
O1 H12 3.5701 no 7_555
O1 H21 2.3791 no .
O2 H2 2.6373 no 7_555
O2 H11B 3.4595 no 7_555
O3 H3 2.6550 no .
O3 H11A 3.3385 no 7_555
O3 H11B 2.5574 no 7_555
O3 H21 2.5676 no .
O4 H2 1.9738 no 7_555
O4 H8A 2.9250 no 7_555
O4 H11B 3.0860 no 7_555
O4 H16 2.6581 no .
O4 H21 2.9843 no .
O4 H23B 3.5593 no .
O5 H9A 2.7388 no .
O6 H9A 2.9367 no .
O6 H10B 2.4738 no .
O7 H22B 3.3854 no .
O8 H22B 2.7650 no .
O8 H22C 2.7653 no .
O9 H25B 3.1565 no .
O9 H25B 3.5528 no 2_555
O9 H25C 3.0130 no .
N1 H2 3.0047 no .
N1 H9A 2.7354 no .
N1 H9B 3.3278 no .
N2 H8A 2.6852 no .
N2 H8B 3.2908 no .
N2 H11A 3.2873 no .
N2 H11B 2.6594 no .
N3 H2 3.1190 no .
N3 H10A 3.2983 no .
N3 H10B 2.6808 no .
N4 H9A 2.9809 no .
N4 H10B 3.4778 no .
N5 H20B 3.0606 no .
N6 H25A 1.9936 no 2_555
N6 H25B 1.9936 no 2_555
N6 H25C 1.9936 no 2_555
C1 H3 3.3057 no .
C1 H5 3.2993 no .
C1 H7 3.3294 no .
C1 H11B 3.2177 no 7_555
C1 H12 2.9964 no 7_555
C1 H21 3.2386 no .
C2 H4 3.2632 no .
C2 H11A 3.3244 no 7_555
C2 H11B 2.9866 no 7_555
C2 H12 3.2046 no 7_555
C2 H19A 3.1987 no .
C2 H19B 2.6202 no .
C2 H19C 2.6202 no .
C2 H21 3.3814 no .
C3 H5 3.2575 no .
C3 H12 3.4119 no 7_555
C3 H19B 2.8559 no .
C3 H19C 2.6903 no .
C4 H12 3.4396 no 7_555
C5 H3 3.2575 no .
C5 H7 2.5465 no .
C5 H12 3.2803 no 7_555
C6 H4 3.2911 no .
C6 H12 3.0756 no 7_555
C7 H5 2.5900 no .
C7 H8A 2.6789 no .
C7 H8B 2.4912 no .
C8 H2 2.5267 no .
C8 H7 2.3821 no .
C9 H10A 2.7059 no .
C9 H10B 2.7059 no .
C10 H9A 2.7713 no .
C10 H9B 2.6372 no .
C11 H2 2.5923 no .
C11 H12 2.4580 no .
C11 H19B 3.1480 no 7_555
C12 H11A 2.4402 no .
C12 H11B 2.8613 no .
C12 H14 2.6075 no .
C13 H15 3.2808 no .
C14 H12 2.6460 no .
C14 H16 3.2522 no .
C15 H22C 3.2822 no .
C16 H8A 3.0801 no 7_555
C16 H14 3.2529 no .
C16 H20B 2.7340 no .
C16 H20C 2.7671 no .
C16 H22C 3.0008 no .
C17 H2 2.7222 no 7_555
C17 H8A 2.7048 no 7_555
C17 H15 3.2646 no .
C17 H20A 3.2117 no .
C17 H20B 2.6289 no .
C17 H20C 2.6290 no .
C17 H21 3.5503 no .
C17 H22C 3.3475 no .
C18 H2 2.9857 no 7_555
C18 H8A 3.1444 no 7_555
C18 H12 3.3135 no .
C18 H14 3.2961 no .
C18 H16 3.2998 no .
C19 H3 2.5492 no .
C19 H11A 3.4388 no 7_555
C19 H11B 3.0039 no 7_555
C20 H2 2.7938 no 7_555
C20 H8A 3.4064 no 7_555
C20 H16 2.5137 no .
C20 H21 3.5638 no .
C20 H23B 3.0395 no .
C21 H20B 3.3449 no .
C21 H22A 3.2177 no .
C21 H22B 2.6872 no .
C21 H22C 2.6871 no .
C21 H23A 3.2118 no .
C21 H23B 2.6792 no .
C21 H23C 2.6791 no .
C22 H21 3.2810 no .
C22 H23A 2.4828 no .
C22 H23B 3.1406 no .
C22 H23C 3.1062 no .
C23 H20B 3.0493 no .
C23 H21 2.5606 no .
C23 H22A 2.4853 no .
C23 H22B 3.1060 no .
C23 H22C 3.1401 no .
C24 H25A 3.1945 no .
C24 H25A 3.1945 no 2_555
C24 H25B 2.6616 no .
C24 H25B 2.6616 no 2_555
C24 H25C 2.6616 no .
C24 H25C 2.6616 no 2_555
C25 H25A 2.4567 no 2_555
C25 H25B 3.0945 no 2_555
C25 H25C 3.0944 no 2_555
H2 H8A 2.3863 no .
H2 H8B 3.4527 no .
H2 H9A 2.8123 no .
H2 H9B 2.3328 no .
H2 H10A 2.2792 no .
H2 H10B 2.8179 no .
H2 H11A 3.4988 no .
H2 H11B 2.4320 no .
H2 H20A 2.8801 no 7_555
H2 H20C 2.9187 no 7_555
H3 H4 2.3514 no .
H3 H19A 3.5103 no .
H3 H19B 2.5123 no .
H3 H19C 2.1813 no .
H4 H5 2.3127 no .
H5 H7 2.3292 no .
H7 H8A 2.5741 no .
H7 H8B 2.2407 no .
H8A H9A 2.8733 no .
H8A H9B 2.3466 no .
H8A H16 3.3740 no 7_555
H8A H20C 2.9003 no 7_555
H8B H9A 2.3519 no .
H8B H9B 2.4014 no .
H9A H10A 3.1158 no .
H9A H10B 2.6288 no .
H9B H10A 2.4836 no .
H9B H10B 2.9068 no .
H9B H20C 3.4418 no 7_555
H10A H11A 2.3980 no .
H10A H11B 2.3624 no .
H10A H20A 3.2956 no 7_555
H10B H11A 2.3654 no .
H10B H11B 2.8767 no .
H11A H12 2.1684 no .
H11A H19B 2.7241 no 7_555
H11B H12 2.9265 no .
H11B H19A 3.2370 no 7_555
H11B H19B 2.6894 no 7_555
H11B H20A 3.2922 no 7_555
H11B H21 3.4873 no 7_555
H12 H14 2.4589 no .
H14 H15 2.3211 no .
H15 H16 2.3428 no .
H16 H20A 3.4843 no .
H16 H20B 2.2673 no .
H16 H20C 2.3330 no .
H16 H22C 3.1353 no .
H19A H20A 2.9517 no .
H19A H21 3.4946 no .
H19A H23B 3.1033 no .
H20A H23B 2.9884 no .
H20B H21 3.4054 no .
H20B H22C 3.5174 no .
H20B H23A 3.3915 no .
H20B H23B 2.3720 no .
H21 H22B 3.5713 no .
H21 H22C 3.5710 no .
H21 H23A 3.4932 no .
H21 H23B 2.5935 no .
H21 H23C 2.6213 no .
H22A H23A 2.0909 no .
H22A H23B 3.1683 no .
H22A H23C 3.1398 no .
H22B H23A 3.1375 no .
H22B H23C 3.4866 no .
H22C H23A 3.1658 no .
H22C H23B 3.5723 no .
H25A H25A 2.0613 no 2_555
H25A H25B 3.1265 no 2_555
H25A H25C 3.1264 no 2_555
H25B H25C 3.4997 no 2_555
O1 H20A 3.3281 no 4_555
O1 H20B 3.5242 no 4_555
O1 H20C 3.3324 no 4_555
O3 H9B 3.5695 no 6_545
O3 H20A 3.3689 no 4_555
O3 H20C 3.0979 no 4_555
O5 H20B 2.7058 no 4_555
O5 H23A 2.9798 no 4_555
O5 H23B 3.0085 no 4_555
O5 H25B 3.5469 no .
O6 H14 2.9342 no 2_554
O6 H15 2.8380 no 2_554
O6 H25C 3.0837 no 2_555
O7 H15 2.6656 no 2_554
O7 H16 3.3045 no 4_555
O7 H22A 2.9537 no 3_555
O7 H22A 2.9373 no 4_555
O7 H22B 3.0207 no 3_555
O7 H22C 3.3155 no 4_555
O7 H23A 3.4724 no 4_555
O7 H25A 3.1271 no .
O7 H25A 2.7813 no 2_555
O7 H25C 3.2078 no 2_555
O9 H3 3.0093 no 5_455
O9 H3 3.2914 no 6_555
O9 H4 3.5547 no 7_556
O9 H5 2.6783 no 7_556
O9 H9B 3.4909 no .
O9 H10A 3.2594 no 2_555
O9 H10B 3.1994 no 2_555
O9 H19A 3.4128 no 6_555
O9 H19B 3.0957 no 6_555
O9 H19C 2.8430 no 5_455
O9 H19C 2.4276 no 6_555
N3 H14 3.3668 no 2_554
N4 H15 3.0994 no 2_554
N4 H20B 3.5324 no 4_555
N4 H23A 3.4846 no 4_555
N4 H25A 3.4888 no .
N4 H25A 3.4221 no 2_555
N4 H25B 3.5141 no .
N4 H25C 3.4008 no 2_555
N5 H16 3.1551 no 4_555
N5 H20C 3.3602 no 4_555
N6 H9A 3.2871 no .
N6 H9A 3.2871 no 2_555
C1 H20A 2.9039 no 4_555
C1 H20C 3.4196 no 4_555
C2 H20A 2.9605 no 4_555
C2 H20C 3.3557 no 4_555
C3 H4 3.3404 no 3_656
C3 H10A 3.2066 no 6_545
C3 H11A 3.4809 no 8_555
C3 H19B 3.3475 no 2_655
C3 H20A 3.4693 no 4_555
C4 H4 3.0861 no 3_656
C4 H10A 3.4795 no 8_555
C4 H11A 2.8692 no 8_555
C4 H19A 3.2803 no 4_555
C4 H19B 3.4683 no 2_655
C4 H19B 3.2671 no 4_555
C5 H10B 3.5832 no 8_555
C5 H11A 3.5175 no 8_555
C5 H19A 2.8123 no 4_555
C5 H19B 3.3634 no 4_555
C6 H19A 3.2153 no 4_555
C6 H20A 3.3062 no 4_555
C8 H8B 3.4560 no 7_556
C8 H23C 3.0213 no 6_555
C9 H19C 3.4410 no 6_555
C9 H25B 3.0427 no .
C10 H4 3.1288 no 8_454
C11 H4 3.1793 no 8_454
C12 H12 3.4587 no 2_554
C12 H14 3.0365 no 2_554
C13 H14 3.4638 no 2_554
C14 H14 3.4591 no 2_554
C15 H25C 3.3940 no 1_554
C16 H23C 3.1876 no 4_554
C19 H3 3.5437 no 2_655
C19 H5 3.2824 no 4_554
C19 H9B 3.1770 no 6_545
C20 H21 3.4407 no 4_554
C20 H23C 3.4302 no 4_554
C21 H16 3.3997 no 4_555
C21 H20C 3.0329 no 4_555
C22 H16 3.5123 no 4_555
C22 H22A 3.4328 no 2_554
C22 H22C 3.2868 no 2_554
C22 H25A 3.0440 no 4_554
C23 H8A 3.1554 no 6_545
C23 H8B 3.5547 no 6_545
C23 H16 3.4024 no 4_555
C23 H20C 3.2888 no 4_555
C23 H25A 3.3430 no 4_554
C23 H25B 3.3749 no 4_554
C24 H5 3.3122 no 7_556
C24 H5 3.3122 no 8_454
C24 H9A 3.4575 no .
C24 H9A 3.4575 no 2_555
C24 H9B 3.5110 no .
C24 H9B 3.5110 no 2_555
C24 H10B 3.4109 no .
C24 H10B 3.4109 no 2_555
C24 H19C 3.1385 no 5_455
C24 H19C 3.1385 no 6_555
C25 H5 3.4826 no 7_556
C25 H7 3.4900 no 7_556
C25 H9A 3.0556 no .
C25 H22A 3.0124 no 4_555
C25 H23A 2.8252 no 4_555
H3 O9 3.0093 no 5_545
H3 O9 3.2914 no 6_545
H3 C19 3.5437 no 2_655
H3 H3 3.1528 no 2_655
H3 H4 3.0111 no 3_656
H3 H10A 2.8940 no 6_545
H3 H11A 3.5858 no 8_555
H3 H19B 2.7265 no 2_655
H3 H19C 3.5201 no 2_655
H4 O9 3.5547 no 7_556
H4 C3 3.3404 no 3_656
H4 C4 3.0861 no 3_656
H4 C10 3.1288 no 8_555
H4 C11 3.1793 no 8_555
H4 H3 3.0111 no 3_656
H4 H4 2.5244 no 3_656
H4 H10A 2.6661 no 8_555
H4 H10B 3.1291 no 8_555
H4 H11A 2.5037 no 8_555
H4 H11B 3.5565 no 8_555
H4 H19A 3.5680 no 4_555
H4 H19B 2.9629 no 2_655
H4 H19B 3.1416 no 4_555
H5 O9 2.6783 no 7_556
H5 C19 3.2824 no 4_555
H5 C24 3.3122 no 7_556
H5 C25 3.4826 no 7_556
H5 H10B 3.0769 no 8_555
H5 H19A 2.8010 no 4_555
H5 H19B 3.2941 no 4_555
H5 H19C 3.2228 no 4_555
H5 H25B 3.4712 no 7_556
H5 H25C 2.8314 no 7_556
H7 C25 3.4900 no 7_556
H7 H8B 3.4473 no 7_556
H7 H19A 3.4625 no 4_555
H7 H25B 3.0152 no 7_556
H7 H25C 3.0486 no 7_556
H8A C23 3.1554 no 6_555
H8A H23A 3.3292 no 6_555
H8A H23B 3.5658 no 6_555
H8A H23C 2.2692 no 6_555
H8B C8 3.4560 no 7_556
H8B C23 3.5547 no 6_555
H8B H7 3.4473 no 7_556
H8B H8B 2.4666 no 7_556
H8B H23A 3.5170 no 6_555
H8B H23C 2.9586 no 6_555
H8B H25B 3.4993 no .
H9A N6 3.2871 no .
H9A C24 3.4575 no .
H9A C25 3.0556 no .
H9A H23A 3.4348 no 4_555
H9A H25A 3.5063 no .
H9A H25B 2.2137 no .
H9B O3 3.5695 no 6_555
H9B O9 3.4909 no .
H9B C19 3.1770 no 6_555
H9B C24 3.5110 no .
H9B H19A 3.2274 no 6_555
H9B H19C 2.4703 no 6_555
H9B H23C 3.4441 no 6_555
H9B H25B 3.0939 no .
H10A O9 3.2594 no 2_555
H10A C3 3.2066 no 6_555
H10A C4 3.4795 no 8_454
H10A H3 2.8940 no 6_555
H10A H4 2.6661 no 8_454
H10A H19C 3.1548 no 6_555
H10B O9 3.1994 no 2_555
H10B C5 3.5832 no 8_454
H10B C24 3.4109 no .
H10B H4 3.1291 no 8_454
H10B H5 3.0769 no 8_454
H10B H14 3.4342 no 2_554
H10B H25C 3.1738 no 2_555
H11A C3 3.4809 no 8_454
H11A C4 2.8692 no 8_454
H11A C5 3.5175 no 8_454
H11A H3 3.5858 no 8_454
H11A H4 2.5037 no 8_454
H11A H12 3.3939 no 2_554
H11A H14 3.5330 no 2_554
H11B H4 3.5565 no 8_454
H12 C12 3.4587 no 2_554
H12 H11A 3.3939 no 2_554
H12 H12 2.7750 no 2_554
H12 H14 3.0496 no 2_554
H14 O6 2.9342 no 2_554
H14 N3 3.3668 no 2_554
H14 C12 3.0365 no 2_554
H14 C13 3.4638 no 2_554
H14 C14 3.4591 no 2_554
H14 H10B 3.4342 no 2_554
H14 H11A 3.5330 no 2_554
H14 H12 3.0496 no 2_554
H14 H14 3.1735 no 2_554
H14 H25C 3.5094 no 1_554
H15 O6 2.8380 no 2_554
H15 O7 2.6656 no 2_554
H15 N4 3.0994 no 2_554
H15 H22A 3.5740 no 4_554
H15 H22B 3.0776 no 2_554
H15 H22B 3.2367 no 4_554
H15 H25A 3.4746 no 1_554
H15 H25C 3.0884 no 1_554
H16 O7 3.3045 no 4_554
H16 N5 3.1551 no 4_554
H16 C21 3.3997 no 4_554
H16 C22 3.5123 no 4_554
H16 C23 3.4024 no 4_554
H16 H22B 3.0408 no 4_554
H16 H23C 2.8608 no 4_554
H19A O9 3.4128 no 6_545
H19A C4 3.2803 no 4_554
H19A C5 2.8123 no 4_554
H19A C6 3.2153 no 4_554
H19A H4 3.5680 no 4_554
H19A H5 2.8010 no 4_554
H19A H7 3.4625 no 4_554
H19A H9B 3.2274 no 6_545
H19B O9 3.0957 no 6_545
H19B C3 3.3475 no 2_655
H19B C4 3.4683 no 2_655
H19B C4 3.2671 no 4_554
H19B C5 3.3634 no 4_554
H19B H3 2.7265 no 2_655
H19B H4 2.9629 no 2_655
H19B H4 3.1416 no 4_554
H19B H5 3.2941 no 4_554
H19C O9 2.8430 no 5_545
H19C O9 2.4276 no 6_545
H19C C9 3.4410 no 6_545
H19C C24 3.1385 no 5_545
H19C H3 3.5201 no 2_655
H19C H5 3.2228 no 4_554
H19C H9B 2.4703 no 6_545
H19C H10A 3.1548 no 6_545
H20A O1 3.3281 no 4_554
H20A O3 3.3689 no 4_554
H20A C1 2.9039 no 4_554
H20A C2 2.9605 no 4_554
H20A C3 3.4693 no 4_554
H20A C6 3.3062 no 4_554
H20B O1 3.5242 no 4_554
H20B O5 2.7058 no 4_554
H20B N4 3.5324 no 4_554
H20B H21 3.5346 no 4_554
H20C O1 3.3324 no 4_554
H20C O3 3.0979 no 4_554
H20C N5 3.3602 no 4_554
H20C C1 3.4196 no 4_554
H20C C2 3.3557 no 4_554
H20C C21 3.0329 no 4_554
H20C C23 3.2888 no 4_554
H20C H21 2.6432 no 4_554
H20C H23C 2.5154 no 4_554
H21 C20 3.4407 no 4_555
H21 H20B 3.5346 no 4_555
H21 H20C 2.6432 no 4_555
H22A O7 2.9537 no 3_555
H22A O7 2.9373 no 4_554
H22A C22 3.4328 no 2_554
H22A C25 3.0124 no 4_554
H22A H15 3.5740 no 4_555
H22A H22A 2.9096 no 2_554
H22A H22C 3.2216 no 2_554
H22A H25A 3.1998 no 3_555
H22A H25A 2.0911 no 4_554
H22A H25B 3.2706 no 4_554
H22A H25C 3.4159 no 4_554
H22B O7 3.0207 no 3_555
H22B H15 3.0776 no 2_554
H22B H15 3.2367 no 4_555
H22B H16 3.0408 no 4_555
H22B H22C 3.2803 no 2_554
H22B H25A 3.3981 no 4_554
H22C O7 3.3155 no 4_554
H22C C22 3.2868 no 2_554
H22C H22A 3.2216 no 2_554
H22C H22B 3.2803 no 2_554
H22C H22C 2.8246 no 2_554
H23A O5 2.9798 no 4_554
H23A O7 3.4724 no 4_554
H23A N4 3.4846 no 4_554
H23A C25 2.8252 no 4_554
H23A H8A 3.3292 no 6_545
H23A H8B 3.5170 no 6_545
H23A H9A 3.4348 no 4_554
H23A H25A 2.4440 no 4_554
H23A H25B 2.4298 no 4_554
H23A H25C 3.2244 no 4_554
H23B O5 3.0085 no 4_554
H23B H8A 3.5658 no 6_545
H23C C8 3.0213 no 6_545
H23C C16 3.1876 no 4_555
H23C C20 3.4302 no 4_555
H23C H8A 2.2692 no 6_545
H23C H8B 2.9586 no 6_545
H23C H9B 3.4441 no 6_545
H23C H16 2.8608 no 4_555
H23C H20C 2.5154 no 4_555
H25A O7 3.1271 no .
H25A O7 2.7813 no 2_555
H25A N4 3.4888 no .
H25A N4 3.4221 no 2_555
H25A C22 3.0440 no 4_555
H25A C23 3.3430 no 4_555
H25A H9A 3.5063 no .
H25A H15 3.4746 no 1_556
H25A H22A 3.1998 no 3_555
H25A H22A 2.0911 no 4_555
H25A H22B 3.3981 no 4_555
H25A H23A 2.4440 no 4_555
H25B O5 3.5469 no .
H25B N4 3.5141 no .
H25B C9 3.0427 no .
H25B C23 3.3749 no 4_555
H25B H5 3.4712 no 7_556
H25B H7 3.0152 no 7_556
H25B H8B 3.4993 no .
H25B H9A 2.2137 no .
H25B H9B 3.0939 no .
H25B H22A 3.2706 no 4_555
H25B H23A 2.4298 no 4_555
H25C O6 3.0837 no 2_555
H25C O7 3.2078 no 2_555
H25C N4 3.4008 no 2_555
H25C C15 3.3940 no 1_556
H25C H5 2.8314 no 7_556
H25C H7 3.0486 no 7_556
H25C H10B 3.1738 no 2_555
H25C H14 3.5094 no 1_556
H25C H15 3.0884 no 1_556
H25C H22A 3.4159 no 4_555
H25C H23A 3.2244 no 4_555
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_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O4 7_555 2.972(3) 1.000 1.974 175.8 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
O1 Ce1 O2 Ce1 -93.76(7) no . . 7_555
O1 Ce1 O2 C18 113.21(10) no . . .
O2 Ce1 O1 C1 124.7(2) no . . .
O1 Ce1 O2 Ce1 91.47(7) no . 7_555 7_555
O1 Ce1 O2 C18 -56.16(15) no . 7_555 7_555
O2 Ce1 O1 C1 53.5(2) no 7_555 . .
O1 Ce1 O5 N4 -144.16(11) no . . .
O5 Ce1 O1 C1 -91.0(2) no . . .
O1 Ce1 O6 N4 16.61(13) no . . .
O6 Ce1 O1 C1 -111.9(2) no . . .
O1 Ce1 O8 C21 -10.16(16) no . . .
O8 Ce1 O1 C1 -161.6(3) no . . .
O1 Ce1 N1 C7 12.15(17) no . . .
O1 Ce1 N1 C8 -174.19(16) no . . .
N1 Ce1 O1 C1 -19.3(2) no . . .
O1 Ce1 N2 C9 -36.73(17) no . . .
O1 Ce1 N2 C10 -166.57(11) no . . .
N2 Ce1 O1 C1 -17.6(3) no . . .
O1 Ce1 N3 C11 -148.57(15) no . . .
O1 Ce1 N3 C12 36.3(3) no . . .
N3 Ce1 O1 C1 128.7(2) no . . .
O2 Ce1 O2 Ce1 -0.00(6) no . 7_555 7_555
O2 Ce1 O2 C18 -147.63(15) no . 7_555 7_555
O2 Ce1 O2 Ce1 0.00(5) no 7_555 . 7_555
O2 Ce1 O2 C18 -153.04(11) no 7_555 . .
O2 Ce1 O5 N4 -66.04(15) no . . .
O5 Ce1 O2 Ce1 -167.04(7) no . . 7_555
O5 Ce1 O2 C18 39.92(15) no . . .
O2 Ce1 O6 N4 128.01(9) no . . .
O6 Ce1 O2 Ce1 139.19(6) no . . 7_555
O6 Ce1 O2 C18 -13.85(12) no . . .
O2 Ce1 O8 C21 86.90(17) no . . .
O8 Ce1 O2 Ce1 -167.74(7) no . . 7_555
O8 Ce1 O2 C18 39.22(9) no . . .
O2 Ce1 N1 C7 -55.7(2) no . . .
O2 Ce1 N1 C8 117.97(14) no . . .
N1 Ce1 O2 Ce1 -33.57(12) no . . 7_555
N1 Ce1 O2 C18 173.39(9) no . . .
O2 Ce1 N2 C9 -170.42(9) no . . .
O2 Ce1 N2 C10 59.75(16) no . . .
N2 Ce1 O2 Ce1 54.81(9) no . . 7_555
N2 Ce1 O2 C18 -98.22(10) no . . .
O2 Ce1 N3 C11 -144.25(16) no . . .
O2 Ce1 N3 C12 40.65(17) no . . .
N3 Ce1 O2 Ce1 87.75(7) no . . 7_555
N3 Ce1 O2 C18 -65.29(10) no . . .
O2 Ce1 O5 N4 135.17(9) no 7_555 . .
O5 Ce1 O2 Ce1 166.82(8) no . 7_555 7_555
O5 Ce1 O2 C18 19.2(2) no . 7_555 7_555
O2 Ce1 O6 N4 -139.45(9) no 7_555 . .
O6 Ce1 O2 Ce1 -108.92(10) no . 7_555 7_555
O6 Ce1 O2 C18 103.45(14) no . 7_555 7_555
O2 Ce1 O8 C21 66.94(19) no 7_555 . .
O8 Ce1 O2 Ce1 20.42(11) no . 7_555 7_555
O8 Ce1 O2 C18 -127.21(13) no . 7_555 7_555
O2 Ce1 N1 C7 -88.36(18) no 7_555 . .
O2 Ce1 N1 C8 85.31(13) no 7_555 . .
N1 Ce1 O2 Ce1 158.80(8) no . 7_555 7_555
N1 Ce1 O2 C18 11.17(14) no . 7_555 7_555
O2 Ce1 N2 C9 -116.64(11) no 7_555 . .
O2 Ce1 N2 C10 113.52(14) no 7_555 . .
N2 Ce1 O2 Ce1 -133.86(7) no . 7_555 7_555
N2 Ce1 O2 C18 78.51(15) no . 7_555 7_555
O2 Ce1 N3 C11 -71.01(14) no 7_555 . .
O2 Ce1 N3 C12 113.89(19) no 7_555 . .
N3 Ce1 O2 Ce1 -68.62(7) no . 7_555 7_555
N3 Ce1 O2 C18 143.75(15) no . 7_555 7_555
O5 Ce1 O6 N4 -11.48(8) no . . .
O6 Ce1 O5 N4 11.49(8) no . . .
O5 Ce1 O8 C21 -92.65(17) no . . .
O8 Ce1 O5 N4 -65.31(10) no . . .
O5 Ce1 N1 C7 96.67(18) no . . .
O5 Ce1 N1 C8 -89.66(14) no . . .
N1 Ce1 O5 N4 143.51(12) no . . .
O5 Ce1 N2 C9 33.04(11) no . . .
O5 Ce1 N2 C10 -96.79(14) no . . .
N2 Ce1 O5 N4 79.57(11) no . . .
O5 Ce1 N3 C11 76.07(14) no . . .
O5 Ce1 N3 C12 -99.03(19) no . . .
N3 Ce1 O5 N4 21.36(13) no . . .
O6 Ce1 O8 C21 -144.61(18) no . . .
O8 Ce1 O6 N4 70.38(10) no . . .
O6 Ce1 N1 C7 130.94(18) no . . .
O6 Ce1 N1 C8 -55.39(14) no . . .
N1 Ce1 O6 N4 -56.69(11) no . . .
O6 Ce1 N2 C9 79.30(12) no . . .
O6 Ce1 N2 C10 -50.54(13) no . . .
N2 Ce1 O6 N4 -114.29(11) no . . .
O6 Ce1 N3 C11 83.82(15) no . . .
O6 Ce1 N3 C12 -91.28(18) no . . .
N3 Ce1 O6 N4 177.84(12) no . . .
O8 Ce1 N1 C7 61.6(2) no . . .
O8 Ce1 N1 C8 -124.75(12) no . . .
N1 Ce1 O8 C21 -57.4(2) no . . .
O8 Ce1 N2 C9 85.63(12) no . . .
O8 Ce1 N2 C10 -44.20(19) no . . .
N2 Ce1 O8 C21 -151.20(14) no . . .
O8 Ce1 N3 C11 145.31(14) no . . .
O8 Ce1 N3 C12 -29.79(19) no . . .
N3 Ce1 O8 C21 150.66(17) no . . .
N1 Ce1 N2 C9 -34.92(10) no . . .
N1 Ce1 N2 C10 -164.76(17) no . . .
N2 Ce1 N1 C7 -166.5(2) no . . .
N2 Ce1 N1 C8 7.21(12) no . . .
N1 Ce1 N3 C11 -7.17(19) no . . .
N1 Ce1 N3 C12 177.73(15) no . . .
N3 Ce1 N1 C7 -154.45(16) no . . .
N3 Ce1 N1 C8 19.22(18) no . . .
N2 Ce1 N3 C11 4.93(13) no . . .
N2 Ce1 N3 C12 -170.2(2) no . . .
N3 Ce1 N2 C9 155.70(14) no . . .
N3 Ce1 N2 C10 25.87(12) no . . .
Ce1 O1 C1 C2 -164.48(19) no . . .
Ce1 O1 C1 C6 16.1(5) no . . .
Ce1 O2 C18 C13 67.0(2) no . . .
Ce1 O2 C18 C17 -112.3(2) no . . .
Ce1 O2 C18 C13 -79.3(3) no 7_555 . .
Ce1 O2 C18 C17 101.4(2) no 7_555 . .
C19 O3 C2 C1 165.4(2) no . . .
C19 O3 C2 C3 -14.7(4) no . . .
C20 O4 C17 C16 2.8(4) no . . .
C20 O4 C17 C18 -178.2(2) no . . .
Ce1 O5 N4 O6 -20.7(2) no . . .
Ce1 O5 N4 O7 159.44(19) no . . .
Ce1 O6 N4 O5 20.2(2) no . . .
Ce1 O6 N4 O7 -159.9(2) no . . .
Ce1 O8 C21 N5 176.59(15) no . . .
O9 O9 C24 O9 0.0(3) no 2_555 . 2_555
O9 O9 C24 N6 -180.0(5) no 2_555 . .
C24 O9 O9 C24 0.0 no . 2_555 .
Ce1 N1 C7 C6 -5.9(4) no . . .
Ce1 N1 C8 C9 20.5(3) no . . .
C7 N1 C8 C9 -164.9(2) no . . .
C8 N1 C7 C6 -179.6(3) no . . .
Ce1 N2 C9 C8 60.74(19) no . . .
Ce1 N2 C10 C11 -53.4(2) no . . .
C9 N2 C10 C11 -179.99(18) no . . .
C10 N2 C9 C8 -170.25(18) no . . .
Ce1 N3 C11 C10 -33.5(2) no . . .
Ce1 N3 C12 C13 -6.9(4) no . . .
C11 N3 C12 C13 178.1(2) no . . .
C12 N3 C11 C10 141.9(2) no . . .
C22 N5 C21 O8 0.0(5) no . . .
C23 N5 C21 O8 -176.9(3) no . . .
C25 N6 C24 O9 -28.7(2) no . . .
C25 N6 C24 O9 151.3(2) no . . 2_555
C25 N6 C24 O9 151.3(2) no 2_555 . .
C25 N6 C24 O9 -28.7(2) no 2_555 . 2_555
O1 C1 C2 O3 -3.4(4) no . . .
O1 C1 C2 C3 176.7(2) no . . .
O1 C1 C6 C5 -176.6(2) no . . .
O1 C1 C6 C7 3.4(4) no . . .
C2 C1 C6 C5 4.0(4) no . . .
C2 C1 C6 C7 -176.1(2) no . . .
C6 C1 C2 O3 176.1(2) no . . .
C6 C1 C2 C3 -3.8(4) no . . .
O3 C2 C3 C4 -178.5(3) no . . .
C1 C2 C3 C4 1.4(5) no . . .
C2 C3 C4 C5 1.0(5) no . . .
C3 C4 C5 C6 -0.8(5) no . . .
C4 C5 C6 C1 -1.8(5) no . . .
C4 C5 C6 C7 178.3(3) no . . .
C1 C6 C7 N1 -5.6(5) no . . .
C5 C6 C7 N1 174.3(3) no . . .
N1 C8 C9 N2 -54.5(3) no . . .
N2 C10 C11 N3 56.4(2) no . . .
N3 C12 C13 C14 152.7(3) no . . .
N3 C12 C13 C18 -26.7(4) no . . .
C12 C13 C14 C15 -175.5(2) no . . .
C12 C13 C18 O2 -5.4(4) no . . .
C12 C13 C18 C17 173.9(2) no . . .
C14 C13 C18 O2 175.3(3) no . . .
C14 C13 C18 C17 -5.5(4) no . . .
C18 C13 C14 C15 3.9(4) no . . .
C13 C14 C15 C16 0.2(5) no . . .
C14 C15 C16 C17 -2.6(5) no . . .
C15 C16 C17 O4 179.7(3) no . . .
C15 C16 C17 C18 0.8(5) no . . .
O4 C17 C18 O2 3.5(4) no . . .
O4 C17 C18 C13 -175.8(2) no . . .
C16 C17 C18 O2 -177.5(3) no . . .
C16 C17 C18 C13 3.2(4) no . . .
