#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/94/2229408.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_2229408
loop_
_publ_author_name
'Aghabozorg, Hossein'
'Omidvar, Sara'
'Mirzaei, Masoud'
'Notash, Behrouz'
_publ_section_title
;
 catena-Poly[4,4'-bipyridinium
 [[tetraaqua(pyridine-2,6-dicarboxylato-κ³O²,N,O⁶)cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ⁴O²:O^2'^,N,O⁶-[(pyridine-2,6-dicarboxylato-κ³O²,N,O⁶)cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ⁴O²,N,O⁶:O^6'^]
 pentahydrate]
;
_journal_coeditor_code           HY2405
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m335
_journal_page_last               m336
_journal_paper_doi               10.1107/S1600536811004995
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C10 H10 N2) [Ce2 (C7 H3 N O4)4 (H2 O)4], 5H2 O'
_chemical_formula_moiety
'C10 H10 N2 2+, C28 H20 Ce2 N4 O20 2-, 5(H2 O)'
_chemical_formula_sum            'C38 H40 Ce2 N6 O25'
_chemical_formula_weight         1261
_chemical_name_systematic
;
catena-Poly[4,4'-bipyridinium
[[tetraaqua(pyridine-2,6-dicarboxylato-κ³O²,N,O⁶)
cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ⁴O²:O^2'^,
N,O⁶-[(pyridine-2,6-dicarboxylato-κ³O²,N,
O⁶)cerate(III)]-μ-pyridine-2,6-dicarboxylato-κ⁴O²,
N,O⁶:O^6'^] pentahydrate]
;
_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                99.95(3)
_cell_angle_beta                 99.87(3)
_cell_angle_gamma                104.58(3)
_cell_formula_units_Z            2
_cell_length_a                   13.010(3)
_cell_length_b                   13.453(3)
_cell_length_c                   13.586(3)
_cell_measurement_reflns_used    11857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.48
_cell_volume                     2208.3(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25469
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.959
_refine_diff_density_min         -2.009
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11857
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0448
_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)+(0.0640P)²+5.1288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                10379
_reflns_number_total             11857
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2405.cif
_cod_data_source_block           I
_cod_database_code               2229408
_cod_database_fobs_code          2229408
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
O O23 0.6037(3) 0.5090(3) 0.9068(4) 0.0387(9) Uani d D 1 . .
Ce Ce1 0.003047(16) 0.783224(16) 0.218322(15) 0.01548(7) Uani d . 1 . .
Ce Ce2 0.503761(15) 0.888641(16) 0.188431(15) 0.01464(7) Uani d . 1 . .
O O1 0.2143(3) 1.0504(3) 0.1004(3) 0.0322(8) Uani d . 1 . .
O O2 0.1494(2) 0.9110(2) 0.1619(2) 0.0218(6) Uani d . 1 . .
O O3 -0.3036(2) 0.8972(3) 0.2097(2) 0.0224(6) Uani d . 1 . .
O O4 -0.1754(2) 0.8143(2) 0.2351(2) 0.0209(6) Uani d . 1 . .
O O5 -0.1869(3) 0.5884(3) -0.1116(2) 0.0318(7) Uani d . 1 . .
O O6 -0.1349(2) 0.6945(3) 0.0453(2) 0.0231(6) Uani d . 1 . .
O O7 0.3383(2) 0.7579(2) 0.2004(2) 0.0219(6) Uani d . 1 . .
O O8 0.1860(2) 0.7463(2) 0.2582(2) 0.0206(6) Uani d . 1 . .
O O9 -0.1245(4) 0.4852(3) 0.3346(3) 0.0468(11) Uani d . 1 . .
O O10 -0.0903(3) 0.6100(2) 0.2430(2) 0.0258(6) Uani d . 1 . .
O O11 0.1350(3) 1.0213(2) 0.5401(2) 0.0252(6) Uani d . 1 . .
O O12 0.0911(2) 0.9458(2) 0.3715(2) 0.0220(6) Uani d . 1 . .
O O13 0.6021(3) 0.9301(3) 0.5394(2) 0.0246(6) Uani d . 1 . .
O O14 0.5409(2) 0.8720(2) 0.3707(2) 0.0214(6) Uani d . 1 . .
O O15 0.6315(3) 1.2353(2) 0.1697(2) 0.0267(7) Uani d . 1 . .
O O16 0.5796(2) 1.0588(2) 0.1370(2) 0.0188(5) Uani d . 1 . .
O O17 0.3761(3) 0.9864(3) 0.2614(2) 0.0236(6) Uani d . 1 . .
O O18 0.3581(2) 0.9170(3) 0.0496(2) 0.0231(6) Uani d D 1 . .
O O19 0.5152(3) 0.8104(3) 0.0138(2) 0.0307(8) Uani d D 1 . .
O O20 0.5305(3) 0.7001(3) 0.1861(3) 0.0252(6) Uani d . 1 . .
O O21 0.6923(3) 0.7702(3) 0.9590(3) 0.0336(8) Uani d D 1 . .
O O22 0.6705(3) 0.5749(3) 0.1273(4) 0.0424(9) Uani d D 1 . .
O O24 0.5617(4) 0.4218(3) 0.2152(3) 0.0414(9) Uani d . 1 . .
O O25 0.4130(5) 0.2170(5) 0.2555(4) 0.0704(15) Uani d D 1 . .
N N1 -0.0380(3) 0.9504(3) 0.1641(2) 0.0166(6) Uani d . 1 . .
N N2 0.0640(3) 0.6775(3) 0.0686(3) 0.0176(6) Uani d . 1 . .
N N3 0.0062(3) 0.7581(3) 0.4076(3) 0.0168(6) Uani d . 1 . .
N N4 0.6135(3) 1.0587(3) 0.3339(2) 0.0175(6) Uani d . 1 . .
N N5 0.4495(3) 0.6883(3) 0.4101(3) 0.0284(8) Uani d D 1 . .
N N6 0.2235(3) 0.1985(3) 0.5090(3) 0.0248(7) Uani d D 1 . .
C C1 0.1421(3) 0.9929(3) 0.1318(3) 0.0187(7) Uani d . 1 . .
C C2 0.0364(3) 1.0209(3) 0.1351(3) 0.0175(7) Uani d . 1 . .
C C3 0.0183(3) 1.1118(4) 0.1106(3) 0.0241(8) Uani d . 1 . .
H H3 0.0721 1.1607 0.0926 0.029 Uiso calc R 1 . .
C C4 -0.0831(4) 1.1277(4) 0.1137(4) 0.0257(9) Uani d . 1 . .
H H4 -0.0986 1.1868 0.0957 0.031 Uiso calc R 1 . .
C C5 -0.1604(3) 1.0556(3) 0.1437(3) 0.0224(8) Uani d . 1 . .
H H5 -0.2280 1.0655 0.1471 0.027 Uiso calc R 1 . .
C C6 -0.1341(3) 0.9675(3) 0.1689(3) 0.0159(7) Uani d . 1 . .
C C7 -0.2116(3) 0.8863(3) 0.2073(3) 0.0171(7) Uani d . 1 . .
C C8 -0.1185(3) 0.6374(3) -0.0315(3) 0.0202(8) Uani d . 1 . .
C C9 -0.0023(3) 0.6335(3) -0.0242(3) 0.0183(7) Uani d . 1 . .
C C10 0.0355(3) 0.5935(4) -0.1072(3) 0.0232(8) Uani d . 1 . .
H H10 -0.0128 0.5599 -0.1698 0.028 Uiso calc R 1 . .
C C11 0.1463(4) 0.6042(4) -0.0960(4) 0.0258(9) Uani d . 1 . .
H H11 0.1739 0.5810 -0.1517 0.031 Uiso calc R 1 . .
C C12 0.2147(3) 0.6503(3) 0.0002(3) 0.0222(8) Uani d . 1 . .
H H12 0.2892 0.6583 0.0105 0.027 Uiso calc R 1 . .
C C13 0.1700(3) 0.6841(3) 0.0808(3) 0.0184(7) Uani d . 1 . .
C C14 0.2363(3) 0.7337(3) 0.1887(3) 0.0186(7) Uani d . 1 . .
C C15 -0.0873(4) 0.5764(3) 0.3261(3) 0.0269(9) Uani d . 1 . .
C C16 -0.0324(3) 0.6614(3) 0.4231(3) 0.0201(8) Uani d . 1 . .
C C17 -0.0270(4) 0.6413(3) 0.5207(3) 0.0235(8) Uani d . 1 . .
H H17 -0.0523 0.5730 0.5293 0.028 Uiso calc R 1 . .
C C18 0.0169(4) 0.7257(4) 0.6047(3) 0.0265(9) Uani d . 1 . .
H H18 0.0215 0.7147 0.6709 0.032 Uiso calc R 1 . .
C C19 0.0540(4) 0.8269(4) 0.5891(3) 0.0239(8) Uani d . 1 . .
H H19 0.0817 0.8850 0.6442 0.029 Uiso calc R 1 . .
C C20 0.0486(3) 0.8388(3) 0.4890(3) 0.0187(7) Uani d . 1 . .
C C21 0.0944(3) 0.9433(3) 0.4635(3) 0.0182(7) Uani d . 1 . .
C C22 0.5907(3) 0.9444(3) 0.4513(3) 0.0170(7) Uani d . 1 . .
C C23 0.6353(3) 1.0531(3) 0.4325(3) 0.0167(7) Uani d . 1 . .
C C24 0.6926(3) 1.1406(3) 0.5114(3) 0.0210(8) Uani d . 1 . .
H H24 0.7049 1.1351 0.5795 0.025 Uiso calc R 1 . .
C C25 0.7310(3) 1.2366(4) 0.4853(3) 0.0231(8) Uani d . 1 . .
H H25 0.7712 1.2961 0.5360 0.028 Uiso calc R 1 . .
C C26 0.7091(3) 1.2435(3) 0.3829(3) 0.0218(8) Uani d . 1 . .
H H26 0.7342 1.3069 0.3641 0.026 Uiso calc R 1 . .
C C27 0.6485(3) 1.1525(3) 0.3101(3) 0.0178(7) Uani d . 1 . .
C C28 0.6175(3) 1.1501(3) 0.1968(3) 0.0193(7) Uani d . 1 . .
C C29 0.3327(4) 0.5148(4) 0.3526(4) 0.0292(9) Uani d . 1 . .
H H29 0.2852 0.4613 0.2995 0.035 Uiso calc R 1 . .
C C30 0.3824(4) 0.6105(4) 0.3339(4) 0.0301(10) Uani d . 1 . .
H H30 0.3691 0.6211 0.2676 0.036 Uiso calc R 1 . .
C C31 0.4700(3) 0.6775(4) 0.5069(4) 0.0251(9) Uani d . 1 . .
H H31 0.5158 0.7336 0.5586 0.030 Uiso calc R 1 . .
C C32 0.4232(4) 0.5828(3) 0.5297(3) 0.0245(8) Uani d . 1 . .
H H32 0.4375 0.5750 0.5969 0.029 Uiso calc R 1 . .
C C33 0.3541(3) 0.4985(3) 0.4518(3) 0.0214(8) Uani d . 1 . .
C C34 0.3074(3) 0.3929(3) 0.4717(3) 0.0223(8) Uani d . 1 . .
C C35 0.3043(3) 0.3822(3) 0.5715(3) 0.0237(8) Uani d . 1 . .
H H35 0.3303 0.4405 0.6264 0.028 Uiso calc R 1 . .
C C36 0.2614(3) 0.2823(4) 0.5865(4) 0.0254(9) Uani d . 1 . .
H H36 0.2592 0.2738 0.6527 0.030 Uiso calc R 1 . .
C C37 0.2270(4) 0.2074(4) 0.4136(4) 0.0285(9) Uani d . 1 . .
H H37 0.2010 0.1472 0.3606 0.034 Uiso calc R 1 . .
C C38 0.2682(4) 0.3035(4) 0.3914(3) 0.0272(9) Uani d . 1 . .
H H38 0.2699 0.3087 0.3243 0.033 Uiso calc R 1 . .
H H5A 0.476(4) 0.743(3) 0.394(4) 0.031(15) Uiso d D 1 . .
H H6A 0.193(6) 0.137(4) 0.522(6) 0.07(3) Uiso d D 1 . .
H H17A 0.311(6) 0.965(5) 0.236(5) 0.040(17) Uiso d . 1 . .
H H18A 0.333(6) 0.971(4) 0.070(5) 0.06(2) Uiso d D 1 . .
H H19A 0.468(6) 0.804(8) -0.037(5) 0.10(3) Uiso d D 1 . .
H H20A 0.592(6) 0.694(6) 0.176(5) 0.05(2) Uiso d . 1 . .
H H21A 0.731(5) 0.826(4) 0.941(5) 0.039(17) Uiso d D 1 . .
H H22A 0.741(7) 0.583(6) 0.130(6) 0.07(2) Uiso d . 1 . .
H H23A 0.660(8) 0.526(9) 0.895(9) 0.11(4) Uiso d D 1 . .
H H24A 0.577(12) 0.362(12) 0.206(11) 0.167 Uiso d . 1 . .
H H25A 0.414(11) 0.255(9) 0.205(8) 0.167 Uiso d D 1 . .
H H17B 0.378(6) 0.998(6) 0.324(6) 0.06(2) Uiso d . 1 . .
H H18B 0.385(5) 0.928(5) -0.005(4) 0.048(19) Uiso d D 1 . .
H H19B 0.575(7) 0.795(7) 0.002(6) 0.08(3) Uiso d . 1 . .
H H20B 0.483(8) 0.654(8) 0.163(7) 0.09(3) Uiso d . 1 . .
H H21B 0.743(8) 0.739(7) 0.985(7) 0.08(3) Uiso d . 1 . .
H H22B 0.633(9) 0.566(10) 0.068(5) 0.14(5) Uiso d D 1 . .
H H23B 0.560(9) 0.532(11) 0.898(12) 0.17(7) Uiso d D 1 . .
H H24B 0.609(17) 0.464(17) 0.184(16) 0.260 Uiso d . 1 . .
H H25B 0.365(13) 0.152(7) 0.243(12) 0.260 Uiso d 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'
Ce Ce -0.2486 2.6331 '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
H23A O23 H23B . . 129(10) ?
O10 Ce1 O4 . . 81.20(11) ?
O10 Ce1 O8 . . 90.78(11) ?
O4 Ce1 O8 . . 162.20(9) ?
O10 Ce1 O2 . . 154.12(11) ?
O4 Ce1 O2 . . 123.00(9) ?
O8 Ce1 O2 . . 68.38(9) ?
O10 Ce1 O6 . . 76.37(10) ?
O4 Ce1 O6 . . 72.21(10) ?
O8 Ce1 O6 . . 121.45(10) ?
O2 Ce1 O6 . . 100.91(10) ?
O10 Ce1 O12 . . 121.94(10) ?
O4 Ce1 O12 . . 86.20(10) ?
O8 Ce1 O12 . . 84.62(10) ?
O2 Ce1 O12 . . 72.93(10) ?
O6 Ce1 O12 . . 149.70(10) ?
O10 Ce1 N2 . . 85.60(11) ?
O4 Ce1 N2 . . 132.60(10) ?
O8 Ce1 N2 . . 61.78(10) ?
O2 Ce1 N2 . . 71.26(10) ?
O6 Ce1 N2 . . 60.45(10) ?
O12 Ce1 N2 . . 137.74(10) ?
O10 Ce1 N1 . . 141.05(11) ?
O4 Ce1 N1 . . 62.18(10) ?
O8 Ce1 N1 . . 128.08(10) ?
O2 Ce1 N1 . . 60.93(10) ?
O6 Ce1 N1 . . 79.99(10) ?
O12 Ce1 N1 . . 71.06(10) ?
N2 Ce1 N1 . . 108.86(10) ?
O10 Ce1 N3 . . 61.35(11) ?
O4 Ce1 N3 . . 81.32(10) ?
O8 Ce1 N3 . . 80.89(10) ?
O2 Ce1 N3 . . 126.17(10) ?
O6 Ce1 N3 . . 132.92(10) ?
O12 Ce1 N3 . . 60.77(10) ?
N2 Ce1 N3 . . 129.88(10) ?
N1 Ce1 N3 . . 120.63(10) ?
O3 Ce2 O7 1_655 . 134.99(10) ?
O3 Ce2 O19 1_655 . 77.20(11) ?
O7 Ce2 O19 . . 98.81(12) ?
O3 Ce2 O14 1_655 . 81.51(10) ?
O7 Ce2 O14 . . 75.82(10) ?
O19 Ce2 O14 . . 143.15(11) ?
O3 Ce2 O16 1_655 . 78.67(10) ?
O7 Ce2 O16 . . 146.02(9) ?
O19 Ce2 O16 . . 82.61(12) ?
O14 Ce2 O16 . . 122.17(10) ?
O3 Ce2 O18 1_655 . 135.63(10) ?
O7 Ce2 O18 . . 78.75(10) ?
O19 Ce2 O18 . . 68.25(11) ?
O14 Ce2 O18 . . 142.09(10) ?
O16 Ce2 O18 . . 70.25(10) ?
O3 Ce2 O17 1_655 . 141.35(11) ?
O7 Ce2 O17 . . 70.97(11) ?
O19 Ce2 O17 . . 134.26(10) ?
O14 Ce2 O17 . . 79.25(10) ?
O16 Ce2 O17 . . 83.74(10) ?
O18 Ce2 O17 . . 66.04(10) ?
O3 Ce2 O20 1_655 . 69.27(11) ?
O7 Ce2 O20 . . 67.13(11) ?
O19 Ce2 O20 . . 71.40(12) ?
O14 Ce2 O20 . . 73.06(11) ?
O16 Ce2 O20 . . 142.18(10) ?
O18 Ce2 O20 . . 121.16(11) ?
O17 Ce2 O20 . . 134.03(11) ?
O3 Ce2 N4 1_655 . 73.33(11) ?
O7 Ce2 N4 . . 124.35(11) ?
O19 Ce2 N4 . . 136.81(12) ?
O14 Ce2 N4 . . 61.05(10) ?
O16 Ce2 N4 . . 61.28(10) ?
O18 Ce2 N4 . . 114.97(11) ?
O17 Ce2 N4 . . 68.03(10) ?
O20 Ce2 N4 . . 123.80(11) ?
C1 O2 Ce1 . . 127.0(2) ?
C7 O3 Ce2 . 1_455 169.2(3) ?
C7 O4 Ce1 . . 126.6(2) ?
C8 O6 Ce1 . . 126.4(2) ?
C14 O7 Ce2 . . 146.2(3) ?
C14 O8 Ce1 . . 119.8(2) ?
C15 O10 Ce1 . . 129.0(3) ?
C21 O12 Ce1 . . 124.5(3) ?
C22 O14 Ce2 . . 128.3(2) ?
C28 O16 Ce2 . . 126.0(2) ?
Ce2 O17 H17A . . 119(5) ?
Ce2 O17 H17B . . 120(5) ?
H17A O17 H17B . . 102(7) ?
H18B O18 Ce2 . . 110(4) ?
H18B O18 H18A . . 107(6) ?
Ce2 O18 H18A . . 115(5) ?
Ce2 O18 H18B . . 110(4) ?
H18A O18 H18B . . 107(6) ?
Ce2 O19 H19A . . 122(7) ?
Ce2 O19 H19B . . 121(5) ?
H19A O19 H19B . . 116(8) ?
Ce2 O20 H20A . . 116(5) ?
Ce2 O20 H20B . . 119(8) ?
H20A O20 H20B . . 115(9) ?
H21A O21 H21B . . 105(7) ?
H22A O22 H22B . . 114(10) ?
H24A O24 H24B . . 104(10) ?
H25A O25 H25B . . 120(7) ?
C6 N1 C2 . . 118.9(3) ?
C6 N1 Ce1 . . 119.4(2) ?
C2 N1 Ce1 . . 121.7(2) ?
C13 N2 C9 . . 118.9(4) ?
C13 N2 Ce1 . . 117.7(3) ?
C9 N2 Ce1 . . 122.4(3) ?
C20 N3 C16 . . 118.6(3) ?
C20 N3 Ce1 . . 121.9(3) ?
C16 N3 Ce1 . . 119.5(3) ?
C23 N4 C27 . . 118.7(4) ?
C23 N4 Ce2 . . 120.8(3) ?
C27 N4 Ce2 . . 120.5(2) ?
C30 N5 C31 . . 122.0(4) ?
C30 N5 H5A . . 116(4) ?
C31 N5 H5A . . 122(4) ?
C36 N6 C37 . . 120.9(4) ?
C36 N6 H6A . . 118(5) ?
C37 N6 H6A . . 121(5) ?
O1 C1 O2 . . 124.6(4) ?
O1 C1 C2 . . 119.4(4) ?
O2 C1 C2 . . 116.1(3) ?
N1 C2 C3 . . 122.6(4) ?
N1 C2 C1 . . 114.3(3) ?
C3 C2 C1 . . 123.1(3) ?
C2 C3 C4 . . 118.0(4) ?
C2 C3 H3 . . 121.0 ?
C4 C3 H3 . . 121.0 ?
C5 C4 C3 . . 119.9(4) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 118.1(4) ?
C4 C5 H5 . . 121.0 ?
C6 C5 H5 . . 121.0 ?
N1 C6 C5 . . 122.5(4) ?
N1 C6 C7 . . 115.5(3) ?
C5 C6 C7 . . 122.0(3) ?
O3 C7 O4 . . 126.2(4) ?
O3 C7 C6 . . 117.6(3) ?
O4 C7 C6 . . 116.1(3) ?
O5 C8 O6 . . 126.4(4) ?
O5 C8 C9 . . 118.1(4) ?
O6 C8 C9 . . 115.5(3) ?
N2 C9 C10 . . 121.9(4) ?
N2 C9 C8 . . 114.6(4) ?
C10 C9 C8 . . 123.4(4) ?
C9 C10 C11 . . 119.4(4) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C12 C11 C10 . . 118.4(4) ?
C12 C11 H11 . . 120.8 ?
C10 C11 H11 . . 120.8 ?
C13 C12 C11 . . 118.8(4) ?
C13 C12 H12 . . 120.6 ?
C11 C12 H12 . . 120.6 ?
N2 C13 C12 . . 122.5(4) ?
N2 C13 C14 . . 114.3(4) ?
C12 C13 C14 . . 123.2(3) ?
O8 C14 O7 . . 125.8(4) ?
O8 C14 C13 . . 117.7(3) ?
O7 C14 C13 . . 116.4(4) ?
O9 C15 O10 . . 127.5(4) ?
O9 C15 C16 . . 118.2(4) ?
O10 C15 C16 . . 114.3(4) ?
N3 C16 C17 . . 122.6(4) ?
N3 C16 C15 . . 114.7(3) ?
C17 C16 C15 . . 122.7(4) ?
C18 C17 C16 . . 118.4(4) ?
C18 C17 H17 . . 120.8 ?
C16 C17 H17 . . 120.8 ?
C17 C18 C19 . . 119.3(4) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
C20 C19 C18 . . 118.2(4) ?
C20 C19 H19 . . 120.9 ?
C18 C19 H19 . . 120.9 ?
N3 C20 C19 . . 122.9(4) ?
N3 C20 C21 . . 114.4(3) ?
C19 C20 C21 . . 122.7(4) ?
O12 C21 O11 . . 126.3(4) ?
O12 C21 C20 . . 118.4(4) ?
O11 C21 C20 . . 115.3(3) ?
O13 C22 O14 . . 124.2(4) ?
O13 C22 C23 . . 120.6(4) ?
O14 C22 C23 . . 115.2(3) ?
N4 C23 C24 . . 122.7(4) ?
N4 C23 C22 . . 114.5(3) ?
C24 C23 C22 . . 122.8(3) ?
C25 C24 C23 . . 117.9(4) ?
C25 C24 H24 . . 121.0 ?
C23 C24 H24 . . 121.0 ?
C24 C25 C26 . . 120.0(4) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C27 C26 C25 . . 117.8(4) ?
C27 C26 H26 . . 121.1 ?
C25 C26 H26 . . 121.1 ?
N4 C27 C26 . . 122.9(4) ?
N4 C27 C28 . . 114.2(3) ?
C26 C27 C28 . . 122.9(4) ?
O15 C28 O16 . . 125.6(4) ?
O15 C28 C27 . . 118.5(4) ?
O16 C28 C27 . . 115.9(3) ?
C30 C29 C33 . . 119.6(5) ?
C30 C29 H29 . . 120.2 ?
C33 C29 H29 . . 120.2 ?
N5 C30 C29 . . 120.6(4) ?
N5 C30 H30 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
N5 C31 C32 . . 119.7(4) ?
N5 C31 H31 . . 120.1 ?
C32 C31 H31 . . 120.1 ?
C31 C32 C33 . . 120.1(4) ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C29 C33 C32 . . 117.9(4) ?
C29 C33 C34 . . 120.1(4) ?
C32 C33 C34 . . 121.9(4) ?
C38 C34 C35 . . 119.3(4) ?
C38 C34 C33 . . 120.6(4) ?
C35 C34 C33 . . 120.2(4) ?
C36 C35 C34 . . 118.2(4) ?
C36 C35 H35 . . 120.9 ?
C34 C35 H35 . . 120.9 ?
N6 C36 C35 . . 121.6(4) ?
N6 C36 H36 . . 119.2 ?
C35 C36 H36 . . 119.2 ?
N6 C37 C38 . . 121.5(5) ?
N6 C37 H37 . . 119.3 ?
C38 C37 H37 . . 119.3 ?
C37 C38 C34 . . 118.6(4) ?
C37 C38 H38 . . 120.7 ?
C34 C38 H38 . . 120.7 ?
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
O23 H23A . 0.76(10) ?
O23 H23B . 0.71(9) ?
Ce1 O10 . 2.450(3) ?
Ce1 O4 . 2.500(3) ?
Ce1 O8 . 2.540(3) ?
Ce1 O2 . 2.545(3) ?
Ce1 O6 . 2.584(3) ?
Ce1 O12 . 2.603(3) ?
Ce1 N2 . 2.629(4) ?
Ce1 N1 . 2.631(3) ?
Ce1 N3 . 2.646(3) ?
Ce2 O3 1_655 2.444(3) ?
Ce2 O7 . 2.464(3) ?
Ce2 O19 . 2.469(3) ?
Ce2 O14 . 2.501(3) ?
Ce2 O16 . 2.520(3) ?
Ce2 O18 . 2.585(3) ?
Ce2 O17 . 2.585(3) ?
Ce2 O20 . 2.641(3) ?
Ce2 N4 . 2.646(4) ?
O1 C1 . 1.244(5) ?
O2 C1 . 1.259(5) ?
O3 C7 . 1.247(5) ?
O3 Ce2 1_455 2.444(3) ?
O4 C7 . 1.265(5) ?
O5 C8 . 1.239(5) ?
O6 C8 . 1.267(5) ?
O7 C14 . 1.258(5) ?
O8 C14 . 1.250(5) ?
O9 C15 . 1.233(5) ?
O10 C15 . 1.285(5) ?
O11 C21 . 1.273(5) ?
O12 C21 . 1.250(5) ?
O13 C22 . 1.236(5) ?
O14 C22 . 1.279(5) ?
O15 C28 . 1.243(5) ?
O16 C28 . 1.275(5) ?
O17 H17A . 0.82(7) ?
O17 H17B . 0.83(8) ?
O18 H18B . 0.90(4) ?
O18 H18A . 0.88(4) ?
O18 H18B . 0.90(4) ?
O19 H19A . 0.82(4) ?
O19 H19B . 0.88(9) ?
O20 H20A . 0.85(8) ?
O20 H20B . 0.73(10) ?
O21 H21A . 0.89(4) ?
O21 H21B . 0.93(9) ?
O22 H22A . 0.89(8) ?
O22 H22B . 0.84(4) ?
O24 H24A . 0.87(15) ?
O24 H24B . 0.9(2) ?
O25 H25A . 0.92(11) ?
O25 H25B . 0.91(10) ?
N1 C6 . 1.338(5) ?
N1 C2 . 1.338(5) ?
N2 C13 . 1.339(5) ?
N2 C9 . 1.339(5) ?
N3 C20 . 1.334(5) ?
N3 C16 . 1.338(5) ?
N4 C23 . 1.340(5) ?
N4 C27 . 1.345(5) ?
N5 C30 . 1.336(7) ?
N5 C31 . 1.337(6) ?
N5 H5A . 0.82(3) ?
N6 C36 . 1.325(6) ?
N6 C37 . 1.330(6) ?
N6 H6A . 0.88(4) ?
C1 C2 . 1.520(5) ?
C2 C3 . 1.385(6) ?
C3 C4 . 1.396(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.393(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.519(5) ?
C8 C9 . 1.512(5) ?
C9 C10 . 1.384(6) ?
C10 C11 . 1.391(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.390(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.387(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.509(5) ?
C15 C16 . 1.517(6) ?
C16 C17 . 1.392(6) ?
C17 C18 . 1.385(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.392(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.389(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.507(5) ?
C22 C23 . 1.514(6) ?
C23 C24 . 1.393(6) ?
C24 C25 . 1.392(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.395(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.388(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.515(5) ?
C29 C30 . 1.374(6) ?
C29 C33 . 1.395(6) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.378(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.401(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.488(6) ?
C34 C38 . 1.394(6) ?
C34 C35 . 1.394(6) ?
C35 C36 . 1.384(6) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C38 . 1.375(6) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
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
_geom_hbond_publ_flag
N5 H5A O14 . 0.82(3) 1.83(4) 2.647(5) 175(6) yes
N6 H6A O11 1_545 0.88(4) 1.63(4) 2.514(5) 177(8) yes
O17 H17A O2 . 0.82(7) 2.05(7) 2.866(4) 175(6) yes
O17 H17B O13 2_676 0.83(8) 1.88(8) 2.681(4) 161(7) yes
O18 H18A O1 . 0.88(4) 2.15(5) 2.983(5) 157(7) yes
O18 H18B O16 2_675 0.90(4) 1.95(4) 2.837(4) 171(6) yes
O19 H19A O15 2_675 0.82(4) 1.93(4) 2.736(4) 167(10) yes
O19 H19B O21 1_554 0.88(9) 1.81(9) 2.689(5) 171(8) yes
O20 H20A O22 . 0.85(8) 2.17(8) 2.894(6) 142(7) yes
O20 H20B O23 2_666 0.73(10) 2.15(10) 2.847(5) 158(10) yes
O21 H21A O1 2_676 0.89(4) 1.86(4) 2.736(5) 169(6) yes
O21 H21B O6 1_656 0.93(9) 1.93(9) 2.851(5) 171(8) yes
O22 H22A O6 1_655 0.89(8) 2.49(8) 3.127(5) 128(6) yes
O22 H22A O10 1_655 0.89(8) 2.35(8) 3.116(5) 143(7) yes
O22 H22B O23 1_554 0.84(4) 2.12(7) 2.884(7) 150(6) yes
O23 H23A O5 1_656 0.76(10) 1.99(10) 2.736(6) 170(12) yes
O23 H23B O24 2_666 0.71(9) 2.30(11) 2.926(6) 149(16) yes
O24 H24A O15 1_545 0.87(15) 2.02(15) 2.882(5) 170(15) yes
O24 H24B O22 . 0.9(2) 1.9(2) 2.764(6) 161 yes
O25 H25A O24 . 0.92(11) 2.52(11) 3.137(7) 124(10) yes
O25 H25B O1 1_545 0.91(10) 2.43(12) 3.120(7) 133(12) yes
O25 H25B O17 1_545 0.91(10) 2.32(13) 3.034(7) 136(15) yes
C5 H5 O16 1_455 0.93 2.46 3.380(5) 170 yes
C11 H11 O9 2_565 0.93 2.40 3.193(6) 143 yes
C24 H24 O8 2_676 0.93 2.45 3.172(5) 135 yes
C29 H29 O5 2_565 0.93 2.54 3.350(6) 146 yes
C30 H30 O7 . 0.93 2.28 3.001(5) 134 yes
C31 H31 O25 2_666 0.93 2.45 3.225(8) 141 yes
C36 H36 O4 2_566 0.93 2.34 3.178(5) 150 yes
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
O10 Ce1 O2 C1 . . . . 151.7(3) ?
O4 Ce1 O2 C1 . . . . -5.3(4) ?
O8 Ce1 O2 C1 . . . . -169.9(4) ?
O6 Ce1 O2 C1 . . . . 70.4(3) ?
O12 Ce1 O2 C1 . . . . -78.9(3) ?
N2 Ce1 O2 C1 . . . . 123.9(3) ?
N1 Ce1 O2 C1 . . . . -1.5(3) ?
N3 Ce1 O2 C1 . . . . -109.9(3) ?
O10 Ce1 O4 C7 . . . . -161.8(3) ?
O8 Ce1 O4 C7 . . . . 134.1(3) ?
O2 Ce1 O4 C7 . . . . 8.2(3) ?
O6 Ce1 O4 C7 . . . . -83.4(3) ?
O12 Ce1 O4 C7 . . . . 75.0(3) ?
N2 Ce1 O4 C7 . . . . -86.2(3) ?
N1 Ce1 O4 C7 . . . . 4.5(3) ?
N3 Ce1 O4 C7 . . . . 136.0(3) ?
O10 Ce1 O6 C8 . . . . -89.2(3) ?
O4 Ce1 O6 C8 . . . . -174.1(3) ?
O8 Ce1 O6 C8 . . . . -6.7(4) ?
O2 Ce1 O6 C8 . . . . 64.5(3) ?
O12 Ce1 O6 C8 . . . . 139.2(3) ?
N2 Ce1 O6 C8 . . . . 3.5(3) ?
N1 Ce1 O6 C8 . . . . 122.0(3) ?
N3 Ce1 O6 C8 . . . . -115.1(3) ?
O3 Ce2 O7 C14 1_655 . . . -174.6(5) ?
O19 Ce2 O7 C14 . . . . -94.0(5) ?
O14 Ce2 O7 C14 . . . . 123.3(5) ?
O16 Ce2 O7 C14 . . . . -4.1(6) ?
O18 Ce2 O7 C14 . . . . -28.4(5) ?
O17 Ce2 O7 C14 . . . . 40.0(5) ?
O20 Ce2 O7 C14 . . . . -159.4(5) ?
N4 Ce2 O7 C14 . . . . 84.3(5) ?
O10 Ce1 O8 C14 . . . . 111.4(3) ?
O4 Ce1 O8 C14 . . . . 174.1(3) ?
O2 Ce1 O8 C14 . . . . -52.9(3) ?
O6 Ce1 O8 C14 . . . . 36.9(3) ?
O12 Ce1 O8 C14 . . . . -126.6(3) ?
N2 Ce1 O8 C14 . . . . 26.8(3) ?
N1 Ce1 O8 C14 . . . . -65.8(3) ?
N3 Ce1 O8 C14 . . . . 172.2(3) ?
O4 Ce1 O10 C15 . . . . -95.0(4) ?
O8 Ce1 O10 C15 . . . . 69.0(4) ?
O2 Ce1 O10 C15 . . . . 104.3(4) ?
O6 Ce1 O10 C15 . . . . -168.7(4) ?
O12 Ce1 O10 C15 . . . . -15.1(4) ?
N2 Ce1 O10 C15 . . . . 130.6(4) ?
N1 Ce1 O10 C15 . . . . -114.5(4) ?
N3 Ce1 O10 C15 . . . . -10.2(4) ?
O10 Ce1 O12 C21 . . . . 3.1(3) ?
O4 Ce1 O12 C21 . . . . 80.2(3) ?
O8 Ce1 O12 C21 . . . . -84.5(3) ?
O2 Ce1 O12 C21 . . . . -153.5(3) ?
O6 Ce1 O12 C21 . . . . 124.1(3) ?
N2 Ce1 O12 C21 . . . . -120.4(3) ?
N1 Ce1 O12 C21 . . . . 142.1(3) ?
N3 Ce1 O12 C21 . . . . -1.9(3) ?
O3 Ce2 O14 C22 1_655 . . . 76.6(3) ?
O7 Ce2 O14 C22 . . . . -142.6(3) ?
O19 Ce2 O14 C22 . . . . 131.7(3) ?
O16 Ce2 O14 C22 . . . . 5.8(4) ?
O18 Ce2 O14 C22 . . . . -93.3(3) ?
O17 Ce2 O14 C22 . . . . -69.7(3) ?
O20 Ce2 O14 C22 . . . . 147.4(3) ?
N4 Ce2 O14 C22 . . . . 1.0(3) ?
O3 Ce2 O16 C28 1_655 . . . -89.7(3) ?
O7 Ce2 O16 C28 . . . . 97.1(3) ?
O19 Ce2 O16 C28 . . . . -168.1(3) ?
O14 Ce2 O16 C28 . . . . -17.4(3) ?
O18 Ce2 O16 C28 . . . . 122.5(3) ?
O17 Ce2 O16 C28 . . . . 55.7(3) ?
O20 Ce2 O16 C28 . . . . -121.8(3) ?
N4 Ce2 O16 C28 . . . . -12.6(3) ?
O3 Ce2 O18 H18B 1_655 . . . 5(5) ?
O7 Ce2 O18 H18B . . . . -141(5) ?
O19 Ce2 O18 H18B . . . . -36(5) ?
O14 Ce2 O18 H18B . . . . 171(5) ?
O16 Ce2 O18 H18B . . . . 53(5) ?
O17 Ce2 O18 H18B . . . . 145(5) ?
O20 Ce2 O18 H18B . . . . -86(5) ?
N4 Ce2 O18 H18B . . . . 96(5) ?
O10 Ce1 N1 C6 . . . . 19.7(4) ?
O4 Ce1 N1 C6 . . . . -2.2(3) ?
O8 Ce1 N1 C6 . . . . -164.8(3) ?
O2 Ce1 N1 C6 . . . . -178.5(3) ?
O6 Ce1 N1 C6 . . . . 72.9(3) ?
O12 Ce1 N1 C6 . . . . -98.0(3) ?
N2 Ce1 N1 C6 . . . . 126.8(3) ?
N3 Ce1 N1 C6 . . . . -61.4(3) ?
O10 Ce1 N1 C2 . . . . -162.7(3) ?
O4 Ce1 N1 C2 . . . . 175.5(3) ?
O8 Ce1 N1 C2 . . . . 12.9(3) ?
O2 Ce1 N1 C2 . . . . -0.9(3) ?
O6 Ce1 N1 C2 . . . . -109.5(3) ?
O12 Ce1 N1 C2 . . . . 79.6(3) ?
N2 Ce1 N1 C2 . . . . -55.6(3) ?
N3 Ce1 N1 C2 . . . . 116.2(3) ?
O10 Ce1 N2 C13 . . . . -112.1(3) ?
O4 Ce1 N2 C13 . . . . 174.1(2) ?
O8 Ce1 N2 C13 . . . . -18.8(3) ?
O2 Ce1 N2 C13 . . . . 56.1(3) ?
O6 Ce1 N2 C13 . . . . 171.1(3) ?
O12 Ce1 N2 C13 . . . . 22.7(3) ?
N1 Ce1 N2 C13 . . . . 105.0(3) ?
N3 Ce1 N2 C13 . . . . -65.8(3) ?
O10 Ce1 N2 C9 . . . . 79.6(3) ?
O4 Ce1 N2 C9 . . . . 5.8(4) ?
O8 Ce1 N2 C9 . . . . 172.9(3) ?
O2 Ce1 N2 C9 . . . . -112.2(3) ?
O6 Ce1 N2 C9 . . . . 2.8(3) ?
O12 Ce1 N2 C9 . . . . -145.6(3) ?
N1 Ce1 N2 C9 . . . . -63.3(3) ?
N3 Ce1 N2 C9 . . . . 125.9(3) ?
O10 Ce1 N3 C20 . . . . -174.1(3) ?
O4 Ce1 N3 C20 . . . . -89.4(3) ?
O8 Ce1 N3 C20 . . . . 90.0(3) ?
O2 Ce1 N3 C20 . . . . 35.4(3) ?
O6 Ce1 N3 C20 . . . . -145.1(3) ?
O12 Ce1 N3 C20 . . . . 1.1(3) ?
N2 Ce1 N3 C20 . . . . 130.7(3) ?
N1 Ce1 N3 C20 . . . . -39.1(3) ?
O10 Ce1 N3 C16 . . . . 8.3(3) ?
O4 Ce1 N3 C16 . . . . 92.9(3) ?
O8 Ce1 N3 C16 . . . . -87.7(3) ?
O2 Ce1 N3 C16 . . . . -142.2(3) ?
O6 Ce1 N3 C16 . . . . 37.3(3) ?
O12 Ce1 N3 C16 . . . . -176.6(3) ?
N2 Ce1 N3 C16 . . . . -47.0(3) ?
N1 Ce1 N3 C16 . . . . 143.2(3) ?
O3 Ce2 N4 C23 1_655 . . . -89.2(3) ?
O7 Ce2 N4 C23 . . . . 44.4(3) ?
O19 Ce2 N4 C23 . . . . -138.1(3) ?
O14 Ce2 N4 C23 . . . . 0.2(3) ?
O16 Ce2 N4 C23 . . . . -175.2(3) ?
O18 Ce2 N4 C23 . . . . 137.7(3) ?
O17 Ce2 N4 C23 . . . . 89.8(3) ?
O20 Ce2 N4 C23 . . . . -39.4(3) ?
O3 Ce2 N4 C27 1_655 . . . 90.7(3) ?
O7 Ce2 N4 C27 . . . . -135.7(3) ?
O19 Ce2 N4 C27 . . . . 41.8(3) ?
O14 Ce2 N4 C27 . . . . -179.9(3) ?
O16 Ce2 N4 C27 . . . . 4.7(3) ?
O18 Ce2 N4 C27 . . . . -42.4(3) ?
O17 Ce2 N4 C27 . . . . -90.3(3) ?
O20 Ce2 N4 C27 . . . . 140.6(3) ?
Ce1 O2 C1 O1 . . . . -176.5(3) ?
Ce1 O2 C1 C2 . . . . 3.4(5) ?
C6 N1 C2 C3 . . . . 0.6(6) ?
Ce1 N1 C2 C3 . . . . -177.1(3) ?
C6 N1 C2 C1 . . . . -179.7(3) ?
Ce1 N1 C2 C1 . . . . 2.7(4) ?
O1 C1 C2 N1 . . . . 176.1(4) ?
O2 C1 C2 N1 . . . . -3.8(5) ?
O1 C1 C2 C3 . . . . -4.2(6) ?
O2 C1 C2 C3 . . . . 176.0(4) ?
N1 C2 C3 C4 . . . . -1.9(7) ?
C1 C2 C3 C4 . . . . 178.3(4) ?
C2 C3 C4 C5 . . . . 2.0(7) ?
C3 C4 C5 C6 . . . . -0.8(7) ?
C2 N1 C6 C5 . . . . 0.7(6) ?
Ce1 N1 C6 C5 . . . . 178.4(3) ?
C2 N1 C6 C7 . . . . -177.2(3) ?
Ce1 N1 C6 C7 . . . . 0.5(4) ?
C4 C5 C6 N1 . . . . -0.6(6) ?
C4 C5 C6 C7 . . . . 177.2(4) ?
Ce2 O3 C7 O4 1_455 . . . -69.7(16) ?
Ce2 O3 C7 C6 1_455 . . . 111.2(14) ?
Ce1 O4 C7 O3 . . . . 175.0(3) ?
Ce1 O4 C7 C6 . . . . -5.9(5) ?
N1 C6 C7 O3 . . . . -177.6(3) ?
C5 C6 C7 O3 . . . . 4.4(6) ?
N1 C6 C7 O4 . . . . 3.2(5) ?
C5 C6 C7 O4 . . . . -174.8(4) ?
Ce1 O6 C8 O5 . . . . 174.2(3) ?
Ce1 O6 C8 C9 . . . . -8.4(5) ?
C13 N2 C9 C10 . . . . 0.8(6) ?
Ce1 N2 C9 C10 . . . . 169.0(3) ?
C13 N2 C9 C8 . . . . -175.7(3) ?
Ce1 N2 C9 C8 . . . . -7.5(5) ?
O5 C8 C9 N2 . . . . -172.4(4) ?
O6 C8 C9 N2 . . . . 10.0(5) ?
O5 C8 C9 C10 . . . . 11.2(6) ?
O6 C8 C9 C10 . . . . -166.5(4) ?
N2 C9 C10 C11 . . . . -3.6(6) ?
C8 C9 C10 C11 . . . . 172.6(4) ?
C9 C10 C11 C12 . . . . 3.2(7) ?
C10 C11 C12 C13 . . . . -0.3(7) ?
C9 N2 C13 C12 . . . . 2.2(6) ?
Ce1 N2 C13 C12 . . . . -166.5(3) ?
C9 N2 C13 C14 . . . . -179.2(3) ?
Ce1 N2 C13 C14 . . . . 12.1(4) ?
C11 C12 C13 N2 . . . . -2.5(6) ?
C11 C12 C13 C14 . . . . 179.1(4) ?
Ce1 O8 C14 O7 . . . . 148.6(3) ?
Ce1 O8 C14 C13 . . . . -32.1(5) ?
Ce2 O7 C14 O8 . . . . -99.1(5) ?
Ce2 O7 C14 C13 . . . . 81.6(6) ?
N2 C13 C14 O8 . . . . 12.3(5) ?
C12 C13 C14 O8 . . . . -169.2(4) ?
N2 C13 C14 O7 . . . . -168.4(3) ?
C12 C13 C14 O7 . . . . 10.2(6) ?
Ce1 O10 C15 O9 . . . . -170.5(4) ?
Ce1 O10 C15 C16 . . . . 10.4(6) ?
C20 N3 C16 C17 . . . . -1.9(6) ?
Ce1 N3 C16 C17 . . . . 175.8(3) ?
C20 N3 C16 C15 . . . . 175.2(4) ?
Ce1 N3 C16 C15 . . . . -7.1(5) ?
O9 C15 C16 N3 . . . . 179.8(5) ?
O10 C15 C16 N3 . . . . -1.0(6) ?
O9 C15 C16 C17 . . . . -3.1(7) ?
O10 C15 C16 C17 . . . . 176.1(4) ?
N3 C16 C17 C18 . . . . 2.1(6) ?
C15 C16 C17 C18 . . . . -174.8(4) ?
C16 C17 C18 C19 . . . . 0.0(7) ?
C17 C18 C19 C20 . . . . -2.0(7) ?
C16 N3 C20 C19 . . . . -0.3(6) ?
Ce1 N3 C20 C19 . . . . -178.0(3) ?
C16 N3 C20 C21 . . . . 177.2(3) ?
Ce1 N3 C20 C21 . . . . -0.5(4) ?
C18 C19 C20 N3 . . . . 2.3(6) ?
C18 C19 C20 C21 . . . . -175.1(4) ?
Ce1 O12 C21 O11 . . . . -178.7(3) ?
Ce1 O12 C21 C20 . . . . 2.5(5) ?
N3 C20 C21 O12 . . . . -1.3(5) ?
C19 C20 C21 O12 . . . . 176.3(4) ?
N3 C20 C21 O11 . . . . 179.8(3) ?
C19 C20 C21 O11 . . . . -2.6(6) ?
Ce2 O14 C22 O13 . . . . 177.2(3) ?
Ce2 O14 C22 C23 . . . . -1.9(5) ?
C27 N4 C23 C24 . . . . 0.2(6) ?
Ce2 N4 C23 C24 . . . . -179.9(3) ?
C27 N4 C23 C22 . . . . 179.0(3) ?
Ce2 N4 C23 C22 . . . . -1.1(4) ?
O13 C22 C23 N4 . . . . -177.4(4) ?
O14 C22 C23 N4 . . . . 1.8(5) ?
O13 C22 C23 C24 . . . . 1.5(6) ?
O14 C22 C23 C24 . . . . -179.3(4) ?
N4 C23 C24 C25 . . . . -1.9(6) ?
C22 C23 C24 C25 . . . . 179.3(4) ?
C23 C24 C25 C26 . . . . 1.7(6) ?
C24 C25 C26 C27 . . . . 0.2(6) ?
C23 N4 C27 C26 . . . . 1.9(6) ?
Ce2 N4 C27 C26 . . . . -178.1(3) ?
C23 N4 C27 C28 . . . . -178.9(3) ?
Ce2 N4 C27 C28 . . . . 1.1(4) ?
C25 C26 C27 N4 . . . . -2.0(6) ?
C25 C26 C27 C28 . . . . 178.8(4) ?
Ce2 O16 C28 O15 . . . . -162.5(3) ?
Ce2 O16 C28 C27 . . . . 18.1(5) ?
N4 C27 C28 O15 . . . . 169.0(4) ?
C26 C27 C28 O15 . . . . -11.8(6) ?
N4 C27 C28 O16 . . . . -11.6(5) ?
C26 C27 C28 O16 . . . . 167.7(4) ?
C31 N5 C30 C29 . . . . -1.0(7) ?
C33 C29 C30 N5 . . . . -1.0(7) ?
C30 N5 C31 C32 . . . . 1.6(7) ?
N5 C31 C32 C33 . . . . -0.2(6) ?
C30 C29 C33 C32 . . . . 2.3(7) ?
C30 C29 C33 C34 . . . . -175.5(4) ?
C31 C32 C33 C29 . . . . -1.7(6) ?
C31 C32 C33 C34 . . . . 176.0(4) ?
C29 C33 C34 C38 . . . . 17.7(6) ?
C32 C33 C34 C38 . . . . -160.0(4) ?
C29 C33 C34 C35 . . . . -163.5(4) ?
C32 C33 C34 C35 . . . . 18.8(6) ?
C38 C34 C35 C36 . . . . -0.4(6) ?
C33 C34 C35 C36 . . . . -179.2(4) ?
C37 N6 C36 C35 . . . . 1.1(7) ?
C34 C35 C36 N6 . . . . -0.4(6) ?
C36 N6 C37 C38 . . . . -1.1(7) ?
N6 C37 C38 C34 . . . . 0.3(7) ?
C35 C34 C38 C37 . . . . 0.4(7) ?
C33 C34 C38 C37 . . . . 179.2(4) ?
