#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342167.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_4342167
loop_
_publ_author_name
'Castro, Goretti'
'Bastida, Rufina'
'Macías, Alejandro'
'Pérez-Lourido, Paulo'
'Platas-Iglesias, Carlos'
'Valencia, Laura'
_publ_section_title
;
 Lanthanide(III) Complexation with an Amide Derived Pyridinophane.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1671
_journal_page_last               1683
_journal_paper_doi               10.1021/ic502653r
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C27 H38 Ce1.5 N13.5 O19'
_chemical_formula_weight         1065.89
_chemical_name_systematic
;
 ?
;
_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                106.526(5)
_cell_angle_beta                 110.461(6)
_cell_angle_gamma                91.104(6)
_cell_formula_units_Z            2
_cell_length_a                   12.809(5)
_cell_length_b                   12.900(5)
_cell_length_c                   13.678(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2012.2(13)
_computing_cell_refinement       'BRUKER smart'
_computing_data_collection       'BRUKER smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 FOR Windows (Farrugia, 1997)'
_computing_publication_material
'Win GX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER CCD-1000 area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15262
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.6855
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1067
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7072
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+3.9817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                6238
_reflns_number_total             7072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502653r_si_002.cif
_cod_data_source_block           Ce-TPPTAM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342165--4342179.cif.
;
_cod_original_cell_volume        2012.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27 H38 Ce1.50 N13.50 O19'
_cod_database_code               4342167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.0000 1.0000 0.0000 0.03947(11) Uani 1 2 d S . .
Ce2 Ce 0.267869(18) 0.441656(18) 0.737541(17) 0.03297(9) Uani 1 1 d . . .
C1 C 0.4155(4) 0.7113(4) 0.8697(4) 0.0426(10) Uani 1 1 d . . .
C2 C 0.4957(4) 0.8013(4) 0.9072(4) 0.0584(13) Uani 1 1 d . . .
H2 H 0.4981 0.8614 0.9652 0.070 Uiso 1 1 calc R . .
C3 C 0.5723(5) 0.7999(5) 0.8568(5) 0.0677(16) Uani 1 1 d . . .
H3 H 0.6274 0.8592 0.8810 0.081 Uiso 1 1 calc R . .
C4 C 0.5669(5) 0.7119(5) 0.7720(5) 0.0636(14) Uani 1 1 d . . .
H4 H 0.6190 0.7097 0.7385 0.076 Uiso 1 1 calc R . .
C5 C 0.4824(4) 0.6245(4) 0.7353(4) 0.0500(11) Uani 1 1 d . . .
C6 C 0.4634(5) 0.5322(4) 0.6334(5) 0.0597(13) Uani 1 1 d . . .
H6A H 0.4053 0.5462 0.5723 0.072 Uiso 1 1 calc R . .
H6B H 0.5319 0.5287 0.6181 0.072 Uiso 1 1 calc R . .
C7 C 0.5289(5) 0.3920(5) 0.7149(5) 0.0665(15) Uani 1 1 d . . .
H7A H 0.5617 0.4504 0.7839 0.080 Uiso 1 1 calc R . .
H7B H 0.5847 0.3797 0.6813 0.080 Uiso 1 1 calc R . .
C8 C 0.4998(4) 0.2905(4) 0.7372(5) 0.0561(13) Uani 1 1 d . . .
C9 C 0.5750(5) 0.2159(6) 0.7564(6) 0.0791(19) Uani 1 1 d . . .
H9 H 0.6466 0.2281 0.7561 0.095 Uiso 1 1 calc R . .
C10 C 0.5428(6) 0.1237(6) 0.7760(6) 0.086(2) Uani 1 1 d . . .
H10 H 0.5935 0.0748 0.7924 0.104 Uiso 1 1 calc R . .
C11 C 0.4352(6) 0.1048(5) 0.7712(5) 0.0703(16) Uani 1 1 d . . .
H11 H 0.4116 0.0424 0.7830 0.084 Uiso 1 1 calc R . .
C12 C 0.3620(5) 0.1801(4) 0.7484(4) 0.0510(12) Uani 1 1 d . . .
C13 C 0.2404(4) 0.1589(4) 0.7291(4) 0.0523(12) Uani 1 1 d . . .
H13A H 0.1977 0.1322 0.6507 0.063 Uiso 1 1 calc R . .
H13B H 0.2299 0.1023 0.7600 0.063 Uiso 1 1 calc R . .
C14 C 0.2429(4) 0.2831(4) 0.8992(4) 0.0473(11) Uani 1 1 d . . .
H14A H 0.3243 0.2896 0.9246 0.057 Uiso 1 1 calc R . .
H14B H 0.2169 0.2238 0.9190 0.057 Uiso 1 1 calc R . .
C15 C 0.2086(4) 0.3872(4) 0.9544(4) 0.0418(10) Uani 1 1 d . . .
C16 C 0.1922(5) 0.4030(4) 1.0526(4) 0.0548(12) Uani 1 1 d . . .
H16 H 0.2020 0.3483 1.0858 0.066 Uiso 1 1 calc R . .
C17 C 0.1615(5) 0.4998(4) 1.0996(4) 0.0589(13) Uani 1 1 d . . .
H17 H 0.1508 0.5117 1.1655 0.071 Uiso 1 1 calc R . .
C18 C 0.1463(4) 0.5805(4) 1.0486(4) 0.0499(11) Uani 1 1 d . . .
H18 H 0.1258 0.6470 1.0796 0.060 Uiso 1 1 calc R . .
C19 C 0.1629(4) 0.5584(4) 0.9499(4) 0.0385(9) Uani 1 1 d . . .
C20 C 0.1366(4) 0.6371(4) 0.8841(4) 0.0416(10) Uani 1 1 d . . .
H20A H 0.0627 0.6128 0.8266 0.050 Uiso 1 1 calc R . .
H20B H 0.1348 0.7085 0.9316 0.050 Uiso 1 1 calc R . .
C21 C 0.3283(4) 0.7077(4) 0.9199(3) 0.0422(10) Uani 1 1 d . . .
H21A H 0.3543 0.6727 0.9765 0.051 Uiso 1 1 calc R . .
H21B H 0.3168 0.7814 0.9535 0.051 Uiso 1 1 calc R . .
C22 C 0.3843(6) 0.3424(5) 0.5308(5) 0.0714(17) Uani 1 1 d . . .
H22A H 0.4407 0.2948 0.5235 0.086 Uiso 1 1 calc R . .
H22B H 0.3702 0.3790 0.4754 0.086 Uiso 1 1 calc R . .
C23 C 0.2784(5) 0.2746(4) 0.5097(4) 0.0595(14) Uani 1 1 d . . .
C24 C 0.0719(4) 0.2353(4) 0.7377(5) 0.0618(14) Uani 1 1 d . . .
H24A H 0.0502 0.2281 0.7969 0.074 Uiso 1 1 calc R . .
H24B H 0.0473 0.1661 0.6793 0.074 Uiso 1 1 calc R . .
C25 C 0.0119(4) 0.3218(4) 0.6952(4) 0.0469(11) Uani 1 1 d . . .
C26 C 0.1764(4) 0.7064(3) 0.7520(4) 0.0405(10) Uani 1 1 d . . .
H26A H 0.1231 0.7524 0.7715 0.049 Uiso 1 1 calc R . .
H26B H 0.2378 0.7531 0.7539 0.049 Uiso 1 1 calc R . .
C27 C 0.1198(4) 0.6286(4) 0.6387(4) 0.0425(10) Uani 1 1 d . . .
N1 N 0.4096(3) 0.6237(3) 0.7853(3) 0.0421(8) Uani 1 1 d . . .
N2 N 0.4295(4) 0.4258(4) 0.6416(3) 0.0524(10) Uani 1 1 d . . .
N3 N 0.3953(3) 0.2743(3) 0.7361(3) 0.0463(9) Uani 1 1 d . . .
N4 N 0.1958(3) 0.2576(3) 0.7784(3) 0.0426(8) Uani 1 1 d . . .
N5 N 0.1962(3) 0.4649(3) 0.9051(3) 0.0352(7) Uani 1 1 d . . .
N6 N 0.2207(3) 0.6462(3) 0.8338(3) 0.0357(7) Uani 1 1 d . . .
N7 N 0.2572(6) 0.1750(4) 0.4397(5) 0.0928(19) Uani 1 1 d . . .
N8 N -0.0954(4) 0.3191(4) 0.6800(5) 0.0667(13) Uani 1 1 d . . .
N9 N 0.0318(4) 0.6580(4) 0.5718(4) 0.0675(13) Uani 1 1 d . . .
O1 O 0.2096(3) 0.3144(3) 0.5506(3) 0.0584(9) Uani 1 1 d . . .
O2 O 0.0619(3) 0.3920(3) 0.6733(3) 0.0497(8) Uani 1 1 d . . .
O3 O 0.1589(3) 0.5415(3) 0.6093(2) 0.0467(8) Uani 1 1 d . . .
N6N N 0.1230(3) 0.8932(3) 0.1748(4) 0.0509(10) Uani 1 1 d . . .
O16N O 0.1354(3) 0.9950(3) 0.1946(3) 0.0618(9) Uani 1 1 d . . .
O17N O 0.0558(3) 0.8362(3) 0.0814(3) 0.0574(9) Uani 1 1 d . . .
O18N O 0.1737(3) 0.8511(4) 0.2446(4) 0.0789(13) Uani 1 1 d . . .
N3N N 0.1146(4) 1.2177(3) 0.1745(4) 0.0505(10) Uani 1 1 d . . .
O9N O 0.1575(3) 1.1691(3) 0.1074(3) 0.0540(8) Uani 1 1 d . . .
O7N O 0.0205(3) 1.1755(3) 0.1647(3) 0.0566(9) Uani 1 1 d . . .
O8N O 0.1625(4) 1.3044(3) 0.2462(4) 0.0808(13) Uani 1 1 d . . .
N2N N -0.2020(4) 1.0154(3) 0.0739(4) 0.0502(10) Uani 1 1 d . . .
O6N O -0.1165(3) 0.9745(3) 0.1207(3) 0.0545(8) Uani 1 1 d . . .
O5N O -0.1992(3) 1.0523(3) -0.0012(3) 0.0567(9) Uani 1 1 d . . .
O4N O -0.2833(3) 1.0192(4) 0.1012(4) 0.0757(12) Uani 1 1 d . . .
N1N N 0.5000 0.5000 1.0000 0.093(2) Uiso 1 2 d S . .
O1N O 0.4415(7) 0.4734(7) 0.9116(7) 0.053(2) Uiso 0.50 1 d P . .
O2N O 0.4256(17) 0.5171(16) 1.0642(16) 0.185(7) Uiso 0.50 1 d P . .
O3N O 0.4152(8) 0.4784(7) 0.9306(8) 0.059(2) Uiso 0.50 1 d P . .
N4N N 0.6612(12) 0.1930(17) 0.4609(12) 0.41(3) Uiso 0.750(6) 1 d PD A 1
O11N O 0.6969(15) 0.2157(14) 0.4103(15) 0.241(7) Uiso 0.750(6) 1 d PD A 1
O10N O 0.6652(18) 0.122(2) 0.4834(18) 0.298(10) Uiso 0.750(6) 1 d PD A 1
O12N O 0.6194(16) 0.2562(17) 0.4872(16) 0.250(8) Uiso 0.750(6) 1 d PD A 1
N5N N 0.499(3) 0.107(2) 0.460(3) 0.148(14) Uiso 0.250(6) 1 d PD A 2
O15N O 0.449(2) 0.0488(19) 0.472(2) 0.115(8) Uiso 0.250(6) 1 d PD A 2
O13N O 0.497(2) 0.144(2) 0.400(2) 0.118(8) Uiso 0.250(6) 1 d PD A 2
O14N O 0.420(2) 0.064(3) 0.405(3) 0.137(11) Uiso 0.250(6) 1 d PD A 2
O1W O 0.0036(5) 1.0931(5) 0.3676(4) 0.1136(18) Uani 1 1 d . . .
O2W O 0.1996(6) 1.5094(5) 0.4071(5) 0.122(2) Uani 1 1 d . . .
O3W O -0.1214(8) 1.0645(8) 0.4938(8) 0.090(3) Uiso 0.50 1 d P . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O9N Ce1 O9N 180.0 2_575 .
O9N Ce1 O7N 131.74(11) 2_575 .
O9N Ce1 O7N 48.26(11) . .
O9N Ce1 O7N 48.26(11) 2_575 2_575
O9N Ce1 O7N 131.74(11) . 2_575
O7N Ce1 O7N 180.0 . 2_575
O9N Ce1 O16N 66.19(12) 2_575 2_575
O9N Ce1 O16N 113.81(12) . 2_575
O7N Ce1 O16N 115.09(12) . 2_575
O7N Ce1 O16N 64.91(12) 2_575 2_575
O9N Ce1 O16N 113.81(12) 2_575 .
O9N Ce1 O16N 66.19(12) . .
O7N Ce1 O16N 64.91(11) . .
O7N Ce1 O16N 115.09(12) 2_575 .
O16N Ce1 O16N 180.00(15) 2_575 .
O9N Ce1 O5N 68.35(11) 2_575 .
O9N Ce1 O5N 111.65(11) . .
O7N Ce1 O5N 68.85(11) . .
O7N Ce1 O5N 111.15(11) 2_575 .
O16N Ce1 O5N 67.58(12) 2_575 .
O16N Ce1 O5N 112.42(12) . .
O9N Ce1 O5N 111.65(11) 2_575 2_575
O9N Ce1 O5N 68.35(11) . 2_575
O7N Ce1 O5N 111.15(11) . 2_575
O7N Ce1 O5N 68.85(11) 2_575 2_575
O16N Ce1 O5N 112.42(12) 2_575 2_575
O16N Ce1 O5N 67.58(12) . 2_575
O5N Ce1 O5N 180.0 . 2_575
O9N Ce1 O17N 110.44(12) 2_575 2_575
O9N Ce1 O17N 69.56(12) . 2_575
O7N Ce1 O17N 72.22(12) . 2_575
O7N Ce1 O17N 107.78(12) 2_575 2_575
O16N Ce1 O17N 48.01(12) 2_575 2_575
O16N Ce1 O17N 131.99(12) . 2_575
O5N Ce1 O17N 68.24(11) . 2_575
O5N Ce1 O17N 111.76(11) 2_575 2_575
O9N Ce1 O17N 69.56(12) 2_575 .
O9N Ce1 O17N 110.44(12) . .
O7N Ce1 O17N 107.78(12) . .
O7N Ce1 O17N 72.22(12) 2_575 .
O16N Ce1 O17N 131.99(12) 2_575 .
O16N Ce1 O17N 48.01(12) . .
O5N Ce1 O17N 111.76(11) . .
O5N Ce1 O17N 68.24(11) 2_575 .
O17N Ce1 O17N 180.0 2_575 .
O9N Ce1 O6N 111.05(11) 2_575 2_575
O9N Ce1 O6N 68.95(11) . 2_575
O7N Ce1 O6N 113.74(11) . 2_575
O7N Ce1 O6N 66.26(11) 2_575 2_575
O16N Ce1 O6N 69.12(12) 2_575 2_575
O16N Ce1 O6N 110.88(12) . 2_575
O5N Ce1 O6N 131.96(11) . 2_575
O5N Ce1 O6N 48.04(11) 2_575 2_575
O17N Ce1 O6N 67.74(11) 2_575 2_575
O17N Ce1 O6N 112.26(11) . 2_575
O9N Ce1 O6N 68.95(11) 2_575 .
O9N Ce1 O6N 111.05(11) . .
O7N Ce1 O6N 66.26(11) . .
O7N Ce1 O6N 113.74(11) 2_575 .
O16N Ce1 O6N 110.88(12) 2_575 .
O16N Ce1 O6N 69.12(12) . .
O5N Ce1 O6N 48.04(11) . .
O5N Ce1 O6N 131.96(11) 2_575 .
O17N Ce1 O6N 112.26(11) 2_575 .
O17N Ce1 O6N 67.74(11) . .
O6N Ce1 O6N 180.0 2_575 .
O1 Ce2 O2 73.66(12) . .
O1 Ce2 O3 73.08(12) . .
O2 Ce2 O3 67.33(11) . .
O1 Ce2 O1N 133.8(2) . .
O2 Ce2 O1N 138.9(2) . .
O3 Ce2 O1N 140.4(2) . .
O1 Ce2 O3N 141.7(2) . .
O2 Ce2 O3N 128.5(2) . .
O3 Ce2 O3N 140.7(2) . .
O1N Ce2 O3N 11.0(3) . .
O1 Ce2 N5 134.33(12) . .
O2 Ce2 N5 67.61(11) . .
O3 Ce2 N5 111.22(11) . .
O1N Ce2 N5 72.7(2) . .
O3N Ce2 N5 61.8(2) . .
O1 Ce2 N1 116.60(12) . .
O2 Ce2 N1 136.28(11) . .
O3 Ce2 N1 75.35(11) . .
O1N Ce2 N1 66.5(2) . .
O3N Ce2 N1 71.5(2) . .
N5 Ce2 N1 108.04(11) . .
O1 Ce2 N3 70.17(12) . .
O2 Ce2 N3 116.85(12) . .
O3 Ce2 N3 139.22(11) . .
O1N Ce2 N3 65.4(2) . .
O3N Ce2 N3 71.6(2) . .
N5 Ce2 N3 106.92(11) . .
N1 Ce2 N3 106.15(12) . .
O1 Ce2 N6 135.92(11) . .
O2 Ce2 N6 83.32(11) . .
O3 Ce2 N6 63.39(10) . .
O1N Ce2 N6 87.5(2) . .
O3N Ce2 N6 81.7(2) . .
N5 Ce2 N6 62.25(10) . .
N1 Ce2 N6 59.47(11) . .
N3 Ce2 N6 152.92(11) . .
O1 Ce2 N2 64.48(13) . .
O2 Ce2 N2 136.56(12) . .
O3 Ce2 N2 89.19(12) . .
O1N Ce2 N2 82.1(2) . .
O3N Ce2 N2 93.1(2) . .
N5 Ce2 N2 154.76(12) . .
N1 Ce2 N2 61.59(12) . .
N3 Ce2 N2 59.32(13) . .
N6 Ce2 N2 119.27(12) . .
O1 Ce2 N4 82.03(12) . .
O2 Ce2 N4 63.68(11) . .
O3 Ce2 N4 129.46(11) . .
O1N Ce2 N4 87.7(2) . .
O3N Ce2 N4 82.8(2) . .
N5 Ce2 N4 59.80(11) . .
N1 Ce2 N4 154.15(11) . .
N3 Ce2 N4 61.48(12) . .
N6 Ce2 N4 120.51(11) . .
N2 Ce2 N4 118.63(12) . .
N1 C1 C2 121.9(5) . .
N1 C1 C21 116.6(4) . .
C2 C1 C21 121.5(4) . .
C3 C2 C1 118.6(5) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 121.3(5) . .
N1 C5 C6 116.9(4) . .
C4 C5 C6 121.6(5) . .
N2 C6 C5 112.9(4) . .
N2 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
N2 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N2 C7 C8 112.2(5) . .
N2 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
N2 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N3 C8 C9 121.4(6) . .
N3 C8 C7 116.1(4) . .
C9 C8 C7 122.4(5) . .
C10 C9 C8 119.6(6) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 119.2(6) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 119.1(6) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
N3 C12 C11 121.9(5) . .
N3 C12 C13 116.1(4) . .
C11 C12 C13 121.9(5) . .
N4 C13 C12 112.8(4) . .
N4 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
N4 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
N4 C14 C15 111.3(4) . .
N4 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
N4 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
N5 C15 C16 121.8(4) . .
N5 C15 C14 116.5(4) . .
C16 C15 C14 121.7(4) . .
C17 C16 C15 119.1(4) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C18 119.9(4) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 117.8(4) . .
C17 C18 H18 121.1 . .
C19 C18 H18 121.1 . .
N5 C19 C18 122.5(4) . .
N5 C19 C20 116.6(4) . .
C18 C19 C20 120.8(4) . .
N6 C20 C19 112.1(3) . .
N6 C20 H20A 109.2 . .
C19 C20 H20A 109.2 . .
N6 C20 H20B 109.2 . .
C19 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
N6 C21 C1 109.8(3) . .
N6 C21 H21A 109.7 . .
C1 C21 H21A 109.7 . .
N6 C21 H21B 109.7 . .
C1 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
N2 C22 C23 113.4(4) . .
N2 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
N2 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
O1 C23 N7 122.0(6) . .
O1 C23 C22 120.5(5) . .
N7 C23 C22 117.3(6) . .
N4 C24 C25 114.1(4) . .
N4 C24 H24A 108.7 . .
C25 C24 H24A 108.7 . .
N4 C24 H24B 108.7 . .
C25 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O2 C25 N8 121.8(5) . .
O2 C25 C24 121.4(4) . .
N8 C25 C24 116.8(5) . .
C27 C26 N6 110.8(3) . .
C27 C26 H26A 109.5 . .
N6 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
N6 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
O3 C27 N9 122.8(4) . .
O3 C27 C26 120.1(4) . .
N9 C27 C26 117.1(4) . .
C5 N1 C1 119.0(4) . .
C5 N1 Ce2 121.7(3) . .
C1 N1 Ce2 119.0(3) . .
C6 N2 C7 108.6(4) . .
C6 N2 C22 110.4(4) . .
C7 N2 C22 110.4(5) . .
C6 N2 Ce2 111.3(3) . .
C7 N2 Ce2 106.6(3) . .
C22 N2 Ce2 109.5(3) . .
C8 N3 C12 118.5(4) . .
C8 N3 Ce2 119.2(3) . .
C12 N3 Ce2 121.7(3) . .
C24 N4 C14 109.7(4) . .
C24 N4 C13 109.1(4) . .
C14 N4 C13 108.6(4) . .
C24 N4 Ce2 112.1(3) . .
C14 N4 Ce2 105.4(3) . .
C13 N4 Ce2 111.8(3) . .
C19 N5 C15 118.8(4) . .
C19 N5 Ce2 121.3(3) . .
C15 N5 Ce2 119.2(3) . .
C21 N6 C20 109.9(3) . .
C21 N6 C26 109.2(3) . .
C20 N6 C26 108.5(3) . .
C21 N6 Ce2 106.7(2) . .
C20 N6 Ce2 110.8(2) . .
C26 N6 Ce2 111.7(2) . .
C23 O1 Ce2 122.5(3) . .
C25 O2 Ce2 126.6(3) . .
C27 O3 Ce2 124.4(3) . .
O18N N6N O16N 121.0(5) . .
O18N N6N O17N 121.2(4) . .
O16N N6N O17N 117.8(4) . .
N6N O16N Ce1 97.5(3) . .
N6N O17N Ce1 96.7(3) . .
O8N N3N O9N 120.9(4) . .
O8N N3N O7N 121.5(4) . .
O9N N3N O7N 117.6(4) . .
N3N O9N Ce1 97.1(3) . .
N3N O7N Ce1 97.0(3) . .
O4N N2N O5N 121.5(5) . .
O4N N2N O6N 121.2(5) . .
O5N N2N O6N 117.3(4) . .
N2N O6N Ce1 96.9(3) . .
N2N O5N Ce1 97.7(3) . .
O1N N1N O1N 180.000(5) . 2_667
O1N N1N O3N 25.0(6) . .
O1N N1N O3N 155.0(6) 2_667 .
O1N N1N O3N 155.0(6) . 2_667
O1N N1N O3N 25.0(6) 2_667 2_667
O3N N1N O3N 180.000(4) . 2_667
O1N N1N O2N 105.2(9) . .
O1N N1N O2N 74.8(9) 2_667 .
O3N N1N O2N 80.2(9) . .
O3N N1N O2N 99.8(9) 2_667 .
O1N N1N O2N 74.8(9) . 2_667
O1N N1N O2N 105.2(9) 2_667 2_667
O3N N1N O2N 99.8(9) . 2_667
O3N N1N O2N 80.2(9) 2_667 2_667
O2N N1N O2N 180.000(8) . 2_667
N1N O1N O2N 62.9(8) . 2_667
N1N O1N Ce2 162.5(7) . .
O2N O1N Ce2 133.2(9) 2_667 .
N1N O2N O1N 42.3(6) . 2_667
N1N O2N O3N 40.7(6) . .
O1N O2N O3N 82.9(9) 2_667 .
N1N O3N O2N 59.1(8) . .
N1N O3N Ce2 159.4(7) . .
O2N O3N Ce2 140.1(9) . .
O12N N4N O10N 124(3) . .
O12N N4N O11N 107(2) . .
O10N N4N O11N 129(3) . .
N4N O11N O12N 36.2(13) . .
N4N O12N O11N 36.9(13) . .
O13N N5N O14N 87(4) . .
O13N N5N O15N 139(5) . .
O14N N5N O15N 52(3) . .
O14N O15N N5N 63.5(17) . .
N5N O13N O14N 47(2) . .
O15N O14N N5N 64.0(17) . .
O15N O14N O13N 111(3) . .
N5N O14N O13N 47(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O9N 2.631(3) 2_575
Ce1 O9N 2.631(3) .
Ce1 O7N 2.632(4) .
Ce1 O7N 2.632(4) 2_575
Ce1 O16N 2.641(4) 2_575
Ce1 O16N 2.641(4) .
Ce1 O5N 2.647(4) .
Ce1 O5N 2.647(4) 2_575
Ce1 O17N 2.656(3) 2_575
Ce1 O17N 2.656(3) .
Ce1 O6N 2.659(3) 2_575
Ce1 O6N 2.659(3) .
Ce2 O1 2.453(3) .
Ce2 O2 2.478(3) .
Ce2 O3 2.515(3) .
Ce2 O1N 2.547(8) .
Ce2 O3N 2.555(9) .
Ce2 N5 2.697(3) .
Ce2 N1 2.715(4) .
Ce2 N3 2.731(4) .
Ce2 N6 2.775(4) .
Ce2 N2 2.795(4) .
Ce2 N4 2.799(4) .
C1 N1 1.346(6) .
C1 C2 1.383(7) .
C1 C21 1.507(7) .
C2 C3 1.379(8) .
C2 H2 0.9300 .
C3 C4 1.352(8) .
C3 H3 0.9300 .
C4 C5 1.395(7) .
C4 H4 0.9300 .
C5 N1 1.336(6) .
C5 C6 1.492(7) .
C6 N2 1.478(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N2 1.481(7) .
C7 C8 1.494(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N3 1.345(7) .
C8 C9 1.388(8) .
C9 C10 1.377(10) .
C9 H9 0.9300 .
C10 C11 1.371(10) .
C10 H10 0.9300 .
C11 C12 1.386(7) .
C11 H11 0.9300 .
C12 N3 1.354(6) .
C12 C13 1.493(8) .
C13 N4 1.486(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.479(6) .
C14 C15 1.499(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N5 1.342(5) .
C15 C16 1.389(7) .
C16 C17 1.366(7) .
C16 H16 0.9300 .
C17 C18 1.390(7) .
C17 H17 0.9300 .
C18 C19 1.391(6) .
C18 H18 0.9300 .
C19 N5 1.340(5) .
C19 C20 1.508(6) .
C20 N6 1.486(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N6 1.486(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N2 1.492(7) .
C22 C23 1.492(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O1 1.245(7) .
C23 N7 1.322(7) .
C24 N4 1.479(6) .
C24 C25 1.504(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O2 1.259(6) .
C25 N8 1.315(6) .
C26 C27 1.496(6) .
C26 N6 1.498(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O3 1.256(6) .
C27 N9 1.321(6) .
N6N O18N 1.226(5) .
N6N O16N 1.258(5) .
N6N O17N 1.259(6) .
N3N O8N 1.232(5) .
N3N O9N 1.256(5) .
N3N O7N 1.260(5) .
N2N O4N 1.220(5) .
N2N O5N 1.260(5) .
N2N O6N 1.270(5) .
N1N O1N 1.123(8) .
N1N O1N 1.123(8) 2_667
N1N O3N 1.130(9) .
N1N O3N 1.130(9) 2_667
N1N O2N 1.487(19) .
N1N O2N 1.487(19) 2_667
O1N O2N 1.61(2) 2_667
O2N O1N 1.61(2) 2_667
O2N O3N 1.71(2) .
N4N O12N 1.03(2) .
N4N O10N 1.047(19) .
N4N O11N 1.05(2) .
O11N O12N 1.67(3) .
N5N O13N 1.05(3) .
N5N O14N 1.05(3) .
N5N O15N 1.06(3) .
O15N O14N 0.93(4) .
O13N O14N 1.45(4) .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.7(8) . .
C21 C1 C2 C3 -179.2(5) . .
C1 C2 C3 C4 0.5(9) . .
C2 C3 C4 C5 1.2(9) . .
C3 C4 C5 N1 -3.0(9) . .
C3 C4 C5 C6 171.9(6) . .
N1 C5 C6 N2 -40.9(7) . .
C4 C5 C6 N2 144.0(5) . .
N2 C7 C8 N3 -30.1(7) . .
N2 C7 C8 C9 149.0(6) . .
N3 C8 C9 C10 -0.7(10) . .
C7 C8 C9 C10 -179.7(6) . .
C8 C9 C10 C11 3.0(11) . .
C9 C10 C11 C12 -1.0(10) . .
C10 C11 C12 N3 -3.3(9) . .
C10 C11 C12 C13 172.9(6) . .
N3 C12 C13 N4 -42.3(6) . .
C11 C12 C13 N4 141.3(5) . .
N4 C14 C15 N5 -33.0(6) . .
N4 C14 C15 C16 148.0(5) . .
N5 C15 C16 C17 0.7(8) . .
C14 C15 C16 C17 179.6(5) . .
C15 C16 C17 C18 0.5(9) . .
C16 C17 C18 C19 0.3(8) . .
C17 C18 C19 N5 -2.3(7) . .
C17 C18 C19 C20 173.7(5) . .
N5 C19 C20 N6 -42.6(5) . .
C18 C19 C20 N6 141.2(4) . .
N1 C1 C21 N6 -33.3(5) . .
C2 C1 C21 N6 145.4(4) . .
N2 C22 C23 O1 32.7(8) . .
N2 C22 C23 N7 -152.6(6) . .
N4 C24 C25 O2 15.4(7) . .
N4 C24 C25 N8 -165.9(5) . .
N6 C26 C27 O3 -37.0(6) . .
N6 C26 C27 N9 145.6(4) . .
C4 C5 N1 C1 2.9(7) . .
C6 C5 N1 C1 -172.3(4) . .
C4 C5 N1 Ce2 -169.6(4) . .
C6 C5 N1 Ce2 15.3(6) . .
C2 C1 N1 C5 -1.1(7) . .
C21 C1 N1 C5 177.6(4) . .
C2 C1 N1 Ce2 171.6(4) . .
C21 C1 N1 Ce2 -9.8(5) . .
O1 Ce2 N1 C5 -29.2(4) . .
O2 Ce2 N1 C5 -123.1(3) . .
O3 Ce2 N1 C5 -91.3(3) . .
O1N Ce2 N1 C5 99.6(4) . .
O3N Ce2 N1 C5 110.0(4) . .
N5 Ce2 N1 C5 160.7(3) . .
N3 Ce2 N1 C5 46.3(4) . .
N6 Ce2 N1 C5 -158.8(4) . .
N2 Ce2 N1 C5 5.8(3) . .
N4 Ce2 N1 C5 103.5(4) . .
O1 Ce2 N1 C1 158.3(3) . .
O2 Ce2 N1 C1 64.4(4) . .
O3 Ce2 N1 C1 96.2(3) . .
O1N Ce2 N1 C1 -72.9(4) . .
O3N Ce2 N1 C1 -62.4(4) . .
N5 Ce2 N1 C1 -11.8(3) . .
N3 Ce2 N1 C1 -126.1(3) . .
N6 Ce2 N1 C1 28.7(3) . .
N2 Ce2 N1 C1 -166.6(4) . .
N4 Ce2 N1 C1 -69.0(4) . .
C5 C6 N2 C7 -73.0(6) . .
C5 C6 N2 C22 165.8(5) . .
C5 C6 N2 Ce2 44.0(5) . .
C8 C7 N2 C6 174.1(4) . .
C8 C7 N2 C22 -64.7(6) . .
C8 C7 N2 Ce2 54.2(5) . .
C23 C22 N2 C6 -134.7(5) . .
C23 C22 N2 C7 105.3(6) . .
C23 C22 N2 Ce2 -11.8(6) . .
O1 Ce2 N2 C6 119.9(4) . .
O2 Ce2 N2 C6 103.2(3) . .
O3 Ce2 N2 C6 48.3(3) . .
O1N Ce2 N2 C6 -92.9(4) . .
O3N Ce2 N2 C6 -92.4(4) . .
N5 Ce2 N2 C6 -96.7(4) . .
N1 Ce2 N2 C6 -25.4(3) . .
N3 Ce2 N2 C6 -158.9(4) . .
N6 Ce2 N2 C6 -10.3(4) . .
N4 Ce2 N2 C6 -175.9(3) . .
O1 Ce2 N2 C7 -121.9(4) . .
O2 Ce2 N2 C7 -138.6(3) . .
O3 Ce2 N2 C7 166.5(3) . .
O1N Ce2 N2 C7 25.3(4) . .
O3N Ce2 N2 C7 25.8(4) . .
N5 Ce2 N2 C7 21.6(5) . .
N1 Ce2 N2 C7 92.8(3) . .
N3 Ce2 N2 C7 -40.7(3) . .
N6 Ce2 N2 C7 107.9(3) . .
N4 Ce2 N2 C7 -57.7(4) . .
O1 Ce2 N2 C22 -2.5(4) . .
O2 Ce2 N2 C22 -19.2(4) . .
O3 Ce2 N2 C22 -74.0(4) . .
O1N Ce2 N2 C22 144.7(4) . .
O3N Ce2 N2 C22 145.2(4) . .
N5 Ce2 N2 C22 141.0(4) . .
N1 Ce2 N2 C22 -147.8(4) . .
N3 Ce2 N2 C22 78.7(4) . .
N6 Ce2 N2 C22 -132.6(4) . .
N4 Ce2 N2 C22 61.7(4) . .
C9 C8 N3 C12 -3.5(8) . .
C7 C8 N3 C12 175.6(5) . .
C9 C8 N3 Ce2 168.2(5) . .
C7 C8 N3 Ce2 -12.7(6) . .
C11 C12 N3 C8 5.6(7) . .
C13 C12 N3 C8 -170.8(4) . .
C11 C12 N3 Ce2 -165.9(4) . .
C13 C12 N3 Ce2 17.7(5) . .
O1 Ce2 N3 C8 101.1(4) . .
O2 Ce2 N3 C8 159.9(3) . .
O3 Ce2 N3 C8 74.2(4) . .
O1N Ce2 N3 C8 -65.8(4) . .
O3N Ce2 N3 C8 -75.5(4) . .
N5 Ce2 N3 C8 -127.1(4) . .
N1 Ce2 N3 C8 -11.9(4) . .
N6 Ce2 N3 C8 -65.4(5) . .
N2 Ce2 N3 C8 29.7(4) . .
N4 Ce2 N3 C8 -167.3(4) . .
O1 Ce2 N3 C12 -87.4(4) . .
O2 Ce2 N3 C12 -28.6(4) . .
O3 Ce2 N3 C12 -114.3(3) . .
O1N Ce2 N3 C12 105.6(4) . .
O3N Ce2 N3 C12 95.9(4) . .
N5 Ce2 N3 C12 44.4(4) . .
N1 Ce2 N3 C12 159.6(3) . .
N6 Ce2 N3 C12 106.1(4) . .
N2 Ce2 N3 C12 -158.8(4) . .
N4 Ce2 N3 C12 4.2(3) . .
C25 C24 N4 C14 110.3(5) . .
C25 C24 N4 C13 -130.8(5) . .
C25 C24 N4 Ce2 -6.4(6) . .
C15 C14 N4 C24 -65.4(5) . .
C15 C14 N4 C13 175.4(4) . .
C15 C14 N4 Ce2 55.5(4) . .
C12 C13 N4 C24 169.1(4) . .
C12 C13 N4 C14 -71.4(5) . .
C12 C13 N4 Ce2 44.5(5) . .
O1 Ce2 N4 C24 -76.1(3) . .
O2 Ce2 N4 C24 -0.4(3) . .
O3 Ce2 N4 C24 -15.8(4) . .
O1N Ce2 N4 C24 149.1(4) . .
O3N Ce2 N4 C24 139.2(4) . .
N5 Ce2 N4 C24 77.8(3) . .
N1 Ce2 N4 C24 145.5(3) . .
N3 Ce2 N4 C24 -147.8(4) . .
N6 Ce2 N4 C24 63.4(4) . .
N2 Ce2 N4 C24 -131.2(3) . .
O1 Ce2 N4 C14 164.7(3) . .
O2 Ce2 N4 C14 -119.7(3) . .
O3 Ce2 N4 C14 -135.1(3) . .
O1N Ce2 N4 C14 29.8(3) . .
O3N Ce2 N4 C14 20.0(3) . .
N5 Ce2 N4 C14 -41.4(3) . .
N1 Ce2 N4 C14 26.3(4) . .
N3 Ce2 N4 C14 93.0(3) . .
N6 Ce2 N4 C14 -55.9(3) . .
N2 Ce2 N4 C14 109.6(3) . .
O1 Ce2 N4 C13 46.9(3) . .
O2 Ce2 N4 C13 122.5(3) . .
O3 Ce2 N4 C13 107.1(3) . .
O1N Ce2 N4 C13 -87.9(4) . .
O3N Ce2 N4 C13 -97.8(4) . .
N5 Ce2 N4 C13 -159.2(3) . .
N1 Ce2 N4 C13 -91.5(4) . .
N3 Ce2 N4 C13 -24.8(3) . .
N6 Ce2 N4 C13 -173.7(3) . .
N2 Ce2 N4 C13 -8.2(3) . .
C18 C19 N5 C15 3.4(6) . .
C20 C19 N5 C15 -172.7(4) . .
C18 C19 N5 Ce2 -167.3(3) . .
C20 C19 N5 Ce2 16.5(5) . .
C16 C15 N5 C19 -2.6(7) . .
C14 C15 N5 C19 178.4(4) . .
C16 C15 N5 Ce2 168.3(4) . .
C14 C15 N5 Ce2 -10.7(5) . .
O1 Ce2 N5 C19 -122.8(3) . .
O2 Ce2 N5 C19 -88.7(3) . .
O3 Ce2 N5 C19 -36.1(3) . .
O1N Ce2 N5 C19 102.1(4) . .
O3N Ce2 N5 C19 101.1(4) . .
N1 Ce2 N5 C19 44.8(3) . .
N3 Ce2 N5 C19 158.6(3) . .
N6 Ce2 N5 C19 5.6(3) . .
N2 Ce2 N5 C19 105.9(4) . .
N4 Ce2 N5 C19 -160.4(3) . .
O1 Ce2 N5 C15 66.5(4) . .
O2 Ce2 N5 C15 100.6(3) . .
O3 Ce2 N5 C15 153.2(3) . .
O1N Ce2 N5 C15 -68.7(4) . .
O3N Ce2 N5 C15 -69.6(4) . .
N1 Ce2 N5 C15 -126.0(3) . .
N3 Ce2 N5 C15 -12.1(3) . .
N6 Ce2 N5 C15 -165.1(3) . .
N2 Ce2 N5 C15 -64.8(4) . .
N4 Ce2 N5 C15 28.9(3) . .
C1 C21 N6 C20 176.8(3) . .
C1 C21 N6 C26 -64.3(4) . .
C1 C21 N6 Ce2 56.5(4) . .
C19 C20 N6 C21 -72.3(5) . .
C19 C20 N6 C26 168.3(4) . .
C19 C20 N6 Ce2 45.4(4) . .
C27 C26 N6 C21 144.2(4) . .
C27 C26 N6 C20 -96.0(4) . .
C27 C26 N6 Ce2 26.5(4) . .
O1 Ce2 N6 C21 -140.3(3) . .
O2 Ce2 N6 C21 161.6(3) . .
O3 Ce2 N6 C21 -130.5(3) . .
O1N Ce2 N6 C21 21.7(3) . .
O3N Ce2 N6 C21 31.0(3) . .
N5 Ce2 N6 C21 93.4(3) . .
N1 Ce2 N6 C21 -42.4(2) . .
N3 Ce2 N6 C21 21.3(4) . .
N2 Ce2 N6 C21 -57.8(3) . .
N4 Ce2 N6 C21 107.5(3) . .
O1 Ce2 N6 C20 100.0(3) . .
O2 Ce2 N6 C20 41.9(3) . .
O3 Ce2 N6 C20 109.9(3) . .
O1N Ce2 N6 C20 -98.0(3) . .
O3N Ce2 N6 C20 -88.6(3) . .
N5 Ce2 N6 C20 -26.2(2) . .
N1 Ce2 N6 C20 -162.0(3) . .
N3 Ce2 N6 C20 -98.4(3) . .
N2 Ce2 N6 C20 -177.5(2) . .
N4 Ce2 N6 C20 -12.1(3) . .
O1 Ce2 N6 C26 -21.1(3) . .
O2 Ce2 N6 C26 -79.2(3) . .
O3 Ce2 N6 C26 -11.2(3) . .
O1N Ce2 N6 C26 140.9(3) . .
O3N Ce2 N6 C26 150.2(3) . .
N5 Ce2 N6 C26 -147.4(3) . .
N1 Ce2 N6 C26 76.9(3) . .
N3 Ce2 N6 C26 140.5(3) . .
N2 Ce2 N6 C26 61.4(3) . .
N4 Ce2 N6 C26 -133.2(3) . .
N7 C23 O1 Ce2 146.6(5) . .
C22 C23 O1 Ce2 -39.0(7) . .
O2 Ce2 O1 C23 -170.5(4) . .
O3 Ce2 O1 C23 118.8(4) . .
O1N Ce2 O1 C23 -26.7(5) . .
O3N Ce2 O1 C23 -38.0(6) . .
N5 Ce2 O1 C23 -137.8(4) . .
N1 Ce2 O1 C23 55.5(4) . .
N3 Ce2 O1 C23 -43.2(4) . .
N6 Ce2 O1 C23 128.0(4) . .
N2 Ce2 O1 C23 21.4(4) . .
N4 Ce2 O1 C23 -105.7(4) . .
N8 C25 O2 Ce2 163.4(4) . .
C24 C25 O2 Ce2 -18.0(6) . .
O1 Ce2 O2 C25 98.8(4) . .
O3 Ce2 O2 C25 176.9(4) . .
O1N Ce2 O2 C25 -40.7(5) . .
O3N Ce2 O2 C25 -45.4(5) . .
N5 Ce2 O2 C25 -56.5(4) . .
N1 Ce2 O2 C25 -149.6(4) . .
N3 Ce2 O2 C25 41.8(4) . .
N6 Ce2 O2 C25 -119.2(4) . .
N2 Ce2 O2 C25 114.5(4) . .
N4 Ce2 O2 C25 9.7(4) . .
N9 C27 O3 Ce2 -154.2(4) . .
C26 C27 O3 Ce2 28.6(6) . .
O1 Ce2 O3 C27 164.3(4) . .
O2 Ce2 O3 C27 85.4(4) . .
O1N Ce2 O3 C27 -55.6(5) . .
O3N Ce2 O3 C27 -38.3(5) . .
N5 Ce2 O3 C27 32.6(4) . .
N1 Ce2 O3 C27 -71.4(4) . .
N3 Ce2 O3 C27 -169.3(3) . .
N6 Ce2 O3 C27 -8.5(3) . .
N2 Ce2 O3 C27 -132.2(4) . .
N4 Ce2 O3 C27 100.3(4) . .
O18N N6N O16N Ce1 178.9(4) . .
O17N N6N O16N Ce1 -1.9(4) . .
O9N Ce1 O16N N6N 25.4(3) 2_575 .
O9N Ce1 O16N N6N -154.6(3) . .
O7N Ce1 O16N N6N 152.1(3) . .
O7N Ce1 O16N N6N -27.9(3) 2_575 .
O16N Ce1 O16N N6N 113(100) 2_575 .
O5N Ce1 O16N N6N 100.7(3) . .
O5N Ce1 O16N N6N -79.3(3) 2_575 .
O17N Ce1 O16N N6N -179.0(2) 2_575 .
O17N Ce1 O16N N6N 1.0(2) . .
O6N Ce1 O16N N6N -100.6(3) 2_575 .
O6N Ce1 O16N N6N 79.4(3) . .
O18N N6N O17N Ce1 -178.9(4) . .
O16N N6N O17N Ce1 1.8(4) . .
O9N Ce1 O17N N6N -157.3(3) 2_575 .
O9N Ce1 O17N N6N 22.7(3) . .
O7N Ce1 O17N N6N -28.5(3) . .
O7N Ce1 O17N N6N 151.5(3) 2_575 .
O16N Ce1 O17N N6N 179.0(2) 2_575 .
O16N Ce1 O17N N6N -1.0(2) . .
O5N Ce1 O17N N6N -102.2(3) . .
O5N Ce1 O17N N6N 77.8(3) 2_575 .
O17N Ce1 O17N N6N 33(100) 2_575 .
O6N Ce1 O17N N6N 97.6(3) 2_575 .
O6N Ce1 O17N N6N -82.4(3) . .
O8N N3N O9N Ce1 178.5(4) . .
O7N N3N O9N Ce1 -2.6(4) . .
O9N Ce1 O9N N3N -101(100) 2_575 .
O7N Ce1 O9N N3N 1.5(2) . .
O7N Ce1 O9N N3N -178.5(2) 2_575 .
O16N Ce1 O9N N3N 104.6(3) 2_575 .
O16N Ce1 O9N N3N -75.4(3) . .
O5N Ce1 O9N N3N 30.5(3) . .
O5N Ce1 O9N N3N -149.5(3) 2_575 .
O17N Ce1 O9N N3N 85.5(3) 2_575 .
O17N Ce1 O9N N3N -94.5(3) . .
O6N Ce1 O9N N3N 158.7(3) 2_575 .
O6N Ce1 O9N N3N -21.3(3) . .
O8N N3N O7N Ce1 -178.5(4) . .
O9N N3N O7N Ce1 2.6(4) . .
O9N Ce1 O7N N3N 178.5(2) 2_575 .
O9N Ce1 O7N N3N -1.5(2) . .
O7N Ce1 O7N N3N -32(100) 2_575 .
O16N Ce1 O7N N3N -101.8(3) 2_575 .
O16N Ce1 O7N N3N 78.2(3) . .
O5N Ce1 O7N N3N -152.6(3) . .
O5N Ce1 O7N N3N 27.4(3) 2_575 .
O17N Ce1 O7N N3N -79.6(3) 2_575 .
O17N Ce1 O7N N3N 100.4(3) . .
O6N Ce1 O7N N3N -24.8(3) 2_575 .
O6N Ce1 O7N N3N 155.2(3) . .
O4N N2N O6N Ce1 178.2(4) . .
O5N N2N O6N Ce1 -2.1(4) . .
O9N Ce1 O6N N2N -78.1(3) 2_575 .
O9N Ce1 O6N N2N 101.9(3) . .
O7N Ce1 O6N N2N 83.5(3) . .
O7N Ce1 O6N N2N -96.5(3) 2_575 .
O16N Ce1 O6N N2N -25.7(3) 2_575 .
O16N Ce1 O6N N2N 154.3(3) . .
O5N Ce1 O6N N2N 1.2(2) . .
O5N Ce1 O6N N2N -178.8(2) 2_575 .
O17N Ce1 O6N N2N 26.2(3) 2_575 .
O17N Ce1 O6N N2N -153.8(3) . .
O6N Ce1 O6N N2N 128(100) 2_575 .
O4N N2N O5N Ce1 -178.2(4) . .
O6N N2N O5N Ce1 2.2(4) . .
O9N Ce1 O5N N2N 79.4(3) 2_575 .
O9N Ce1 O5N N2N -100.6(3) . .
O7N Ce1 O5N N2N -77.8(3) . .
O7N Ce1 O5N N2N 102.2(3) 2_575 .
O16N Ce1 O5N N2N 151.6(3) 2_575 .
O16N Ce1 O5N N2N -28.4(3) . .
O5N Ce1 O5N N2N 158(100) 2_575 .
O17N Ce1 O5N N2N -156.4(3) 2_575 .
O17N Ce1 O5N N2N 23.6(3) . .
O6N Ce1 O5N N2N 178.8(2) 2_575 .
O6N Ce1 O5N N2N -1.2(2) . .
O1N N1N O1N O2N 89(100) 2_667 2_667
O3N N1N O1N O2N 180(2) . 2_667
O3N N1N O1N O2N 0(2) 2_667 2_667
O2N N1N O1N O2N 180.000(8) . 2_667
O1N N1N O1N Ce2 -70(100) 2_667 .
O3N N1N O1N Ce2 21.3(12) . .
O3N N1N O1N Ce2 -158.7(12) 2_667 .
O2N N1N O1N Ce2 21(2) . .
O2N N1N O1N Ce2 -159(2) 2_667 .
O1 Ce2 O1N N1N -160.9(19) . .
O2 Ce2 O1N N1N -40(2) . .
O3 Ce2 O1N N1N 77(2) . .
O3N Ce2 O1N N1N -20.9(12) . .
N5 Ce2 O1N N1N -25(2) . .
N1 Ce2 O1N N1N 94(2) . .
N3 Ce2 O1N N1N -144(2) . .
N6 Ce2 O1N N1N 36(2) . .
N2 Ce2 O1N N1N 156(2) . .
N4 Ce2 O1N N1N -84(2) . .
O1 Ce2 O1N O2N 45.4(12) . 2_667
O2 Ce2 O1N O2N 165.8(10) . 2_667
O3 Ce2 O1N O2N -76.4(12) . 2_667
O3N Ce2 O1N O2N -175(3) . 2_667
N5 Ce2 O1N O2N -179.0(12) . 2_667
N1 Ce2 O1N O2N -59.7(11) . 2_667
N3 Ce2 O1N O2N 62.5(11) . 2_667
N6 Ce2 O1N O2N -117.3(11) . 2_667
N2 Ce2 O1N O2N 2.7(11) . 2_667
N4 Ce2 O1N O2N 122.0(11) . 2_667
O1N N1N O2N O1N 180.000(16) . 2_667
O3N N1N O2N O1N 180.0(9) . 2_667
O3N N1N O2N O1N 0.0(9) 2_667 2_667
O2N N1N O2N O1N 45(100) 2_667 2_667
O1N N1N O2N O3N 0.0(9) . .
O1N N1N O2N O3N 180.0(9) 2_667 .
O3N N1N O2N O3N 180.000(14) 2_667 .
O2N N1N O2N O3N -135(100) 2_667 .
O1N N1N O3N O2N 180(2) . .
O1N N1N O3N O2N 0(2) 2_667 .
O3N N1N O3N O2N 178.6(17) 2_667 .
O2N N1N O3N O2N 180.000(10) 2_667 .
O1N N1N O3N Ce2 -18.1(11) . .
O1N N1N O3N Ce2 161.9(11) 2_667 .
O3N N1N O3N Ce2 -19.5(17) 2_667 .
O2N N1N O3N Ce2 162(2) . .
O2N N1N O3N Ce2 -18(2) 2_667 .
O1N O2N O3N N1N 0.0(6) 2_667 .
N1N O2N O3N Ce2 -170.2(11) . .
O1N O2N O3N Ce2 -170.2(6) 2_667 .
O1 Ce2 O3N N1N 66(2) . .
O2 Ce2 O3N N1N -178.7(17) . .
O3 Ce2 O3N N1N -77.5(19) . .
O1N Ce2 O3N N1N 17.7(10) . .
N5 Ce2 O3N N1N -167.1(19) . .
N1 Ce2 O3N N1N -43.7(18) . .
N3 Ce2 O3N N1N 71.2(18) . .
N6 Ce2 O3N N1N -104.2(18) . .
N2 Ce2 O3N N1N 15.0(19) . .
N4 Ce2 O3N N1N 133.5(19) . .
O1 Ce2 O3N O2N -138.4(12) . .
O2 Ce2 O3N O2N -23.2(14) . .
O3 Ce2 O3N O2N 78.0(13) . .
O1N Ce2 O3N O2N 173(3) . .
N5 Ce2 O3N O2N -11.6(12) . .
N1 Ce2 O3N O2N 111.9(13) . .
N3 Ce2 O3N O2N -133.3(13) . .
N6 Ce2 O3N O2N 51.3(13) . .
N2 Ce2 O3N O2N 170.5(13) . .
N4 Ce2 O3N O2N -71.0(13) . .
O10N N4N O11N O12N -179.6(7) . .
O10N N4N O12N O11N 179.6(7) . .
O13N N5N O15N O14N 0.0(10) . .
O15N N5N O13N O14N 0.0(8) . .
N5N O15N O14N O13N 0.0(5) . .
O13N N5N O14N O15N 180.0(6) . .
O15N N5N O14N O13N 180.0(6) . .
N5N O13N O14N O15N 0.0(6) . .
