#------------------------------------------------------------------------------
#$Date: 2018-08-09 16:09:44 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/88/7008862.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_7008862
loop_
_publ_author_name
'Matloka, Kornelia'
'Gelis, Artem'
'Regalbuto, Monica'
'Vandegrift, George'
'Scott, Michael J.'
_publ_section_title
;
 Highly efficient binding of trivalent f-elements from acidic media
 with a C3-symmetric tripodal ligand containing diglycolamide arms
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3719
_journal_paper_doi               10.1039/b513745d
_journal_year                    2005
_chemical_formula_sum            'C93 H168 Ce2 N12 O35'
_chemical_formula_weight         2294.63
_chemical_melting_point          ?
_chemical_name_common            'Compound 6, Ce - tripod diamide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.643(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.075(2)
_cell_length_b                   13.2833(14)
_cell_length_c                   24.916(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5907.9(11)
_computing_cell_refinement       'Bruker AXS SMART'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1695
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33661
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.824646
_exptl_absorpt_correction_type   'Corrected by SADABS'
_exptl_absorpt_process_details   'Corrected by SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.356
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         22398
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0770
_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)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                12522
_reflns_number_total             22398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513745d.txt
_cod_data_source_block           Cetripoddiamide
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_chemical_melting_point' value 'Unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measurd' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5907.8(11)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7008862
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
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 0.79933(3) -0.85637(4) 0.38124(2) 0.03071(16) Uani 1 1 d . . .
O1 O 1.0534(5) -0.7076(6) 0.5458(4) 0.052(2) Uani 1 1 d . . .
O2 O 1.1149(4) -0.7722(5) 0.4059(3) 0.0434(19) Uani 1 1 d . . .
O3 O 1.0662(4) -1.0067(5) 0.5102(3) 0.0376(17) Uani 1 1 d . . .
O4 O 0.8873(5) -0.7193(5) 0.4180(4) 0.048(2) Uani 1 1 d . . .
O5 O 0.7714(4) -0.7309(5) 0.4510(3) 0.0389(18) Uani 1 1 d . . .
O6 O 0.6936(5) -0.8874(6) 0.4111(4) 0.042(2) Uani 1 1 d . . .
O7 O 0.9087(5) -0.8988(6) 0.3580(4) 0.049(2) Uani 1 1 d . . .
O8 O 0.8117(4) -0.7801(5) 0.2912(3) 0.0421(19) Uani 1 1 d . . .
O9 O 0.7047(5) -0.7327(6) 0.3245(4) 0.048(2) Uani 1 1 d . . .
O10 O 0.8796(5) -0.9262(6) 0.4708(4) 0.043(2) Uani 1 1 d . . .
O11 O 0.7936(5) -1.0467(5) 0.3933(4) 0.044(2) Uani 1 1 d . . .
O12 O 0.7249(5) -0.9590(6) 0.2985(4) 0.048(2) Uani 1 1 d . . .
N1 N 0.9375(5) -0.5855(6) 0.4740(4) 0.038(2) Uani 1 1 d . . .
H1A H 0.9304 -0.5360 0.4937 0.046 Uiso 1 1 calc R . .
N2 N 0.6023(7) -0.8524(8) 0.4442(5) 0.053(3) Uani 1 1 d . . .
N3 N 0.9997(5) -0.8714(7) 0.3190(5) 0.045(3) Uani 1 1 d . . .
H3A H 1.0100 -0.8456 0.2910 0.054 Uiso 1 1 calc R . .
N4 N 0.6320(5) -0.6576(6) 0.2452(4) 0.039(2) Uani 1 1 d . . .
N5 N 0.9329(5) -1.0561(7) 0.5333(4) 0.038(2) Uani 1 1 d . . .
H5A H 0.9277 -1.1171 0.5429 0.046 Uiso 1 1 calc R . .
N6 N 0.6677(6) -1.0918(7) 0.2497(4) 0.056(3) Uani 1 1 d . . .
C1 C 1.1582(6) -0.8384(7) 0.5210(5) 0.040(3) Uani 1 1 d . . .
H1B H 1.1056 -0.8348 0.4956 0.048 Uiso 1 1 calc R . .
C2 C 1.1625(6) -0.8144(9) 0.5850(5) 0.045(3) Uani 1 1 d . . .
C3 C 1.1100(8) -0.7493(9) 0.5929(5) 0.052(3) Uani 1 1 d . . .
C4 C 1.1109(8) -0.7301(10) 0.6495(6) 0.066(4) Uani 1 1 d . . .
C5 C 1.0464(12) -0.6741(12) 0.6619(7) 0.089(6) Uani 1 1 d . . .
C6 C 0.9710(12) -0.712(2) 0.6267(10) 0.145(9) Uani 1 1 d . . .
H6A H 0.9686 -0.7832 0.6324 0.217 Uiso 1 1 calc R . .
H6B H 0.9618 -0.6986 0.5869 0.217 Uiso 1 1 calc R . .
H6C H 0.9338 -0.6786 0.6380 0.217 Uiso 1 1 calc R . .
C7 C 1.0548(14) -0.6777(15) 0.7249(9) 0.140(9) Uani 1 1 d . . .
H7A H 1.1026 -0.6503 0.7478 0.210 Uiso 1 1 calc R . .
H7B H 1.0515 -0.7462 0.7360 0.210 Uiso 1 1 calc R . .
H7C H 1.0157 -0.6387 0.7307 0.210 Uiso 1 1 calc R . .
C8 C 1.0453(15) -0.5548(16) 0.6481(11) 0.146(9) Uani 1 1 d . . .
H8A H 1.0208 -0.5445 0.6072 0.175 Uiso 1 1 calc R . .
H8B H 1.0159 -0.5202 0.6674 0.175 Uiso 1 1 calc R . .
C9 C 1.1259(16) -0.5070(15) 0.6678(10) 0.147(10) Uani 1 1 d . . .
H9A H 1.1220 -0.4365 0.6588 0.220 Uiso 1 1 calc R . .
H9B H 1.1549 -0.5397 0.6483 0.220 Uiso 1 1 calc R . .
H9C H 1.1501 -0.5156 0.7085 0.220 Uiso 1 1 calc R . .
C10 C 1.1667(9) -0.7777(11) 0.6927(6) 0.068(4) Uani 1 1 d . . .
H10A H 1.1674 -0.7684 0.7299 0.082 Uiso 1 1 calc R . .
C11 C 1.2192(9) -0.8355(12) 0.6861(7) 0.078(5) Uani 1 1 d . . .
C12 C 1.2823(10) -0.8919(12) 0.7341(6) 0.080(5) Uani 1 1 d . . .
C13 C 1.290(2) -0.839(2) 0.7927(7) 0.25(2) Uani 1 1 d . . .
H13A H 1.2451 -0.8498 0.8010 0.373 Uiso 1 1 calc R . .
H13B H 1.2974 -0.7679 0.7897 0.373 Uiso 1 1 calc R . .
H13C H 1.3320 -0.8666 0.8229 0.373 Uiso 1 1 calc R . .
C14 C 1.3603(13) -0.871(2) 0.7306(9) 0.178(13) Uani 1 1 d . . .
H14A H 1.3633 -0.9017 0.6965 0.267 Uiso 1 1 calc R . .
H14B H 1.3983 -0.8992 0.7636 0.267 Uiso 1 1 calc R . .
H14C H 1.3678 -0.7999 0.7294 0.267 Uiso 1 1 calc R . .
C15 C 1.2765(18) -1.008(3) 0.7367(14) 0.207(13) Uiso 1 1 d . . .
H15A H 1.3153 -1.0354 0.7704 0.248 Uiso 1 1 calc R . .
H15B H 1.2806 -1.0396 0.7027 0.248 Uiso 1 1 calc R . .
C16 C 1.1946(13) -1.0259(18) 0.7400(10) 0.139(8) Uiso 1 1 d . . .
H16A H 1.1850 -1.0968 0.7405 0.209 Uiso 1 1 calc R . .
H16B H 1.1575 -0.9958 0.7072 0.209 Uiso 1 1 calc R . .
H16C H 1.1924 -0.9955 0.7743 0.209 Uiso 1 1 calc R . .
C17 C 1.2155(6) -0.8575(9) 0.6310(4) 0.045(3) Uani 1 1 d . . .
H17A H 1.2497 -0.9024 0.6253 0.054 Uiso 1 1 calc R . .
C18 C 1.2019(6) -0.7575(8) 0.5024(4) 0.036(3) Uani 1 1 d . . .
C19 C 1.1783(5) -0.7243(7) 0.4455(5) 0.034(2) Uani 1 1 d . . .
C20 C 1.2128(8) -0.6442(10) 0.4280(5) 0.057(3) Uani 1 1 d . . .
C21 C 1.1800(9) -0.5998(10) 0.3636(6) 0.067(4) Uani 1 1 d . . .
C22 C 1.2243(11) -0.4984(9) 0.3626(7) 0.101(6) Uani 1 1 d . . .
H22A H 1.2051 -0.4693 0.3249 0.151 Uiso 1 1 calc R . .
H22B H 1.2766 -0.5131 0.3723 0.151 Uiso 1 1 calc R . .
H22C H 1.2179 -0.4518 0.3899 0.151 Uiso 1 1 calc R . .
C23 C 1.0967(11) -0.5741(14) 0.3480(7) 0.102(6) Uani 1 1 d . . .
H23A H 1.0774 -0.5477 0.3097 0.153 Uiso 1 1 calc R . .
H23B H 1.0912 -0.5247 0.3744 0.153 Uiso 1 1 calc R . .
H23C H 1.0696 -0.6338 0.3503 0.153 Uiso 1 1 calc R . .
C24 C 1.1930(10) -0.6673(10) 0.3225(5) 0.062(4) Uani 1 1 d . . .
H24A H 1.1829 -0.6306 0.2869 0.074 Uiso 1 1 calc R . .
H24B H 1.1566 -0.7214 0.3149 0.074 Uiso 1 1 calc R . .
C25 C 1.2683(13) -0.7132(13) 0.3381(8) 0.109(7) Uani 1 1 d . . .
H25A H 1.2698 -0.7562 0.3075 0.163 Uiso 1 1 calc R . .
H25B H 1.2788 -0.7520 0.3725 0.163 Uiso 1 1 calc R . .
H25C H 1.3052 -0.6610 0.3443 0.163 Uiso 1 1 calc R . .
C26 C 1.2740(8) -0.6078(10) 0.4665(6) 0.060(3) Uani 1 1 d . . .
H26A H 1.3004 -0.5592 0.4545 0.072 Uiso 1 1 calc R . .
C27 C 1.3019(7) -0.6361(9) 0.5231(6) 0.056(3) Uani 1 1 d . . .
C28 C 1.3761(12) -0.5949(14) 0.5683(7) 0.101(7) Uani 1 1 d . . .
C29 C 1.4206(11) -0.5322(17) 0.5394(9) 0.132(8) Uani 1 1 d . . .
H29A H 1.4665 -0.5097 0.5679 0.199 Uiso 1 1 calc R . .
H29B H 1.3913 -0.4749 0.5208 0.199 Uiso 1 1 calc R . .
H29C H 1.4316 -0.5727 0.5115 0.199 Uiso 1 1 calc R . .
C30 C 1.4375(16) -0.6781(19) 0.5941(12) 0.23(2) Uani 1 1 d . . .
H30A H 1.4819 -0.6476 0.6205 0.352 Uiso 1 1 calc R . .
H30B H 1.4491 -0.7100 0.5637 0.352 Uiso 1 1 calc R . .
H30C H 1.4190 -0.7275 0.6139 0.352 Uiso 1 1 calc R . .
C31 C 1.3574(11) -0.5441(19) 0.6127(10) 0.140(9) Uani 1 1 d . . .
H31A H 1.4035 -0.5232 0.6426 0.167 Uiso 1 1 calc R . .
H31B H 1.3325 -0.5915 0.6296 0.167 Uiso 1 1 calc R . .
C32 C 1.3079(13) -0.4535(17) 0.5924(12) 0.199(16) Uani 1 1 d . . .
H32A H 1.2977 -0.4241 0.6241 0.299 Uiso 1 1 calc R . .
H32B H 1.2617 -0.4735 0.5634 0.299 Uiso 1 1 calc R . .
H32C H 1.3327 -0.4050 0.5767 0.299 Uiso 1 1 calc R . .
C33 C 1.2621(6) -0.7111(8) 0.5401(5) 0.045(3) Uani 1 1 d . . .
H33A H 1.2778 -0.7294 0.5786 0.054 Uiso 1 1 calc R . .
C34 C 1.1866(5) -0.9425(8) 0.5174(4) 0.033(2) Uani 1 1 d . . .
C35 C 1.1341(6) -1.0262(8) 0.5053(5) 0.041(3) Uani 1 1 d . . .
C36 C 1.1566(7) -1.1202(8) 0.4912(6) 0.055(3) Uani 1 1 d . . .
C37 C 1.1073(7) -1.2124(9) 0.4725(6) 0.064(4) Uani 1 1 d D . .
C38 C 1.1248(8) -1.2897(11) 0.5296(10) 0.165(13) Uani 1 1 d D . .
H38A H 1.0932 -1.3481 0.5186 0.247 Uiso 1 1 calc R . .
H38B H 1.1146 -1.2549 0.5598 0.247 Uiso 1 1 calc R . .
H38C H 1.1764 -1.3101 0.5427 0.247 Uiso 1 1 calc R . .
C39 C 1.0238(7) -1.1911(10) 0.4519(7) 0.067(4) Uani 1 1 d . . .
H39A H 1.0098 -1.1509 0.4177 0.101 Uiso 1 1 calc R . .
H39B H 1.0120 -1.1555 0.4812 0.101 Uiso 1 1 calc R . .
H39C H 0.9967 -1.2535 0.4437 0.101 Uiso 1 1 calc R . .
C40 C 1.1326(19) -1.271(2) 0.4350(18) 0.214(18) Uani 1 1 d . . .
H40A H 1.1857 -1.2854 0.4533 0.256 Uiso 1 1 calc R . .
H40B H 1.1062 -1.3353 0.4274 0.256 Uiso 1 1 calc R . .
C41 C 1.1199(16) -1.2198(17) 0.3821(11) 0.147(12) Uani 1 1 d . . .
H41A H 1.1381 -1.2599 0.3578 0.221 Uiso 1 1 calc R . .
H41B H 1.1459 -1.1565 0.3897 0.221 Uiso 1 1 calc R . .
H41C H 1.0672 -1.2081 0.3635 0.221 Uiso 1 1 calc R . .
C42 C 1.2327(8) -1.1300(8) 0.4965(7) 0.073(5) Uani 1 1 d . . .
H42A H 1.2482 -1.1932 0.4889 0.088 Uiso 1 1 calc R . .
C43 C 1.2871(7) -1.0532(9) 0.5121(6) 0.060(4) Uani 1 1 d . . .
C44 C 1.3654(7) -1.0735(10) 0.5202(8) 0.072(5) Uani 1 1 d . . .
C45 C 1.4146(15) -0.991(2) 0.5571(11) 0.166(10) Uiso 1 1 d . . .
H45A H 1.4030 -0.9281 0.5372 0.249 Uiso 1 1 calc R . .
H45B H 1.4663 -1.0074 0.5648 0.249 Uiso 1 1 calc R . .
H45C H 1.4057 -0.9864 0.5926 0.249 Uiso 1 1 calc R . .
C46 C 1.3804(17) -1.044(2) 0.4649(12) 0.200(13) Uiso 1 1 d . . .
H46A H 1.3571 -0.9807 0.4510 0.301 Uiso 1 1 calc R . .
H46B H 1.3600 -1.0949 0.4361 0.301 Uiso 1 1 calc R . .
H46C H 1.4334 -1.0391 0.4733 0.301 Uiso 1 1 calc R . .
C47 C 1.3955(17) -1.166(2) 0.5589(12) 0.177(12) Uiso 1 1 d D . .
H47A H 1.4468 -1.1778 0.5617 0.212 Uiso 1 1 calc R . .
H47B H 1.3664 -1.2246 0.5403 0.212 Uiso 1 1 calc R . .
C48 C 1.393(3) -1.159(3) 0.6231(15) 0.28(2) Uiso 1 1 d D . .
H48A H 1.4103 -1.2213 0.6428 0.427 Uiso 1 1 calc R . .
H48B H 1.3432 -1.1454 0.6212 0.427 Uiso 1 1 calc R . .
H48C H 1.4258 -1.1054 0.6434 0.427 Uiso 1 1 calc R . .
C49 C 1.2575(6) -0.9585(9) 0.5202(5) 0.051(3) Uani 1 1 d . . .
H49A H 1.2896 -0.9034 0.5280 0.061 Uiso 1 1 calc R . .
C50 C 1.0737(7) -0.6128(8) 0.5233(5) 0.047(3) Uani 1 1 d . . .
H50A H 1.1205 -0.6203 0.5165 0.056 Uiso 1 1 calc R . .
H50B H 1.0787 -0.5577 0.5500 0.056 Uiso 1 1 calc R . .
C51 C 1.0088(6) -0.5941(9) 0.4673(5) 0.043(3) Uani 1 1 d . . .
H51A H 1.0185 -0.5327 0.4500 0.051 Uiso 1 1 calc R . .
H51B H 1.0066 -0.6491 0.4411 0.051 Uiso 1 1 calc R . .
C52 C 0.8818(6) -0.6503(8) 0.4513(4) 0.037(2) Uani 1 1 d . . .
C53 C 0.8128(6) -0.6384(7) 0.4677(4) 0.038(2) Uani 1 1 d . . .
H53A H 0.8270 -0.6275 0.5086 0.046 Uiso 1 1 calc R . .
H53B H 0.7829 -0.5817 0.4476 0.046 Uiso 1 1 calc R . .
C54 C 0.7042(6) -0.7284(8) 0.4611(5) 0.039(3) Uani 1 1 d . . .
H54A H 0.6741 -0.6715 0.4416 0.046 Uiso 1 1 calc R . .
H54B H 0.7136 -0.7227 0.5018 0.046 Uiso 1 1 calc R . .
C55 C 0.6624(8) -0.8315(9) 0.4366(5) 0.039(3) Uani 1 1 d . . .
C56 C 0.5656(7) -0.7871(10) 0.4749(5) 0.056(3) Uani 1 1 d . . .
H56A H 0.5953 -0.7250 0.4844 0.067 Uiso 1 1 calc R . .
C57 C 0.5738(9) -0.8360(12) 0.5307(6) 0.079(5) Uani 1 1 d . . .
H57A H 0.6256 -0.8515 0.5510 0.118 Uiso 1 1 calc R . .
H57B H 0.5449 -0.8969 0.5237 0.118 Uiso 1 1 calc R . .
H57C H 0.5562 -0.7910 0.5534 0.118 Uiso 1 1 calc R . .
C58 C 0.4853(7) -0.7551(12) 0.4388(7) 0.075(4) Uani 1 1 d . . .
H58A H 0.4851 -0.7242 0.4039 0.112 Uiso 1 1 calc R . .
H58B H 0.4673 -0.7080 0.4601 0.112 Uiso 1 1 calc R . .
H58C H 0.4534 -0.8133 0.4297 0.112 Uiso 1 1 calc R . .
C59 C 0.5649(6) -0.9518(8) 0.4255(6) 0.046(3) Uani 1 1 d . . .
H59A H 0.5222 -0.9539 0.4386 0.055 Uiso 1 1 calc R . .
C60 C 0.5320(8) -0.9636(11) 0.3593(6) 0.074(4) Uani 1 1 d . . .
H60A H 0.5089 -1.0286 0.3498 0.111 Uiso 1 1 calc R . .
H60B H 0.5715 -0.9576 0.3441 0.111 Uiso 1 1 calc R . .
H60C H 0.4954 -0.9121 0.3433 0.111 Uiso 1 1 calc R . .
C61 C 0.6133(8) -1.0395(11) 0.4526(7) 0.078(5) Uani 1 1 d . . .
H61A H 0.5864 -1.1008 0.4387 0.117 Uiso 1 1 calc R . .
H61B H 0.6267 -1.0359 0.4935 0.117 Uiso 1 1 calc R . .
H61C H 0.6578 -1.0381 0.4431 0.117 Uiso 1 1 calc R . .
C62 C 1.1284(7) -0.8697(8) 0.3825(5) 0.050(3) Uani 1 1 d . . .
H62A H 1.1647 -0.9092 0.4122 0.060 Uiso 1 1 calc R . .
H62B H 1.1474 -0.8589 0.3516 0.060 Uiso 1 1 calc R . .
C63 C 1.0550(6) -0.9227(9) 0.3608(5) 0.050(3) Uani 1 1 d . . .
H63A H 1.0621 -0.9876 0.3456 0.060 Uiso 1 1 calc R . .
H63B H 1.0384 -0.9350 0.3928 0.060 Uiso 1 1 calc R . .
C64 C 0.9300(7) -0.8598(8) 0.3200(5) 0.043(3) Uani 1 1 d . . .
C65 C 0.8735(6) -0.7979(10) 0.2741(5) 0.052(3) Uani 1 1 d . . .
H65A H 0.8957 -0.7345 0.2691 0.062 Uiso 1 1 calc R . .
H65B H 0.8576 -0.8338 0.2379 0.062 Uiso 1 1 calc R . .
C66 C 0.7511(7) -0.7266(9) 0.2492(5) 0.048(3) Uani 1 1 d . . .
H66A H 0.7296 -0.7673 0.2150 0.058 Uiso 1 1 calc R . .
H66B H 0.7693 -0.6643 0.2386 0.058 Uiso 1 1 calc R . .
C67 C 0.6936(7) -0.7050(9) 0.2754(6) 0.042(3) Uani 1 1 d . . .
C68 C 0.5739(8) -0.6297(9) 0.2701(6) 0.051(3) Uani 1 1 d . . .
H68A H 0.5341 -0.5938 0.2402 0.062 Uiso 1 1 calc R . .
C69 C 0.5393(9) -0.7221(11) 0.2849(7) 0.082(5) Uani 1 1 d . . .
H69A H 0.5205 -0.7647 0.2518 0.123 Uiso 1 1 calc R . .
H69B H 0.4989 -0.7029 0.2973 0.123 Uiso 1 1 calc R . .
H69C H 0.5765 -0.7580 0.3152 0.123 Uiso 1 1 calc R . .
C70 C 0.6046(9) -0.5593(10) 0.3194(6) 0.074(5) Uani 1 1 d . . .
H70A H 0.6258 -0.5016 0.3077 0.111 Uiso 1 1 calc R . .
H70B H 0.6426 -0.5929 0.3502 0.111 Uiso 1 1 calc R . .
H70C H 0.5650 -0.5380 0.3322 0.111 Uiso 1 1 calc R . .
C71 C 0.6175(8) -0.6239(9) 0.1859(5) 0.054(3) Uani 1 1 d . . .
H71A H 0.6589 -0.6488 0.1749 0.064 Uiso 1 1 calc R . .
C72 C 0.6208(9) -0.5074(9) 0.1852(6) 0.068(4) Uani 1 1 d . . .
H72A H 0.6670 -0.4849 0.2133 0.101 Uiso 1 1 calc R . .
H72B H 0.5795 -0.4802 0.1940 0.101 Uiso 1 1 calc R . .
H72C H 0.6179 -0.4849 0.1479 0.101 Uiso 1 1 calc R . .
C73 C 0.5464(8) -0.6641(9) 0.1428(6) 0.064(4) Uani 1 1 d . . .
H73A H 0.5461 -0.7362 0.1452 0.097 Uiso 1 1 calc R . .
H73B H 0.5433 -0.6444 0.1050 0.097 Uiso 1 1 calc R . .
H73C H 0.5042 -0.6374 0.1506 0.097 Uiso 1 1 calc R . .
C74 C 1.0670(6) -1.0295(9) 0.5671(5) 0.049(3) Uani 1 1 d . . .
H74A H 1.1078 -0.9939 0.5955 0.059 Uiso 1 1 calc R . .
H74B H 1.0743 -1.1011 0.5745 0.059 Uiso 1 1 calc R . .
C75 C 0.9950(6) -0.9982(8) 0.5710(5) 0.038(3) Uani 1 1 d . . .
H75A H 0.9970 -1.0062 0.6102 0.046 Uiso 1 1 calc R . .
H75B H 0.9867 -0.9274 0.5611 0.046 Uiso 1 1 calc R . .
C76 C 0.8840(6) -1.0212(8) 0.4850(5) 0.034(3) Uani 1 1 d . . .
C77 C 0.8275(7) -1.0990(9) 0.4458(4) 0.052(3) Uani 1 1 d . . .
H77A H 0.8534 -1.1587 0.4401 0.063 Uiso 1 1 calc R . .
H77B H 0.7905 -1.1186 0.4622 0.063 Uiso 1 1 calc R . .
C78 C 0.7457(7) -1.1124(8) 0.3517(4) 0.052(3) Uani 1 1 d . . .
H78A H 0.7071 -1.1389 0.3647 0.062 Uiso 1 1 calc R . .
H78B H 0.7740 -1.1684 0.3447 0.062 Uiso 1 1 calc R . .
C79 C 0.7112(7) -1.0514(8) 0.2978(5) 0.041(3) Uani 1 1 d . . .
C80 C 0.6318(8) -1.0332(10) 0.1970(5) 0.058(4) Uani 1 1 d . . .
H80A H 0.5994 -1.0805 0.1689 0.069 Uiso 1 1 calc R . .
C81 C 0.5804(10) -0.9524(12) 0.2054(6) 0.084(5) Uani 1 1 d . . .
H81A H 0.5462 -0.9821 0.2213 0.127 Uiso 1 1 calc R . .
H81B H 0.5526 -0.9222 0.1691 0.127 Uiso 1 1 calc R . .
H81C H 0.6097 -0.9018 0.2310 0.127 Uiso 1 1 calc R . .
C82 C 0.6891(12) -0.9969(10) 0.1719(6) 0.099(7) Uani 1 1 d . . .
H82A H 0.7189 -1.0527 0.1681 0.149 Uiso 1 1 calc R . .
H82B H 0.7208 -0.9472 0.1968 0.149 Uiso 1 1 calc R . .
H82C H 0.6637 -0.9676 0.1349 0.149 Uiso 1 1 calc R . .
C83 C 0.6520(10) -1.2032(10) 0.2451(7) 0.084(5) Uani 1 1 d . . .
H83A H 0.6841 -1.2333 0.2813 0.100 Uiso 1 1 calc R . .
C84 C 0.6725(17) -1.2499(11) 0.1997(9) 0.167(13) Uani 1 1 d . . .
H84A H 0.7247 -1.2387 0.2068 0.250 Uiso 1 1 calc R . .
H84B H 0.6432 -1.2209 0.1634 0.250 Uiso 1 1 calc R . .
H84C H 0.6629 -1.3210 0.1989 0.250 Uiso 1 1 calc R . .
C85 C 0.5677(14) -1.2237(16) 0.2401(9) 0.139(9) Uani 1 1 d . . .
H85A H 0.5589 -1.1940 0.2723 0.209 Uiso 1 1 calc R . .
H85B H 0.5591 -1.2950 0.2398 0.209 Uiso 1 1 calc R . .
H85C H 0.5342 -1.1946 0.2053 0.209 Uiso 1 1 calc R . .
Ce2 Ce 0.76227(3) -0.65822(5) 0.05730(3) 0.0440(2) Uani 1 1 d . . .
N7 N 0.6316(7) -0.7757(8) 0.0599(5) 0.055(3) Uani 1 1 d . . .
O13 O 0.6825(5) -0.7576(5) 0.1057(3) 0.0435(19) Uani 1 1 d . . .
O14 O 0.6308(5) -0.7437(6) 0.0138(4) 0.060(2) Uani 1 1 d . . .
O15 O 0.5768(5) -0.8337(7) 0.0601(4) 0.068(3) Uani 1 1 d . . .
N8 N 0.6948(7) -0.6596(8) -0.0713(5) 0.057(3) Uani 1 1 d . . .
O16 O 0.7386(6) -0.7256(6) -0.0448(4) 0.065(3) Uani 1 1 d . . .
O17 O 0.6848(6) -0.5823(8) -0.0435(4) 0.065(3) Uani 1 1 d . . .
O18 O 0.6614(7) -0.6666(7) -0.1240(5) 0.087(3) Uani 1 1 d . . .
N9 N 0.6899(7) -0.4625(8) 0.0652(5) 0.061(3) Uani 1 1 d . . .
O19 O 0.6554(5) -0.5448(7) 0.0641(4) 0.060(2) Uani 1 1 d . . .
O20 O 0.7500(6) -0.4626(5) 0.0573(4) 0.051(2) Uani 1 1 d . . .
O21 O 0.6573(7) -0.3810(7) 0.0686(5) 0.088(3) Uani 1 1 d . . .
N10 N 0.8577(11) -0.5725(8) 0.1746(6) 0.072(4) Uani 1 1 d . . .
O22 O 0.7894(6) -0.5933(6) 0.1612(4) 0.056(3) Uani 1 1 d . . .
O23 O 0.8859(5) -0.5850(6) 0.1341(4) 0.062(2) Uani 1 1 d . . .
O24 O 0.9024(7) -0.5476(9) 0.2216(5) 0.088(3) Uani 1 1 d . . .
N11 N 0.9043(6) -0.6427(8) 0.0269(4) 0.048(3) Uani 1 1 d . . .
O25 O 0.8561(5) -0.5726(6) 0.0140(4) 0.047(2) Uani 1 1 d . . .
O26 O 0.8880(5) -0.7248(6) 0.0434(4) 0.053(2) Uani 1 1 d . . .
O27 O 0.9679(6) -0.6293(7) 0.0213(5) 0.069(3) Uani 1 1 d . . .
N12 N 0.8215(7) -0.8648(8) 0.1081(5) 0.057(3) Uani 1 1 d . . .
O28 O 0.8398(5) -0.7866(6) 0.1367(4) 0.055(2) Uani 1 1 d . . .
O29 O 0.7764(4) -0.8637(5) 0.0578(3) 0.0427(19) Uani 1 1 d . . .
O30 O 0.8502(6) -0.9458(7) 0.1309(4) 0.075(3) Uani 1 1 d . . .
O31 O 0.8576(6) -1.2800(8) 0.3119(5) 0.091(4) Uani 1 1 d . . .
C86 C 0.8109(11) -1.4277(18) 0.3521(14) 0.173(14) Uani 1 1 d . . .
C87 C 0.8527(16) -1.3964(14) 0.3163(15) 0.179(13) Uani 1 1 d . . .
C88 C 0.9002(12) -1.2448(14) 0.2780(10) 0.113(7) Uani 1 1 d . . .
C89 C 0.8925(11) -1.1333(17) 0.2811(9) 0.117(7) Uani 1 1 d . . .
O32 O 0.9983(8) -0.8143(14) 0.2068(5) 0.134(5) Uani 1 1 d . . .
C90 C 1.0372(11) -0.7418(17) 0.1862(9) 0.115(7) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O10 Ce1 O6 88.6(3) . . ?
O10 Ce1 O7 79.1(3) . . ?
O6 Ce1 O7 156.4(2) . . ?
O10 Ce1 O4 79.0(3) . . ?
O6 Ce1 O4 123.5(3) . . ?
O7 Ce1 O4 74.1(3) . . ?
O10 Ce1 O12 123.7(3) . . ?
O6 Ce1 O12 82.3(3) . . ?
O7 Ce1 O12 87.8(3) . . ?
O4 Ce1 O12 148.2(3) . . ?
O10 Ce1 O9 151.9(3) . . ?
O6 Ce1 O9 76.7(3) . . ?
O7 Ce1 O9 122.2(3) . . ?
O4 Ce1 O9 89.2(3) . . ?
O12 Ce1 O9 78.5(3) . . ?
O10 Ce1 O8 138.1(3) . . ?
O6 Ce1 O8 133.3(3) . . ?
O7 Ce1 O8 61.7(3) . . ?
O4 Ce1 O8 76.6(3) . . ?
O12 Ce1 O8 71.9(3) . . ?
O9 Ce1 O8 60.6(3) . . ?
O10 Ce1 O11 63.1(3) . . ?
O6 Ce1 O11 73.7(3) . . ?
O7 Ce1 O11 82.8(3) . . ?
O4 Ce1 O11 138.7(3) . . ?
O12 Ce1 O11 60.9(3) . . ?
O9 Ce1 O11 132.1(3) . . ?
O8 Ce1 O11 121.3(2) . . ?
O10 Ce1 O5 80.8(3) . . ?
O6 Ce1 O5 60.9(2) . . ?
O7 Ce1 O5 135.1(3) . . ?
O4 Ce1 O5 62.8(2) . . ?
O12 Ce1 O5 136.3(3) . . ?
O9 Ce1 O5 71.1(3) . . ?
O8 Ce1 O5 116.0(2) . . ?
O11 Ce1 O5 122.0(2) . . ?
C3 O1 C50 115.3(9) . . ?
C19 O2 C62 116.4(8) . . ?
C35 O3 C74 111.5(8) . . ?
C52 O4 Ce1 125.8(7) . . ?
C54 O5 C53 112.0(8) . . ?
C54 O5 Ce1 123.8(6) . . ?
C53 O5 Ce1 121.3(5) . . ?
C55 O6 Ce1 130.5(8) . . ?
C64 O7 Ce1 128.0(8) . . ?
C65 O8 C66 113.8(8) . . ?
C65 O8 Ce1 123.2(6) . . ?
C66 O8 Ce1 122.4(6) . . ?
C67 O9 Ce1 127.2(8) . . ?
C76 O10 Ce1 125.7(7) . . ?
C78 O11 C77 109.9(8) . . ?
C78 O11 Ce1 124.6(6) . . ?
C77 O11 Ce1 124.7(7) . . ?
C79 O12 Ce1 127.7(8) . . ?
C52 N1 C51 123.3(9) . . ?
C55 N2 C56 124.6(11) . . ?
C55 N2 C59 120.5(11) . . ?
C56 N2 C59 114.7(10) . . ?
C64 N3 C63 122.8(11) . . ?
C67 N4 C71 122.3(10) . . ?
C67 N4 C68 121.7(10) . . ?
C71 N4 C68 115.9(9) . . ?
C76 N5 C75 124.0(10) . . ?
C79 N6 C80 123.1(10) . . ?
C79 N6 C83 121.2(11) . . ?
C80 N6 C83 115.7(10) . . ?
C34 C1 C18 112.6(9) . . ?
C34 C1 C2 110.5(8) . . ?
C18 C1 C2 108.7(9) . . ?
C17 C2 C3 120.0(11) . . ?
C17 C2 C1 121.3(10) . . ?
C3 C2 C1 118.7(10) . . ?
C2 C3 O1 120.5(10) . . ?
C2 C3 C4 119.6(12) . . ?
O1 C3 C4 119.7(12) . . ?
C10 C4 C3 115.4(12) . . ?
C10 C4 C5 120.8(13) . . ?
C3 C4 C5 123.0(14) . . ?
C6 C5 C7 109.1(17) . . ?
C6 C5 C4 113.0(15) . . ?
C7 C5 C4 112.7(16) . . ?
C6 C5 C8 105.6(19) . . ?
C7 C5 C8 103.7(15) . . ?
C4 C5 C8 112.2(14) . . ?
C9 C8 C5 112.9(19) . . ?
C11 C10 C4 125.7(14) . . ?
C10 C11 C17 118.2(13) . . ?
C10 C11 C12 126.9(16) . . ?
C17 C11 C12 114.6(15) . . ?
C14 C12 C15 105(2) . . ?
C14 C12 C11 111.7(14) . . ?
C15 C12 C11 117.7(17) . . ?
C14 C12 C13 101.3(19) . . ?
C15 C12 C13 113.0(19) . . ?
C11 C12 C13 106.8(15) . . ?
C12 C15 C16 103(2) . . ?
C2 C17 C11 120.8(12) . . ?
C33 C18 C19 116.9(10) . . ?
C33 C18 C1 122.1(10) . . ?
C19 C18 C1 120.9(9) . . ?
C20 C19 C18 122.4(10) . . ?
C20 C19 O2 120.4(10) . . ?
C18 C19 O2 117.2(9) . . ?
C26 C20 C19 116.7(11) . . ?
C26 C20 C21 121.6(12) . . ?
C19 C20 C21 121.8(12) . . ?
C24 C21 C23 112.3(14) . . ?
C24 C21 C22 106.8(13) . . ?
C23 C21 C22 108.4(13) . . ?
C24 C21 C20 112.0(12) . . ?
C23 C21 C20 109.6(12) . . ?
C22 C21 C20 107.6(12) . . ?
C21 C24 C25 117.5(13) . . ?
C20 C26 C27 124.9(12) . . ?
C26 C27 C33 116.7(12) . . ?
C26 C27 C28 124.7(12) . . ?
C33 C27 C28 118.5(12) . . ?
C31 C28 C29 115.6(17) . . ?
C31 C28 C27 108.2(17) . . ?
C29 C28 C27 111.1(13) . . ?
C31 C28 C30 111.4(18) . . ?
C29 C28 C30 97(2) . . ?
C27 C28 C30 113.8(15) . . ?
C28 C31 C32 114(2) . . ?
C18 C33 C27 122.1(11) . . ?
C49 C34 C35 119.7(10) . . ?
C49 C34 C1 121.3(9) . . ?
C35 C34 C1 118.8(9) . . ?
O3 C35 C36 124.9(9) . . ?
O3 C35 C34 116.1(9) . . ?
C36 C35 C34 118.9(10) . . ?
C35 C36 C42 116.9(11) . . ?
C35 C36 C37 125.8(11) . . ?
C42 C36 C37 117.3(10) . . ?
C40 C37 C36 109.2(14) . . ?
C40 C37 C39 115.9(19) . . ?
C36 C37 C39 114.7(10) . . ?
C40 C37 C38 102(2) . . ?
C36 C37 C38 108.4(11) . . ?
C39 C37 C38 105.7(10) . . ?
C41 C40 C37 111(3) . . ?
C43 C42 C36 126.1(10) . . ?
C42 C43 C49 113.0(11) . . ?
C42 C43 C44 121.5(11) . . ?
C49 C43 C44 125.5(12) . . ?
C43 C44 C45 109.6(15) . . ?
C43 C44 C47 111.7(15) . . ?
C45 C44 C47 100.4(18) . . ?
C43 C44 C46 109.4(17) . . ?
C45 C44 C46 95.1(17) . . ?
C47 C44 C46 127.6(19) . . ?
C44 C47 C48 116(3) . . ?
C34 C49 C43 125.0(11) . . ?
O1 C50 C51 104.3(9) . . ?
N1 C51 C50 113.8(9) . . ?
O4 C52 N1 120.6(9) . . ?
O4 C52 C53 122.1(10) . . ?
N1 C52 C53 117.3(9) . . ?
O5 C53 C52 105.8(8) . . ?
O5 C54 C55 106.2(8) . . ?
O6 C55 N2 124.4(12) . . ?
O6 C55 C54 116.1(10) . . ?
N2 C55 C54 119.5(11) . . ?
N2 C56 C57 108.2(11) . . ?
N2 C56 C58 114.3(11) . . ?
C57 C56 C58 114.9(12) . . ?
C61 C59 N2 113.4(11) . . ?
C61 C59 C60 110.9(12) . . ?
N2 C59 C60 113.0(10) . . ?
O2 C62 C63 106.6(9) . . ?
N3 C63 C62 114.4(10) . . ?
O7 C64 N3 123.1(11) . . ?
O7 C64 C65 117.3(11) . . ?
N3 C64 C65 119.6(10) . . ?
O8 C65 C64 108.1(9) . . ?
O8 C66 C67 107.5(9) . . ?
O9 C67 N4 121.5(11) . . ?
O9 C67 C66 119.1(12) . . ?
N4 C67 C66 119.3(11) . . ?
C70 C68 N4 111.4(11) . . ?
C70 C68 C69 112.9(12) . . ?
N4 C68 C69 110.7(9) . . ?
N4 C71 C73 114.4(11) . . ?
N4 C71 C72 108.7(10) . . ?
C73 C71 C72 112.2(11) . . ?
O3 C74 C75 108.6(9) . . ?
N5 C75 C74 112.0(9) . . ?
O10 C76 N5 123.0(10) . . ?
O10 C76 C77 120.3(9) . . ?
N5 C76 C77 116.7(9) . . ?
O11 C77 C76 104.1(9) . . ?
O11 C78 C79 106.7(9) . . ?
O12 C79 N6 118.5(11) . . ?
O12 C79 C78 119.3(10) . . ?
N6 C79 C78 122.2(10) . . ?
N6 C80 C82 111.1(12) . . ?
N6 C80 C81 111.7(11) . . ?
C82 C80 C81 115.3(12) . . ?
C84 C83 N6 112.1(14) . . ?
C84 C83 C85 113.9(17) . . ?
N6 C83 C85 110.0(15) . . ?
O16 Ce2 O19 113.4(3) . . ?
O16 Ce2 O22 178.5(3) . . ?
O19 Ce2 O22 68.1(3) . . ?
O16 Ce2 O20 111.1(3) . . ?
O19 Ce2 O20 49.3(3) . . ?
O22 Ce2 O20 69.9(3) . . ?
O16 Ce2 O13 110.6(3) . . ?
O19 Ce2 O13 70.3(3) . . ?
O22 Ce2 O13 69.6(3) . . ?
O20 Ce2 O13 115.9(2) . . ?
O16 Ce2 O14 68.4(3) . . ?
O19 Ce2 O14 67.5(3) . . ?
O22 Ce2 O14 112.4(3) . . ?
O20 Ce2 O14 111.1(3) . . ?
O13 Ce2 O14 48.8(3) . . ?
O16 Ce2 O17 49.2(3) . . ?
O19 Ce2 O17 69.4(3) . . ?
O22 Ce2 O17 132.2(3) . . ?
O20 Ce2 O17 66.2(3) . . ?
O13 Ce2 O17 114.4(3) . . ?
O14 Ce2 O17 68.7(3) . . ?
O16 Ce2 O28 111.9(3) . . ?
O19 Ce2 O28 125.0(3) . . ?
O22 Ce2 O28 66.7(3) . . ?
O20 Ce2 O28 132.2(3) . . ?
O13 Ce2 O28 65.8(3) . . ?
O14 Ce2 O28 103.4(3) . . ?
O17 Ce2 O28 160.8(3) . . ?
O16 Ce2 O23 130.0(3) . . ?
O19 Ce2 O23 105.1(3) . . ?
O22 Ce2 O23 49.0(3) . . ?
O20 Ce2 O23 72.0(3) . . ?
O13 Ce2 O23 111.6(3) . . ?
O14 Ce2 O23 160.1(3) . . ?
O17 Ce2 O23 127.5(3) . . ?
O28 Ce2 O23 64.7(3) . . ?
O16 Ce2 O25 69.9(3) . . ?
O19 Ce2 O25 115.9(3) . . ?
O22 Ce2 O25 109.7(3) . . ?
O20 Ce2 O25 69.2(2) . . ?
O13 Ce2 O25 173.2(3) . . ?
O14 Ce2 O25 134.8(3) . . ?
O17 Ce2 O25 71.2(3) . . ?
O28 Ce2 O25 107.6(3) . . ?
O23 Ce2 O25 65.1(3) . . ?
O16 Ce2 O26 67.2(3) . . ?
O19 Ce2 O26 163.4(3) . . ?
O22 Ce2 O26 111.3(3) . . ?
O20 Ce2 O26 114.3(3) . . ?
O13 Ce2 O26 125.8(2) . . ?
O14 Ce2 O26 124.9(3) . . ?
O17 Ce2 O26 103.2(3) . . ?
O28 Ce2 O26 66.1(3) . . ?
O23 Ce2 O26 66.8(3) . . ?
O25 Ce2 O26 47.8(2) . . ?
O16 Ce2 O29 69.0(2) . . ?
O19 Ce2 O29 131.1(2) . . ?
O22 Ce2 O29 109.9(2) . . ?
O20 Ce2 O29 179.5(3) . . ?
O13 Ce2 O29 64.3(2) . . ?
O14 Ce2 O29 69.4(2) . . ?
O17 Ce2 O29 114.1(3) . . ?
O28 Ce2 O29 47.5(2) . . ?
O23 Ce2 O29 107.6(3) . . ?
O25 Ce2 O29 110.4(2) . . ?
O26 Ce2 O29 65.3(2) . . ?
O14 N7 O13 123.3(12) . . ?
O14 N7 O15 117.8(12) . . ?
O13 N7 O15 118.9(10) . . ?
O14 N7 Ce2 61.8(7) . . ?
O13 N7 Ce2 61.6(6) . . ?
O15 N7 Ce2 175.4(8) . . ?
N7 O13 Ce2 93.8(7) . . ?
N7 O14 Ce2 93.9(8) . . ?
O16 N8 O18 120.7(11) . . ?
O16 N8 O17 118.6(11) . . ?
O18 N8 O17 120.7(11) . . ?
O16 N8 Ce2 58.4(6) . . ?
O18 N8 Ce2 173.6(9) . . ?
O17 N8 Ce2 60.7(6) . . ?
N8 O16 Ce2 97.6(7) . . ?
N8 O17 Ce2 94.0(7) . . ?
O20 N9 O21 121.3(11) . . ?
O20 N9 O19 120.1(9) . . ?
O21 N9 O19 118.2(11) . . ?
O20 N9 Ce2 60.7(5) . . ?
O21 N9 Ce2 178.1(9) . . ?
O19 N9 Ce2 59.8(5) . . ?
N9 O19 Ce2 95.0(6) . . ?
N9 O20 Ce2 95.1(6) . . ?
O24 N10 O22 128.3(12) . . ?
O24 N10 O23 115.7(16) . . ?
O22 N10 O23 115.9(13) . . ?
N10 O22 Ce2 99.2(7) . . ?
N10 O23 Ce2 95.8(9) . . ?
O26 N11 O25 118.9(10) . . ?
O26 N11 O27 121.0(10) . . ?
O25 N11 O27 120.1(10) . . ?
N11 O25 Ce2 96.7(6) . . ?
N11 O26 Ce2 95.3(7) . . ?
O28 N12 O29 121.6(10) . . ?
O28 N12 O30 118.1(12) . . ?
O29 N12 O30 120.3(12) . . ?
N12 O28 Ce2 98.1(7) . . ?
N12 O29 Ce2 92.8(6) . . ?
C88 O31 C87 115.0(16) . . ?
C86 C87 O31 113(2) . . ?
O31 C88 C89 101.9(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O10 2.403(9) . ?
Ce1 O6 2.418(8) . ?
Ce1 O7 2.420(9) . ?
Ce1 O4 2.426(8) . ?
Ce1 O12 2.461(8) . ?
Ce1 O9 2.481(8) . ?
Ce1 O8 2.547(7) . ?
Ce1 O11 2.554(6) . ?
Ce1 O5 2.596(7) . ?
O1 C3 1.399(14) . ?
O1 C50 1.484(13) . ?
O2 C19 1.414(12) . ?
O2 C62 1.480(13) . ?
O3 C35 1.367(13) . ?
O3 C74 1.445(13) . ?
O4 C52 1.265(12) . ?
O5 C54 1.390(11) . ?
O5 C53 1.440(11) . ?
O6 C55 1.255(15) . ?
O7 C64 1.265(13) . ?
O8 C65 1.409(12) . ?
O8 C66 1.444(12) . ?
O9 C67 1.221(14) . ?
O10 C76 1.307(13) . ?
O11 C78 1.415(12) . ?
O11 C77 1.418(12) . ?
O12 C79 1.253(13) . ?
N1 C52 1.329(13) . ?
N1 C51 1.431(14) . ?
N2 C55 1.258(16) . ?
N2 C56 1.485(16) . ?
N2 C59 1.495(14) . ?
N3 C64 1.348(16) . ?
N3 C63 1.373(14) . ?
N4 C67 1.313(15) . ?
N4 C71 1.473(14) . ?
N4 C68 1.494(14) . ?
N5 C76 1.319(13) . ?
N5 C75 1.447(13) . ?
N6 C79 1.307(14) . ?
N6 C80 1.472(15) . ?
N6 C83 1.506(16) . ?
C1 C34 1.500(14) . ?
C1 C18 1.529(14) . ?
C1 C2 1.598(15) . ?
C2 C17 1.358(15) . ?
C2 C3 1.391(17) . ?
C3 C4 1.427(17) . ?
C4 C10 1.372(19) . ?
C4 C5 1.56(2) . ?
C5 C6 1.48(3) . ?
C5 C7 1.52(2) . ?
C5 C8 1.62(3) . ?
C8 C9 1.57(3) . ?
C10 C11 1.32(2) . ?
C11 C17 1.38(2) . ?
C11 C12 1.56(2) . ?
C12 C14 1.55(3) . ?
C12 C15 1.56(3) . ?
C12 C13 1.58(3) . ?
C15 C16 1.61(3) . ?
C18 C33 1.349(14) . ?
C18 C19 1.400(14) . ?
C19 C20 1.398(16) . ?
C20 C26 1.314(18) . ?
C20 C21 1.616(18) . ?
C21 C24 1.45(2) . ?
C21 C23 1.53(2) . ?
C21 C22 1.594(18) . ?
C24 C25 1.48(2) . ?
C26 C27 1.372(18) . ?
C27 C33 1.406(15) . ?
C27 C28 1.56(2) . ?
C28 C31 1.44(2) . ?
C28 C29 1.54(2) . ?
C28 C30 1.57(3) . ?
C31 C32 1.50(3) . ?
C34 C49 1.347(14) . ?
C34 C35 1.454(14) . ?
C35 C36 1.404(15) . ?
C36 C42 1.417(18) . ?
C36 C37 1.514(17) . ?
C37 C40 1.43(3) . ?
C37 C39 1.518(17) . ?
C37 C38 1.689(16) . ?
C40 C41 1.43(4) . ?
C42 C43 1.408(18) . ?
C43 C49 1.422(16) . ?
C43 C44 1.460(17) . ?
C44 C45 1.52(3) . ?
C44 C47 1.55(3) . ?
C44 C46 1.55(3) . ?
C47 C48 1.616(19) . ?
C50 C51 1.525(16) . ?
C52 C53 1.517(14) . ?
C54 C55 1.594(16) . ?
C56 C57 1.492(19) . ?
C56 C58 1.538(17) . ?
C59 C61 1.491(18) . ?
C59 C60 1.550(18) . ?
C62 C63 1.487(16) . ?
C64 C65 1.508(16) . ?
C66 C67 1.489(16) . ?
C68 C70 1.490(18) . ?
C68 C69 1.501(18) . ?
C71 C73 1.501(18) . ?
C71 C72 1.549(16) . ?
C74 C75 1.471(15) . ?
C76 C77 1.562(16) . ?
C78 C79 1.508(15) . ?
C80 C82 1.52(2) . ?
C80 C81 1.517(19) . ?
C83 C84 1.46(2) . ?
C83 C85 1.59(3) . ?
Ce2 O16 2.582(9) . ?
Ce2 O19 2.588(8) . ?
Ce2 O22 2.601(9) . ?
Ce2 O20 2.609(7) . ?
Ce2 O13 2.610(7) . ?
Ce2 O14 2.615(9) . ?
Ce2 O17 2.625(9) . ?
Ce2 O28 2.636(9) . ?
Ce2 O23 2.643(9) . ?
Ce2 O25 2.650(7) . ?
Ce2 O26 2.691(9) . ?
Ce2 O29 2.742(7) . ?
N7 O14 1.221(12) . ?
N7 O13 1.233(13) . ?
N7 O15 1.300(13) . ?
N8 O16 1.231(13) . ?
N8 O18 1.244(14) . ?
N8 O17 1.289(13) . ?
N9 O20 1.231(13) . ?
N9 O21 1.268(12) . ?
N9 O19 1.271(13) . ?
N10 O24 1.227(16) . ?
N10 O22 1.258(17) . ?
N10 O23 1.309(13) . ?
N11 O26 1.244(12) . ?
N11 O25 1.267(12) . ?
N11 O27 1.280(14) . ?
N12 O28 1.238(13) . ?
N12 O29 1.246(13) . ?
N12 O30 1.249(12) . ?
O31 C88 1.442(19) . ?
O31 C87 1.56(2) . ?
C86 C87 1.45(4) . ?
C88 C89 1.49(3) . ?
O32 C90 1.42(2) . ?
