#------------------------------------------------------------------------------
#$Date: 2017-06-01 05:35:13 +0300 (Thu, 01 Jun 2017) $
#$Revision: 197124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043180.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_7043180
loop_
_publ_author_name
'Canaj, Angelos'
'Siczek, Milosz'
'Lis, Tadeusz'
'Murrie, Mark'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 A [Ce21] Keplerate
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01883E
_journal_year                    2017
_chemical_formula_sum            'C192 H248.6 Ce21 N21 O118.8'
_chemical_formula_weight         7694.02
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                106.55(3)
_cell_angle_beta                 106.55(3)
_cell_angle_gamma                106.55(3)
_cell_formula_units_Z            1
_cell_length_a                   20.830(5)
_cell_length_b                   20.830(5)
_cell_length_c                   20.830(5)
_cell_measurement_reflns_used    8345
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8128
_cell_measurement_theta_min      2.8494
_cell_volume                     7617(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Xcalibur R with Ruby CCD detector'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.866
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             3716
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         14429
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+35.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8254
_reflns_number_total             14429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01883e2.cif
_cod_data_source_block           at1875ta
_cod_original_cell_volume        7617(6)
_cod_original_formula_sum        'C192 H248.60 Ce21 N21 O118.80'
_cod_database_code               7043180
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.5000 0.5000 0.5000 0.0288(2) Uani 1 6 d S T P . .
Ce2 Ce 0.55593(3) 0.64327(3) 0.68506(3) 0.04101(14) Uani 1 1 d . . . . .
Ce3 Ce 0.64542(3) 0.46628(3) 0.43996(3) 0.04511(15) Uani 1 1 d . . . . .
Ce4 Ce 0.41938(3) 0.58388(3) 0.77862(3) 0.04657(16) Uani 1 1 d . . . . .
Ce5 Ce 0.77042(4) 0.77042(4) 0.77042(4) 0.0511(2) Uani 1 3 d S T P . .
O1 O 0.5988(4) 0.5988(4) 0.5988(4) 0.034(2) Uani 1 3 d S T P . .
O2 O 0.6007(3) 0.4694(3) 0.5304(3) 0.0347(12) Uani 1 1 d . . . . .
O3 O 0.5205(3) 0.5677(3) 0.7484(3) 0.0436(14) Uani 1 1 d . . . . .
H3 H 0.5567 0.5737 0.7856 0.052 Uiso 1 1 calc R U . . .
O4 O 0.6510(3) 0.7453(3) 0.6775(3) 0.0419(14) Uani 1 1 d . . . . .
H4 H 0.6413 0.7835 0.6828 0.050 Uiso 1 1 calc R U . . .
O5 O 0.4300(4) 0.6284(4) 0.6825(4) 0.0504(16) Uani 1 1 d . . . . .
H5 H 0.4229 0.6681 0.6884 0.060 Uiso 1 1 calc R U . . .
O6 O 0.6591(3) 0.3711(4) 0.4821(3) 0.0471(15) Uani 1 1 d . . . . .
H6 H 0.6514 0.3318 0.4474 0.057 Uiso 1 1 calc R U . . .
O1N O 0.4411(6) 0.6322(5) 0.9189(5) 0.083(3) Uani 1 1 d . . . . .
O2N O 0.5379(5) 0.6527(7) 0.8971(4) 0.108(4) Uani 1 1 d . . . . .
N1N N 0.5076(8) 0.6593(7) 0.9424(6) 0.084(4) Uani 1 1 d . . . . .
O3N O 0.5468(7) 0.6981(7) 1.0081(5) 0.117(4) Uani 1 1 d . . . . .
O10N O 0.4956(3) 0.6709(3) 0.5905(3) 0.0390(13) Uani 1 1 d . . . . .
H10A H 0.4918 0.7106 0.6124 0.047 Uiso 0.5 1 calc R U P A 1
N4N N 0.4927(11) 0.7372(11) 0.6227(11) 0.070(5) Uiso 0.5 1 d . . P B 2
O11N O 0.5222(9) 0.7654(9) 0.6916(9) 0.077(5) Uiso 0.5 1 d . . P B 2
O12N O 0.4629(9) 0.7644(9) 0.5816(9) 0.071(4) Uiso 0.5 1 d . . P B 2
O2A O 0.2960(4) 0.5287(5) 0.7651(4) 0.076(3) Uani 1 1 d D . . . .
C1A C 0.1784(6) 0.4858(8) 0.7685(6) 0.075(4) Uani 1 1 d D . . . .
C2A C 0.2560(6) 0.5033(8) 0.7976(7) 0.076(4) Uani 1 1 d D . . . .
C3A C 0.2900(6) 0.4959(8) 0.8628(7) 0.083(4) Uani 1 1 d D . . . .
H3A H 0.3401 0.5089 0.8822 0.099 Uiso 1 1 calc R U . . .
C4A C 0.2489(8) 0.4697(10) 0.8963(8) 0.107(6) Uani 1 1 d D . . . .
H4A H 0.2718 0.4631 0.9379 0.129 Uiso 1 1 calc R U . . .
C5A C 0.1311(9) 0.4266(13) 0.9110(10) 0.139(8) Uani 1 1 d D . . . .
H5A H 0.1554 0.4222 0.9535 0.166 Uiso 1 1 calc R U . . .
C6A C 0.0595(9) 0.4094(13) 0.8887(10) 0.147(9) Uani 1 1 d D . . . .
H6A H 0.0338 0.3939 0.9151 0.176 Uiso 1 1 calc R U . . .
C7A C 0.0247(9) 0.4155(12) 0.8247(10) 0.131(7) Uani 1 1 d D . . . .
H7A H -0.0254 0.4029 0.8080 0.157 Uiso 1 1 calc R U . . .
C8A C 0.0605(7) 0.4390(10) 0.7854(8) 0.104(5) Uani 1 1 d D . . . .
H8A H 0.0347 0.4425 0.7429 0.124 Uiso 1 1 calc R U . . .
C9A C 0.1358(7) 0.4581(9) 0.8077(7) 0.087(4) Uani 1 1 d D . . . .
C10A C 0.1714(7) 0.4513(10) 0.8718(9) 0.100(5) Uani 1 1 d D . . . .
C11A C 0.1440(6) 0.4949(8) 0.7048(7) 0.077(4) Uani 1 1 d D . . . .
H11A H 0.0940 0.4828 0.6887 0.092 Uiso 1 1 calc R U . . .
N1A N 0.1778(5) 0.5192(6) 0.6667(5) 0.066(3) Uani 1 1 d D . . . .
C12A C 0.1431(5) 0.5338(6) 0.6029(5) 0.057(3) Uani 1 1 d D . . . .
C13A C 0.1275(7) 0.6007(8) 0.6272(7) 0.087(4) Uani 1 1 d D . . . .
H13A H 0.1050 0.6096 0.5854 0.131 Uiso 1 1 calc R U . . .
H13B H 0.0952 0.5934 0.6518 0.131 Uiso 1 1 calc R U . . .
H13C H 0.1724 0.6420 0.6599 0.131 Uiso 1 1 calc R U . . .
C14A C 0.0759(6) 0.4684(7) 0.5472(6) 0.079(4) Uani 1 1 d D . . . .
H14A H 0.0544 0.4793 0.5064 0.119 Uiso 1 1 calc R U . . .
H14B H 0.0889 0.4279 0.5308 0.119 Uiso 1 1 calc R U . . .
H14C H 0.0415 0.4563 0.5686 0.119 Uiso 1 1 calc R U . . .
C15A C 0.1991(5) 0.5506(7) 0.5686(6) 0.066(3) Uani 1 1 d D . . . .
O1A O 0.1810(4) 0.5648(4) 0.5150(4) 0.062(2) Uani 1 1 d . . . . .
O3A O 0.2516(6) 0.5269(6) 0.5873(6) 0.045(2) Uiso 0.6 1 d . . P . .
O4A O 0.2689(8) 0.5746(8) 0.6140(8) 0.038(3) Uiso 0.4 1 d . . P . .
O2D O 0.7404(10) 0.8760(9) 0.8202(10) 0.094(6) Uiso 0.5 1 d D . P B 1
C1D C 0.7469(11) 0.9830(10) 0.9061(13) 0.079(7) Uiso 0.5 1 d D . P B 1
C2D C 0.7747(14) 0.9470(11) 0.8567(15) 0.102(9) Uiso 0.5 1 d D . P B 1
C3D C 0.8342(13) 0.9863(12) 0.8441(15) 0.096(9) Uiso 0.5 1 d D . P B 1
H3D H 0.8477 0.9633 0.8081 0.115 Uiso 0.5 1 calc R U P B 1
C4D C 0.8706(16) 1.0584(13) 0.8863(17) 0.127(13) Uiso 0.5 1 d D . P B 1
H4D H 0.9129 1.0835 0.8821 0.152 Uiso 0.5 1 calc R U P B 1
C5D C 0.8838(17) 1.1755(13) 0.9760(18) 0.128(13) Uiso 0.5 1 d D . P B 1
H5D H 0.9279 1.2002 0.9746 0.154 Uiso 0.5 1 calc R U P B 1
C6D C 0.855(3) 1.2120(17) 1.014(3) 0.20(2) Uiso 0.5 1 d D . P B 1
H6D H 0.8712 1.2624 1.0285 0.246 Uiso 0.5 1 calc R U P B 1
C7D C 0.801(3) 1.1761(18) 1.032(3) 0.23(3) Uiso 0.5 1 d D . P B 1
H7D H 0.7909 1.2014 1.0696 0.275 Uiso 0.5 1 calc R U P B 1
C8D C 0.764(2) 1.1043(17) 0.995(2) 0.177(19) Uiso 0.5 1 d D . P B 1
H8D H 0.7235 1.0810 1.0025 0.213 Uiso 0.5 1 calc R U P B 1
C9D C 0.7855(15) 1.0632(11) 0.9461(16) 0.112(11) Uiso 0.5 1 d D . P B 1
C10D C 0.8475(15) 1.0991(12) 0.9376(17) 0.118(11) Uiso 0.5 1 d D . P B 1
C11D C 0.6853(11) 0.9456(9) 0.9161(12) 0.057(6) Uiso 0.5 1 d D . P B 1
H11D H 0.6715 0.9726 0.9495 0.069 Uiso 0.5 1 calc R U P B 1
N1D N 0.6466(9) 0.8763(9) 0.8820(10) 0.065(5) Uiso 0.5 1 d D . P B 1
C12D C 0.5815(10) 0.8384(9) 0.8911(10) 0.052(5) Uiso 0.5 1 d D . P B 1
C13D C 0.6014(16) 0.8387(16) 0.9658(12) 0.105(10) Uiso 0.5 1 d D . P B 1
H13D H 0.5580 0.8135 0.9711 0.157 Uiso 0.5 1 calc R U P B 1
H13E H 0.6341 0.8145 0.9731 0.157 Uiso 0.5 1 calc R U P B 1
H13F H 0.6247 0.8881 1.0013 0.157 Uiso 0.5 1 calc R U P B 1
C14D C 0.5295(16) 0.8738(18) 0.875(2) 0.128(16) Uiso 0.5 1 d D . P B 1
H14D H 0.4860 0.8496 0.8802 0.193 Uiso 0.5 1 calc R U P B 1
H14E H 0.5519 0.9242 0.9076 0.193 Uiso 0.5 1 calc R U P B 1
H14F H 0.5172 0.8703 0.8253 0.193 Uiso 0.5 1 calc R U P B 1
C15D C 0.5467(12) 0.7591(9) 0.8340(11) 0.065(6) Uiso 0.5 1 d D . P B 1
O1D O 0.5793(8) 0.7424(7) 0.7859(8) 0.048(3) Uiso 0.5 1 d . . P B 1
O3D O 0.4891(9) 0.7179(8) 0.8295(8) 0.066(4) Uiso 0.5 1 d . . P B 1
O2E O 0.4289(7) 0.7100(6) 0.8238(7) 0.047(3) Uiso 0.5 1 d D . P B 2
C1E C 0.4375(8) 0.8327(8) 0.8648(11) 0.053(5) Uiso 0.5 1 d D . P B 2
C2E C 0.3948(8) 0.7542(8) 0.8319(11) 0.055(5) Uiso 0.5 1 d D . P B 2
C3E C 0.3184(9) 0.7255(10) 0.8130(11) 0.053(5) Uiso 0.5 1 d D . P B 2
H3E H 0.2918 0.6753 0.7941 0.063 Uiso 0.5 1 calc R U P B 2
C4E C 0.2848(12) 0.7719(11) 0.8227(16) 0.098(9) Uiso 0.5 1 d D . P B 2
H4E H 0.2344 0.7529 0.8082 0.118 Uiso 0.5 1 calc R U P B 2
C5E C 0.2883(14) 0.8985(14) 0.863(2) 0.130(13) Uiso 0.5 1 d D . P B 2
H5E H 0.2377 0.8798 0.8458 0.156 Uiso 0.5 1 calc R U P B 2
C6E C 0.3265(15) 0.9706(15) 0.894(2) 0.134(14) Uiso 0.5 1 d D . P B 2
H6E H 0.3023 1.0010 0.9034 0.161 Uiso 0.5 1 calc R U P B 2
C7E C 0.4008(13) 1.0016(12) 0.9130(15) 0.084(8) Uiso 0.5 1 d D . P B 2
H7E H 0.4259 1.0520 0.9318 0.101 Uiso 0.5 1 calc R U P B 2
C8E C 0.4352(12) 0.9579(10) 0.9037(14) 0.081(7) Uiso 0.5 1 d D . P B 2
H8E H 0.4855 0.9782 0.9177 0.097 Uiso 0.5 1 calc R U P B 2
C9E C 0.3986(10) 0.8817(10) 0.8734(13) 0.075(7) Uiso 0.5 1 d D . P B 2
C10E C 0.3244(10) 0.8503(10) 0.8548(14) 0.079(7) Uiso 0.5 1 d D . P B 2
C11E C 0.5134(9) 0.8625(10) 0.8841(12) 0.051(5) Uiso 0.5 1 d D . P B 2
H11E H 0.5382 0.9130 0.9051 0.061 Uiso 0.5 1 calc R U P B 2
N1E N 0.5503(8) 0.8226(8) 0.8739(9) 0.047(4) Uiso 0.5 1 d D . P B 2
C12E C 0.6305(8) 0.8534(9) 0.8984(9) 0.052(5) Uiso 0.5 1 d D . P B 2
C13E C 0.6535(15) 0.9269(12) 0.8958(15) 0.086(9) Uiso 0.5 1 d D . P B 2
H13G H 0.7056 0.9480 0.9116 0.129 Uiso 0.5 1 calc R U P B 2
H13H H 0.6306 0.9223 0.8468 0.129 Uiso 0.5 1 calc R U P B 2
H13I H 0.6390 0.9578 0.9275 0.129 Uiso 0.5 1 calc R U P B 2
C14E C 0.6649(13) 0.8500(14) 0.9695(11) 0.084(8) Uiso 0.5 1 d D . P B 2
H14G H 0.7170 0.8701 0.9853 0.126 Uiso 0.5 1 calc R U P B 2
H14H H 0.6516 0.8775 1.0052 0.126 Uiso 0.5 1 calc R U P B 2
H14I H 0.6484 0.8000 0.9643 0.126 Uiso 0.5 1 calc R U P B 2
C15E C 0.6441(10) 0.7990(10) 0.8407(9) 0.051(5) Uiso 0.5 1 d D . P B 2
O1E O 0.5979(8) 0.7352(8) 0.8123(8) 0.051(3) Uiso 0.5 1 d . . P B 2
O3E O 0.7074(8) 0.8157(8) 0.8434(8) 0.067(4) Uiso 0.5 1 d . . P B 2
O1M O 0.3292(11) 0.6544(11) 0.7546(11) 0.097(6) Uiso 0.5 1 d . . P B 3
H1M H 0.3183 0.6743 0.7269 0.145 Uiso 0.5 1 d R U P B 3
C1M C 0.314(5) 0.686(5) 0.823(5) 0.34(5) Uiso 0.5 1 d . . P B 3
H1M1 H 0.3540 0.6946 0.8657 0.503 Uiso 0.5 1 calc R U P B 3
H1M2 H 0.2697 0.6523 0.8191 0.503 Uiso 0.5 1 calc R U P B 3
H1M3 H 0.3098 0.7315 0.8258 0.503 Uiso 0.5 1 calc R U P B 3
O2M O 0.4121(14) 0.7623(13) 0.6609(13) 0.125(8) Uiso 0.5 1 d D . P C 2
H2M H 0.4522 0.7887 0.6943 0.187 Uiso 0.5 1 calc R U P C 2
C2M C 0.358(2) 0.781(3) 0.679(2) 0.160(17) Uiso 0.5 1 d D . P C 2
H2M1 H 0.3617 0.7807 0.7254 0.240 Uiso 0.5 1 calc R U P C 2
H2M2 H 0.3107 0.7469 0.6422 0.240 Uiso 0.5 1 calc R U P C 2
H2M3 H 0.3646 0.8294 0.6803 0.240 Uiso 0.5 1 calc R U P C 2
O3M O 0.5659(14) 0.8455(14) 0.6657(14) 0.128(8) Uiso 0.5 1 d D . P D 3
H3M H 0.5270 0.8140 0.6337 0.192 Uiso 0.5 1 calc R U P D 3
C3M C 0.553(4) 0.901(3) 0.710(3) 0.24(3) Uiso 0.5 1 d D . P D 3
H3M1 H 0.5671 0.9017 0.7589 0.363 Uiso 0.5 1 calc R U P D 3
H3M2 H 0.5017 0.8910 0.6910 0.363 Uiso 0.5 1 calc R U P D 3
H3M3 H 0.5805 0.9471 0.7121 0.363 Uiso 0.5 1 calc R U P D 3
O4M O 0.6353(15) 0.8778(14) 0.6676(14) 0.136(9) Uiso 0.5 1 d D . P E 4
H4M H 0.6739 0.8946 0.6634 0.204 Uiso 0.5 1 calc R U P E 4
C4M C 0.622(2) 0.9349(18) 0.708(2) 0.138(14) Uiso 0.5 1 d D . P E 4
H4M1 H 0.6222 0.9306 0.7529 0.206 Uiso 0.5 1 calc R U P E 4
H4M2 H 0.5750 0.9324 0.6803 0.206 Uiso 0.5 1 calc R U P E 4
H4M3 H 0.6591 0.9808 0.7188 0.206 Uiso 0.5 1 calc R U P E 4
O1W O 0.368(2) 0.9778(18) 0.9388(19) 0.169(12) Uiso 0.5 1 d . . P F 5
O2W O 0.7586(15) 0.7806(15) 0.8976(16) 0.148(10) Uiso 0.5 1 d . . P G 6
O3W O 0.348(2) 0.727(2) 0.6526(19) 0.058(9) Uiso 0.2 1 d . . P H 7
O4W O 0.877(2) 0.877(2) 0.877(2) 0.110(15) Uiso 0.4 3 d S . P B 8
O5W O 0.851(3) 0.912(3) 0.849(3) 0.067(15) Uiso 0.1333 1 d . . P I 9
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
O2 Ce1 O2 180.0 6_666 3
O2 Ce1 O2 109.07(14) 6_666 5_666
O2 Ce1 O2 70.93(14) 3 5_666
O2 Ce1 O2 70.93(14) 6_666 2
O2 Ce1 O2 109.07(14) 3 2
O2 Ce1 O2 180.0 5_666 2
O2 Ce1 O2 109.07(14) 6_666 4_666
O2 Ce1 O2 70.93(14) 3 4_666
O2 Ce1 O2 109.07(14) 5_666 4_666
O2 Ce1 O2 70.93(14) 2 4_666
O2 Ce1 O2 70.93(14) 6_666 .
O2 Ce1 O2 109.07(14) 3 .
O2 Ce1 O2 70.94(14) 5_666 .
O2 Ce1 O2 109.06(14) 2 .
O2 Ce1 O2 180.0 4_666 .
O2 Ce1 O1 109.87(14) 6_666 .
O2 Ce1 O1 70.13(14) 3 .
O2 Ce1 O1 109.87(14) 5_666 .
O2 Ce1 O1 70.13(14) 2 .
O2 Ce1 O1 109.87(14) 4_666 .
O2 Ce1 O1 70.13(14) . .
O2 Ce1 O1 70.13(14) 6_666 4_666
O2 Ce1 O1 109.87(14) 3 4_666
O2 Ce1 O1 70.13(14) 5_666 4_666
O2 Ce1 O1 109.87(14) 2 4_666
O2 Ce1 O1 70.13(14) 4_666 4_666
O2 Ce1 O1 109.87(14) . 4_666
O1 Ce1 O1 180.0 . 4_666
O2 Ce1 Ce2 83.02(14) 6_666 5_666
O2 Ce1 Ce2 96.98(14) 3 5_666
O2 Ce1 Ce2 96.18(15) 5_666 5_666
O2 Ce1 Ce2 83.82(15) 2 5_666
O2 Ce1 Ce2 35.76(14) 4_666 5_666
O2 Ce1 Ce2 144.24(14) . 5_666
O1 Ce1 Ce2 144.03(4) . 5_666
O1 Ce1 Ce2 35.97(4) 4_666 5_666
O2 Ce1 Ce2 96.18(15) 6_666 6_666
O2 Ce1 Ce2 83.82(15) 3 6_666
O2 Ce1 Ce2 35.76(14) 5_666 6_666
O2 Ce1 Ce2 144.24(14) 2 6_666
O2 Ce1 Ce2 83.02(14) 4_666 6_666
O2 Ce1 Ce2 96.99(14) . 6_666
O1 Ce1 Ce2 144.03(4) . 6_666
O1 Ce1 Ce2 35.97(4) 4_666 6_666
Ce2 Ce1 Ce2 61.16(6) 5_666 6_666
O2 Ce1 Ce2 96.98(14) 6_666 2
O2 Ce1 Ce2 83.02(14) 3 2
O2 Ce1 Ce2 83.82(15) 5_666 2
O2 Ce1 Ce2 96.18(15) 2 2
O2 Ce1 Ce2 144.24(14) 4_666 2
O2 Ce1 Ce2 35.76(14) . 2
O1 Ce1 Ce2 35.97(4) . 2
O1 Ce1 Ce2 144.03(4) 4_666 2
Ce2 Ce1 Ce2 180.0 5_666 2
Ce2 Ce1 Ce2 118.84(6) 6_666 2
O2 Ce1 Ce2 83.82(15) 6_666 3
O2 Ce1 Ce2 96.18(15) 3 3
O2 Ce1 Ce2 144.24(14) 5_666 3
O2 Ce1 Ce2 35.76(14) 2 3
O2 Ce1 Ce2 96.98(14) 4_666 3
O2 Ce1 Ce2 83.01(14) . 3
O1 Ce1 Ce2 35.97(4) . 3
O1 Ce1 Ce2 144.03(4) 4_666 3
Ce2 Ce1 Ce2 118.84(6) 5_666 3
Ce2 Ce1 Ce2 180.0 6_666 3
Ce2 Ce1 Ce2 61.16(6) 2 3
O1D Ce2 O2 143.9(4) . 3
O1D Ce2 O1 144.6(4) . .
O2 Ce2 O1 71.2(2) 3 .
O1D Ce2 O10N 101.4(4) . .
O2 Ce2 O10N 77.6(2) 3 .
O1 Ce2 O10N 78.88(16) . .
O1D Ce2 O3 87.5(4) . .
O2 Ce2 O3 70.94(19) 3 .
O1 Ce2 O3 117.04(15) . .
O10N Ce2 O3 136.1(2) . .
O1D Ce2 O4 88.3(4) . 2
O2 Ce2 O4 117.08(19) 3 2
O1 Ce2 O4 70.4(2) . 2
O10N Ce2 O4 137.6(2) . 2
O3 Ce2 O4 84.9(2) . 2
O2 Ce2 O1E 143.4(3) 3 .
O1 Ce2 O1E 142.0(4) . .
O10N Ce2 O1E 116.4(4) . .
O3 Ce2 O1E 77.3(4) . .
O4 Ce2 O1E 76.7(4) 2 .
O1D Ce2 O4 77.9(4) . .
O2 Ce2 O4 133.35(18) 3 .
O1 Ce2 O4 68.3(2) . .
O10N Ce2 O4 72.8(2) . .
O3 Ce2 O4 150.3(2) . .
O4 Ce2 O4 69.1(3) 2 .
O1E Ce2 O4 82.8(4) . .
O1D Ce2 O5 76.6(4) . .
O2 Ce2 O5 68.9(2) 3 .
O1 Ce2 O5 134.2(3) . .
O10N Ce2 O5 71.4(2) . .
O3 Ce2 O5 69.20(19) . .
O4 Ce2 O5 150.3(2) 2 .
O1E Ce2 O5 83.4(4) . .
O4 Ce2 O5 130.19(19) . .
O2 Ce2 O11N 118.1(4) 3 .
O1 Ce2 O11N 118.8(4) . .
O10N Ce2 O11N 50.4(4) . .
O3 Ce2 O11N 123.0(4) . .
O4 Ce2 O11N 123.7(4) 2 .
O1E Ce2 O11N 65.9(5) . .
O4 Ce2 O11N 65.9(4) . .
O5 Ce2 O11N 64.8(4) . .
O1D Ce2 Ce1 168.6(4) . .
O2 Ce2 Ce1 36.36(13) 3 .
O1 Ce2 Ce1 36.5(2) . .
O10N Ce2 Ce1 67.19(14) . .
O3 Ce2 Ce1 100.55(14) . .
O4 Ce2 Ce1 100.28(15) 2 .
O1E Ce2 Ce1 176.4(4) . .
O4 Ce2 Ce1 98.07(14) . .
O5 Ce2 Ce1 98.67(17) . .
O11N Ce2 Ce1 117.6(4) . .
O1D Ce2 Ce3 114.8(4) . 4_666
O2 Ce2 Ce3 34.81(13) 3 4_666
O1 Ce2 Ce3 95.3(2) . 4_666
O10N Ce2 Ce3 57.14(14) . 4_666
O3 Ce2 Ce3 79.95(15) . 4_666
O4 Ce2 Ce3 151.50(14) 2 4_666
O1E Ce2 Ce3 122.4(3) . 4_666
O4 Ce2 Ce3 129.63(14) . 4_666
O5 Ce2 Ce3 39.09(15) . 4_666
O11N Ce2 Ce3 84.7(4) . 4_666
Ce1 Ce2 Ce3 59.60(7) . 4_666
O2 Ce3 O2 71.3(2) . 6_666
O2 Ce3 O10N 77.82(19) . 3
O2 Ce3 O10N 77.3(2) 6_666 3
O2 Ce3 O3A 144.4(3) . 4_666
O2 Ce3 O3A 143.8(3) 6_666 4_666
O10N Ce3 O3A 100.6(3) 3 4_666
O2 Ce3 O5 118.42(19) . 4_666
O2 Ce3 O5 70.17(19) 6_666 4_666
O10N Ce3 O5 134.5(2) 3 4_666
O3A Ce3 O5 88.4(3) 4_666 4_666
O2 Ce3 O6 70.88(18) . .
O2 Ce3 O6 119.0(2) 6_666 .
O10N Ce3 O6 135.8(2) 3 .
O3A Ce3 O6 88.1(3) 4_666 .
O5 Ce3 O6 88.5(2) 4_666 .
O2 Ce3 O6 133.53(18) . 6_666
O2 Ce3 O6 68.44(19) 6_666 6_666
O10N Ce3 O6 71.7(2) 3 6_666
O3A Ce3 O6 76.5(3) 4_666 6_666
O5 Ce3 O6 67.3(2) 4_666 6_666
O6 Ce3 O6 151.37(14) . 6_666
O2 Ce3 O3 67.89(18) . 2
O2 Ce3 O3 132.34(19) 6_666 2
O10N Ce3 O3 71.1(2) 3 2
O3A Ce3 O3 77.8(3) 4_666 2
O5 Ce3 O3 153.39(19) 4_666 2
O6 Ce3 O3 68.6(2) . 2
O6 Ce3 O3 129.3(2) 6_666 2
O2 Ce3 O4A 144.6(3) . 4_666
O2 Ce3 O4A 138.8(3) 6_666 4_666
O10N Ce3 O4A 120.4(4) 3 4_666
O3A Ce3 O4A 20.1(3) 4_666 4_666
O5 Ce3 O4A 72.3(3) 4_666 4_666
O6 Ce3 O4A 76.1(3) . 4_666
O6 Ce3 O4A 81.8(3) 6_666 4_666
O3 Ce3 O4A 88.6(3) 2 4_666
O2 Ce3 O12N 120.0(4) . 3
O2 Ce3 O12N 119.1(4) 6_666 3
O10N Ce3 O12N 52.7(4) 3 3
O3A Ce3 O12N 47.8(4) 4_666 3
O5 Ce3 O12N 120.3(4) 4_666 3
O6 Ce3 O12N 121.0(4) . 3
O6 Ce3 O12N 64.7(4) 6_666 3
O3 Ce3 O12N 65.6(4) 2 3
O4A Ce3 O12N 67.8(5) 4_666 3
O2 Ce3 N4N 99.9(4) . 3
O2 Ce3 N4N 99.4(4) 6_666 3
O10N Ce3 N4N 27.3(4) 3 3
O3A Ce3 N4N 73.3(5) 4_666 3
O5 Ce3 N4N 132.3(4) 4_666 3
O6 Ce3 N4N 132.9(4) . 3
O6 Ce3 N4N 65.7(4) 6_666 3
O3 Ce3 N4N 65.4(4) 2 3
O4A Ce3 N4N 93.2(5) 4_666 3
O12N Ce3 N4N 25.5(5) 3 3
O2 Ce3 Ce1 36.32(12) . .
O2 Ce3 Ce1 36.37(12) 6_666 .
O10N Ce3 Ce1 66.94(14) 3 .
O3A Ce3 Ce1 167.5(3) 4_666 .
O5 Ce3 Ce1 100.28(14) 4_666 .
O6 Ce3 Ce1 100.95(13) . .
O6 Ce3 Ce1 98.42(14) 6_666 .
O3 Ce3 Ce1 97.36(13) 2 .
O4A Ce3 Ce1 171.9(3) 4_666 .
O12N Ce3 Ce1 119.7(3) 3 .
N4N Ce3 Ce1 94.2(4) 3 .
O2A Ce4 O3 147.4(3) . .
O2A Ce4 O2E 95.7(4) . .
O3 Ce4 O2E 115.5(3) . .
O2A Ce4 O6 80.7(3) . 3
O3 Ce4 O6 70.3(2) . 3
O2E Ce4 O6 136.8(3) . 3
O2A Ce4 O5 113.4(2) . .
O3 Ce4 O5 69.79(19) . .
O2E Ce4 O5 73.9(3) . .
O6 Ce4 O5 68.5(2) 3 .
O2A Ce4 O3D 123.3(4) . .
O3 Ce4 O3D 88.7(4) . .
O6 Ce4 O3D 136.0(4) 3 .
O5 Ce4 O3D 68.0(4) . .
O2A Ce4 O1A 83.9(3) . 6_666
O3 Ce4 O1A 76.8(2) . 6_666
O2E Ce4 O1A 142.8(3) . 6_666
O6 Ce4 O1A 80.0(2) 3 6_666
O5 Ce4 O1A 140.0(2) . 6_666
O3D Ce4 O1A 133.6(4) . 6_666
O2A Ce4 O2N 128.9(3) . .
O3 Ce4 O2N 71.7(2) . .
O2E Ce4 O2N 75.3(4) . .
O6 Ce4 O2N 138.7(3) 3 .
O5 Ce4 O2N 111.9(3) . .
O3D Ce4 O2N 57.2(5) . .
O1A Ce4 O2N 76.4(3) 6_666 .
O2A Ce4 O1N 81.4(3) . .
O3 Ce4 O1N 117.4(3) . .
O2E Ce4 O1N 68.9(3) . .
O6 Ce4 O1N 150.0(2) 3 .
O5 Ce4 O1N 141.2(2) . .
O3D Ce4 O1N 74.0(4) . .
O1A Ce4 O1N 74.3(2) 6_666 .
O2N Ce4 O1N 48.1(3) . .
O2A Ce4 O1M 60.7(5) . .
O3 Ce4 O1M 139.0(5) . .
O6 Ce4 O1M 102.4(4) 3 .
O5 Ce4 O1M 70.2(4) . .
O1A Ce4 O1M 143.2(5) 6_666 .
O2N Ce4 O1M 116.8(5) . .
O1N Ce4 O1M 89.5(5) . .
O2A Ce4 Ce2 147.76(17) . .
O3 Ce4 Ce2 34.59(14) . .
O2E Ce4 Ce2 88.5(3) . .
O6 Ce4 Ce2 74.66(14) 3 .
O5 Ce4 Ce2 37.67(14) . .
O3D Ce4 Ce2 67.0(4) . .
O1A Ce4 Ce2 111.32(15) 6_666 .
O2N Ce4 Ce2 83.1(2) . .
O1N Ce4 Ce2 129.3(2) . .
O1M Ce4 Ce2 104.6(4) . .
O2A Ce4 Ce3 109.8(2) . 3
O3 Ce4 Ce3 37.95(15) . 3
O2E Ce4 Ce3 145.2(3) . 3
O6 Ce4 Ce3 34.83(15) 3 3
O5 Ce4 Ce3 74.36(14) . 3
O3D Ce4 Ce3 123.3(4) . 3
O1A Ce4 Ce3 65.72(14) 6_666 3
O2N Ce4 Ce3 104.0(2) . 3
O1N Ce4 Ce3 136.5(2) . 3
O1M Ce4 Ce3 133.3(4) . 3
Ce2 Ce4 Ce3 57.28(3) . 3
O3E Ce5 O3E 116.9(2) . 2
O3E Ce5 O3E 116.9(2) . 3
O3E Ce5 O3E 116.9(2) 2 3
O3E Ce5 O4 76.6(4) . .
O3E Ce5 O4 141.0(4) 2 .
O3E Ce5 O4 82.0(4) 3 .
O3E Ce5 O4 141.0(4) . 3
O3E Ce5 O4 82.0(4) 2 3
O3E Ce5 O4 76.6(4) 3 3
O4 Ce5 O4 69.1(2) . 3
O3E Ce5 O4 82.0(4) . 2
O3E Ce5 O4 76.6(4) 2 2
O3E Ce5 O4 141.0(4) 3 2
O4 Ce5 O4 69.1(2) . 2
O4 Ce5 O4 69.1(2) 3 2
O4 Ce5 O2D 74.7(5) . .
O4 Ce5 O2D 139.6(5) 3 .
O4 Ce5 O2D 114.0(4) 2 .
O4 Ce5 O2D 139.6(5) . 2
O4 Ce5 O2D 114.0(4) 3 2
O4 Ce5 O2D 74.7(5) 2 2
O2D Ce5 O2D 105.2(5) . 2
O4 Ce5 O2D 114.0(4) . 3
O4 Ce5 O2D 74.7(5) 3 3
O4 Ce5 O2D 139.6(5) 2 3
O2D Ce5 O2D 105.2(5) . 3
O2D Ce5 O2D 105.2(5) 2 3
O4 Ce5 O4W 139.08(14) . .
O4 Ce5 O4W 139.08(14) 3 .
O4 Ce5 O4W 139.08(14) 2 .
O4 Ce5 O5W 137.5(13) . 2
O4 Ce5 O5W 153.2(13) 3 2
O4 Ce5 O5W 113.1(12) 2 2
O4 Ce5 O5W 153.2(13) . 3
O4 Ce5 O5W 113.1(12) 3 3
O4 Ce5 O5W 137.5(13) 2 3
O5W Ce5 O5W 46(2) 2 3
Ce2 O1 Ce2 111.4(2) . 3
Ce2 O1 Ce2 111.4(2) . 2
Ce2 O1 Ce2 111.4(2) 3 2
Ce2 O1 Ce1 107.5(2) . .
Ce2 O1 Ce1 107.5(2) 3 .
Ce2 O1 Ce1 107.5(2) 2 .
Ce2 O2 Ce3 112.3(2) 2 .
Ce2 O2 Ce3 110.8(2) 2 5_666
Ce3 O2 Ce3 110.6(2) . 5_666
Ce2 O2 Ce1 107.9(2) 2 .
Ce3 O2 Ce1 107.6(2) . .
Ce3 O2 Ce1 107.4(2) 5_666 .
Ce2 O3 Ce4 110.3(2) . .
Ce2 O3 Ce3 100.54(19) . 3
Ce4 O3 Ce3 106.2(2) . 3
Ce2 O3 H3 113.0 . .
Ce4 O3 H3 113.0 . .
Ce3 O3 H3 113.0 3 .
Ce2 O4 Ce5 110.4(2) 3 .
Ce2 O4 Ce2 100.5(2) 3 .
Ce5 O4 Ce2 106.7(2) . .
Ce2 O4 H4 112.8 3 .
Ce5 O4 H4 112.8 . .
Ce2 O4 H4 112.8 . .
Ce3 O5 Ce4 112.2(2) 4_666 .
Ce3 O5 Ce2 100.0(2) 4_666 .
Ce4 O5 Ce2 105.8(2) . .
Ce3 O5 H5 112.7 4_666 .
Ce4 O5 H5 112.7 . .
Ce2 O5 H5 112.7 . .
Ce3 O6 Ce4 110.0(3) . 2
Ce3 O6 Ce3 99.4(2) . 5_666
Ce4 O6 Ce3 108.3(2) 2 5_666
Ce3 O6 H6 112.8 . .
Ce4 O6 H6 112.8 2 .
Ce3 O6 H6 112.8 5_666 .
N1N O1N Ce4 95.8(6) . .
N1N O2N Ce4 97.4(8) . .
O1N N1N O3N 122.8(12) . .
O1N N1N O2N 118.6(11) . .
O3N N1N O2N 118.4(14) . .
N4N O10N Ce2 106.8(9) . .
N4N O10N Ce3 101.7(9) . 2
Ce2 O10N Ce3 151.5(3) . 2
Ce2 O10N H10A 104.2 . .
Ce3 O10N H10A 104.2 2 .
O11N N4N O12N 127(2) . .
O11N N4N O10N 114.9(17) . .
O12N N4N O10N 118.4(17) . .
O11N N4N Ce3 165.8(16) . 2
O12N N4N Ce3 67.3(11) . 2
O10N N4N Ce3 51.1(7) . 2
N4N O11N Ce2 88.0(13) . .
N4N O12N Ce3 87.2(12) . 2
C2A O2A Ce4 143.2(7) . .
C11A C1A C2A 121.4(9) . .
C11A C1A C9A 120.6(9) . .
C2A C1A C9A 118.0(9) . .
O2A C2A C3A 119.3(10) . .
O2A C2A C1A 120.0(9) . .
C3A C2A C1A 120.6(9) . .
C4A C3A C2A 119.3(11) . .
C4A C3A H3A 120.3 . .
C2A C3A H3A 120.3 . .
C3A C4A C10A 123.9(11) . .
C3A C4A H4A 118.0 . .
C10A C4A H4A 118.0 . .
C6A C5A C10A 122.0(14) . .
C6A C5A H5A 119.0 . .
C10A C5A H5A 119.0 . .
C5A C6A C7A 117.6(13) . .
C5A C6A H6A 121.2 . .
C7A C6A H6A 121.2 . .
C8A C7A C6A 122.9(14) . .
C8A C7A H7A 118.6 . .
C6A C7A H7A 118.6 . .
C7A C8A C9A 120.9(13) . .
C7A C8A H8A 119.5 . .
C9A C8A H8A 119.5 . .
C10A C9A C8A 116.8(10) . .
C10A C9A C1A 119.5(10) . .
C8A C9A C1A 123.7(10) . .
C9A C10A C5A 119.9(12) . .
C9A C10A C4A 118.5(10) . .
C5A C10A C4A 121.6(12) . .
N1A C11A C1A 124.5(10) . .
N1A C11A H11A 117.7 . .
C1A C11A H11A 117.7 . .
C11A N1A C12A 124.7(8) . .
N1A C12A C14A 111.1(9) . .
N1A C12A C13A 110.2(9) . .
C14A C12A C13A 112.2(9) . .
N1A C12A C15A 107.1(7) . .
C14A C12A C15A 108.8(9) . .
C13A C12A C15A 107.2(9) . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C12A C14A H14A 109.5 . .
C12A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C12A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
O1A C15A O3A 125.4(9) . .
O1A C15A O4A 122.7(11) . .
O3A C15A O4A 39.0(7) . .
O1A C15A C12A 117.5(8) . .
O3A C15A C12A 113.9(9) . .
O4A C15A C12A 115.0(10) . .
C15A O1A Ce4 140.8(6) . 5_666
O4A O3A C15A 71.1(13) . .
O4A O3A Ce3 94.5(12) . 4_666
C15A O3A Ce3 133.6(8) . 4_666
O3A O4A C15A 69.9(13) . .
O3A O4A Ce3 65.4(11) . 4_666
C15A O4A Ce3 117.3(9) . 4_666
C2D O2D Ce5 138.1(15) . .
C11D C1D C2D 123.2(15) . .
C11D C1D C9D 119.5(15) . .
C2D C1D C9D 117.3(15) . .
O2D C2D C3D 119.8(17) . .
O2D C2D C1D 117.9(16) . .
C3D C2D C1D 122.2(16) . .
C4D C3D C2D 117.6(19) . .
C4D C3D H3D 121.2 . .
C2D C3D H3D 121.2 . .
C3D C4D C10D 124(2) . .
C3D C4D H4D 118.1 . .
C10D C4D H4D 118.1 . .
C6D C5D C10D 120(2) . .
C6D C5D H5D 120.0 . .
C10D C5D H5D 120.0 . .
C5D C6D C7D 120(3) . .
C5D C6D H6D 119.8 . .
C7D C6D H6D 119.8 . .
C8D C7D C6D 119(3) . .
C8D C7D H7D 120.4 . .
C6D C7D H7D 120.4 . .
C7D C8D C9D 122(2) . .
C7D C8D H8D 119.2 . .
C9D C8D H8D 119.2 . .
C10D C9D C8D 118.0(18) . .
C10D C9D C1D 118.9(17) . .
C8D C9D C1D 123.0(19) . .
C9D C10D C5D 118.4(19) . .
C9D C10D C4D 119.6(18) . .
C5D C10D C4D 122(2) . .
N1D C11D C1D 124.2(17) . .
N1D C11D H11D 117.9 . .
C1D C11D H11D 117.9 . .
C11D N1D C12D 123.9(16) . .
N1D C12D C13D 110.3(16) . .
N1D C12D C14D 108.0(17) . .
C13D C12D C14D 113.1(18) . .
N1D C12D C15D 107.2(14) . .
C13D C12D C15D 109.6(16) . .
C14D C12D C15D 108.5(18) . .
C12D C13D H13D 109.5 . .
C12D C13D H13E 109.5 . .
H13D C13D H13E 109.5 . .
C12D C13D H13F 109.5 . .
H13D C13D H13F 109.5 . .
H13E C13D H13F 109.5 . .
C12D C14D H14D 109.5 . .
C12D C14D H14E 109.5 . .
H14D C14D H14E 109.5 . .
C12D C14D H14F 109.5 . .
H14D C14D H14F 109.5 . .
H14E C14D H14F 109.5 . .
O3D C15D O1D 124.4(16) . .
O3D C15D C12D 118.5(18) . .
O1D C15D C12D 116.7(16) . .
C15D O1D Ce2 136.8(11) . .
C15D O3D Ce4 136.5(14) . .
C2E O2E Ce4 147.5(10) . .
C11E C1E C2E 121.9(13) . .
C11E C1E C9E 119.7(13) . .
C2E C1E C9E 118.3(13) . .
O2E C2E C3E 120.1(14) . .
O2E C2E C1E 118.8(13) . .
C3E C2E C1E 120.9(13) . .
C4E C3E C2E 119.1(16) . .
C4E C3E H3E 120.5 . .
C2E C3E H3E 120.5 . .
C3E C4E C10E 122.3(18) . .
C3E C4E H4E 118.9 . .
C10E C4E H4E 118.9 . .
C6E C5E C10E 120(2) . .
C6E C5E H5E 119.8 . .
C10E C5E H5E 119.8 . .
C5E C6E C7E 122(2) . .
C5E C6E H6E 118.8 . .
C7E C6E H6E 118.8 . .
C8E C7E C6E 118(2) . .
C8E C7E H7E 120.9 . .
C6E C7E H7E 120.9 . .
C7E C8E C9E 122.2(19) . .
C7E C8E H8E 118.9 . .
C9E C8E H8E 118.9 . .
C10E C9E C8E 120.0(16) . .
C10E C9E C1E 117.7(15) . .
C8E C9E C1E 122.1(15) . .
C9E C10E C5E 116.5(17) . .
C9E C10E C4E 121.4(16) . .
C5E C10E C4E 121.8(18) . .
N1E C11E C1E 122.9(16) . .
N1E C11E H11E 118.5 . .
C1E C11E H11E 118.5 . .
C11E N1E C12E 123.0(14) . .
N1E C12E C14E 109.8(15) . .
N1E C12E C13E 108.1(14) . .
C14E C12E C13E 116.5(17) . .
N1E C12E C15E 103.5(13) . .
C14E C12E C15E 107.1(14) . .
C13E C12E C15E 111.1(16) . .
C12E C13E H13G 109.5 . .
C12E C13E H13H 109.5 . .
H13G C13E H13H 109.5 . .
C12E C13E H13I 109.5 . .
H13G C13E H13I 109.5 . .
H13H C13E H13I 109.5 . .
C12E C14E H14G 109.5 . .
C12E C14E H14H 109.5 . .
H14G C14E H14H 109.5 . .
C12E C14E H14I 109.5 . .
H14G C14E H14I 109.5 . .
H14H C14E H14I 109.5 . .
O1E C15E O3E 123.5(16) . .
O1E C15E C12E 115.0(15) . .
O3E C15E C12E 117.5(16) . .
C15E O1E Ce2 127.6(12) . .
C15E O3E Ce5 138.0(13) . .
C1M O1M Ce4 112(3) . .
C1M O1M H1M 109.1 . .
Ce4 O1M H1M 135.8 . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C2M O2M H2M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C3M O3M H3M 109.5 . .
O3M C3M H3M1 109.5 . .
O3M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
O3M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
C4M O4M H4M 109.5 . .
O4M C4M H4M1 109.5 . .
O4M C4M H4M2 109.5 . .
H4M1 C4M H4M2 109.5 . .
O4M C4M H4M3 109.5 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.333(5) 6_666
Ce1 O2 2.333(5) 3
Ce1 O2 2.333(5) 5_666
Ce1 O2 2.333(5) 2
Ce1 O2 2.333(5) 4_666
Ce1 O2 2.333(5) .
Ce1 O1 2.338(10) .
Ce1 O1 2.338(10) 4_666
Ce1 Ce2 3.746(3) 5_666
Ce1 Ce2 3.746(3) 6_666
Ce1 Ce2 3.746(3) 2
Ce1 Ce2 3.746(3) 3
Ce2 O1D 2.299(14) .
Ce2 O2 2.300(6) 3
Ce2 O1 2.307(3) .
Ce2 O10N 2.331(5) .
Ce2 O3 2.418(6) .
Ce2 O4 2.421(6) 2
Ce2 O1E 2.507(14) .
Ce2 O4 2.536(6) .
Ce2 O5 2.536(6) .
Ce2 O11N 2.802(17) .
Ce2 Ce3 3.810(4) 4_666
Ce3 O2 2.320(5) .
Ce3 O2 2.327(5) 6_666
Ce3 O10N 2.341(6) 3
Ce3 O3A 2.349(10) 4_666
Ce3 O5 2.439(7) 4_666
Ce3 O6 2.440(6) .
Ce3 O6 2.570(6) 6_666
Ce3 O3 2.571(6) 2
Ce3 O4A 2.576(14) 4_666
Ce3 O12N 2.724(16) 3
Ce3 N4N 2.95(2) 3
Ce4 O2A 2.393(7) .
Ce4 O3 2.447(6) .
Ce4 O2E 2.452(11) .
Ce4 O6 2.461(7) 3
Ce4 O5 2.472(6) .
Ce4 O3D 2.480(16) .
Ce4 O1A 2.505(7) 6_666
Ce4 O2N 2.596(9) .
Ce4 O1N 2.659(8) .
Ce4 O1M 2.72(2) .
Ce4 Ce3 4.0143(12) 3
Ce5 O3E 2.440(15) .
Ce5 O3E 2.440(15) 2
Ce5 O3E 2.440(15) 3
Ce5 O4 2.479(6) .
Ce5 O4 2.479(6) 3
Ce5 O4 2.479(6) 2
Ce5 O2D 2.481(17) .
Ce5 O2D 2.481(17) 2
Ce5 O2D 2.481(17) 3
Ce5 O4W 2.51(5) .
Ce5 O5W 2.65(6) 2
Ce5 O5W 2.65(6) 3
O1 Ce2 2.307(3) 3
O1 Ce2 2.307(3) 2
O2 Ce2 2.300(6) 2
O2 Ce3 2.328(5) 5_666
O3 Ce3 2.571(6) 3
O3 H3 0.8600 .
O4 Ce2 2.421(6) 3
O4 H4 0.8600 .
O5 Ce3 2.439(7) 4_666
O5 H5 0.8600 .
O6 Ce4 2.461(7) 2
O6 Ce3 2.570(6) 5_666
O6 H6 0.8600 .
O1N N1N 1.220(14) .
O2N N1N 1.274(13) .
N1N O3N 1.245(14) .
O10N N4N 1.38(2) .
O10N Ce3 2.341(6) 2
O10N H10A 0.8600 .
N4N O11N 1.26(2) .
N4N O12N 1.27(2) .
N4N Ce3 2.95(2) 2
O12N Ce3 2.724(16) 2
O2A C2A 1.306(11) .
C1A C11A 1.410(14) .
C1A C2A 1.448(14) .
C1A C9A 1.475(13) .
C2A C3A 1.415(14) .
C3A C4A 1.346(14) .
C3A H3A 0.9300 .
C4A C10A 1.441(16) .
C4A H4A 0.9300 .
C5A C6A 1.332(19) .
C5A C10A 1.422(16) .
C5A H5A 0.9300 .
C6A C7A 1.384(19) .
C6A H6A 0.9300 .
C7A C8A 1.354(16) .
C7A H7A 0.9300 .
C8A C9A 1.399(16) .
C8A H8A 0.9300 .
C9A C10A 1.398(16) .
C11A N1A 1.315(11) .
C11A H11A 0.9300 .
N1A C12A 1.479(11) .
C12A C14A 1.499(15) .
C12A C13A 1.501(14) .
C12A C15A 1.543(12) .
C13A H13A 0.9600 .
C13A H13B 0.9600 .
C13A H13C 0.9600 .
C14A H14A 0.9600 .
C14A H14B 0.9600 .
C14A H14C 0.9600 .
C15A O1A 1.219(11) .
C15A O3A 1.329(13) .
C15A O4A 1.339(17) .
O1A Ce4 2.505(7) 5_666
O3A O4A 0.890(15) .
O3A Ce3 2.348(10) 4_666
O4A Ce3 2.576(14) 4_666
O2D C2D 1.312(17) .
C1D C11D 1.406(18) .
C1D C2D 1.449(18) .
C1D C9D 1.481(18) .
C2D C3D 1.416(19) .
C3D C4D 1.35(2) .
C3D H3D 0.9300 .
C4D C10D 1.45(2) .
C4D H4D 0.9300 .
C5D C6D 1.32(2) .
C5D C10D 1.41(2) .
C5D H5D 0.9300 .
C6D C7D 1.37(3) .
C6D H6D 0.9300 .
C7D C8D 1.33(2) .
C7D H7D 0.9300 .
C8D C9D 1.39(2) .
C8D H8D 0.9300 .
C9D C10D 1.38(2) .
C11D N1D 1.291(17) .
C11D H11D 0.9300 .
N1D C12D 1.456(17) .
C12D C13D 1.489(19) .
C12D C14D 1.49(2) .
C12D C15D 1.540(17) .
C13D H13D 0.9600 .
C13D H13E 0.9600 .
C13D H13F 0.9600 .
C14D H14D 0.9600 .
C14D H14E 0.9600 .
C14D H14F 0.9600 .
C15D O3D 1.22(2) .
C15D O1D 1.38(2) .
O2E C2E 1.317(15) .
C1E C11E 1.408(18) .
C1E C2E 1.456(17) .
C1E C9E 1.477(17) .
C2E C3E 1.420(18) .
C3E C4E 1.350(19) .
C3E H3E 0.9300 .
C4E C10E 1.45(2) .
C4E H4E 0.9300 .
C5E C6E 1.33(2) .
C5E C10E 1.42(2) .
C5E H5E 0.9300 .
C6E C7E 1.38(2) .
C6E H6E 0.9300 .
C7E C8E 1.32(2) .
C7E H7E 0.9300 .
C8E C9E 1.40(2) .
C8E H8E 0.9300 .
C9E C10E 1.380(19) .
C11E N1E 1.297(16) .
C11E H11E 0.9300 .
N1E C12E 1.476(16) .
C12E C14E 1.484(19) .
C12E C13E 1.489(19) .
C12E C15E 1.553(17) .
C13E H13G 0.9600 .
C13E H13H 0.9600 .
C13E H13I 0.9600 .
C14E H14G 0.9600 .
C14E H14H 0.9600 .
C14E H14I 0.9600 .
C15E O1E 1.24(2) .
C15E O3E 1.24(2) .
O1M C1M 1.54(8) .
O1M H1M 0.8201 .
C1M H1M1 0.9600 .
C1M H1M2 0.9600 .
C1M H1M3 0.9600 .
O2M C2M 1.405(10) .
O2M H2M 0.8200 .
C2M H2M1 0.9600 .
C2M H2M2 0.9600 .
C2M H2M3 0.9600 .
O3M C3M 1.408(10) .
O3M H3M 0.8200 .
C3M H3M1 0.9600 .
C3M H3M2 0.9600 .
C3M H3M3 0.9600 .
O4M C4M 1.399(10) .
O4M H4M 0.8200 .
C4M H4M1 0.9600 .
C4M H4M2 0.9600 .
C4M H4M3 0.9600 .
