#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:23:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179841 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/37/7013753.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_7013753
loop_
_publ_author_name
'Mehdoui, Thouraya'
'Berthet, Jean-Claude'
'Thuéry, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 Lanthanide(III)/actinide(III) differentiation in coordination of azine
 molecules to tris(cyclopentadienyl) complexes of cerium and uranium.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              579
_journal_page_last               590
_journal_paper_doi               10.1039/b313992a
_journal_year                    2004
_chemical_formula_sum            'C30 H46 Ce N Si3'
_chemical_formula_weight         645.07
_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     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.825(2)
_cell_angle_beta                 95.510(3)
_cell_angle_gamma                112.849(3)
_cell_formula_units_Z            4
_cell_length_a                   14.0043(6)
_cell_length_b                   14.8904(8)
_cell_length_c                   17.0833(9)
_cell_measurement_reflns_used    22578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.77
_cell_volume                     3258.4(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22578
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11427
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+5.1073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                8994
_reflns_number_total             11427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b313992a.txt
_cod_data_source_block           (Ce,SiMe~3~,picoline)
_cod_database_code               7013753
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 0.292565(17) 0.350283(17) 0.158898(13) 0.01527(7) Uani 1 1 d . . .
Si1A Si 0.21872(10) 0.03843(9) 0.14023(8) 0.0246(3) Uani 1 1 d . . .
Si2A Si 0.14461(10) 0.37709(10) -0.05706(7) 0.0241(3) Uani 1 1 d . . .
Si3A Si 0.26180(11) 0.60027(11) 0.27105(9) 0.0373(4) Uani 1 1 d . . .
N1A N 0.2860(3) 0.3098(3) 0.3113(2) 0.0222(8) Uani 1 1 d . . .
C1A C 0.3111(3) 0.1651(3) 0.1280(2) 0.0175(9) Uani 1 1 d . . .
C2A C 0.3313(3) 0.2146(3) 0.0579(3) 0.0238(10) Uani 1 1 d . . .
H2A H 0.2887 0.1953 0.0101 0.029 Uiso 1 1 calc R . .
C3A C 0.4253(3) 0.2971(3) 0.0719(3) 0.0257(10) Uani 1 1 d . . .
H3A H 0.4551 0.3416 0.0354 0.031 Uiso 1 1 calc R . .
C4A C 0.4666(3) 0.3006(3) 0.1507(3) 0.0243(10) Uani 1 1 d . . .
H4A H 0.5290 0.3473 0.1754 0.029 Uiso 1 1 calc R . .
C5A C 0.3969(3) 0.2209(3) 0.1853(3) 0.0210(9) Uani 1 1 d . . .
H5A H 0.4053 0.2066 0.2375 0.025 Uiso 1 1 calc R . .
C6A C 0.1615(6) 0.0307(5) 0.2362(4) 0.0631(19) Uani 1 1 d . . .
H6A1 H 0.1220 0.0709 0.2365 0.095 Uiso 1 1 calc R . .
H6A2 H 0.2167 0.0531 0.2791 0.095 Uiso 1 1 calc R . .
H6A3 H 0.1165 -0.0359 0.2419 0.095 Uiso 1 1 calc R . .
C7A C 0.1134(5) -0.0096(4) 0.0574(4) 0.062(2) Uani 1 1 d . . .
H7A1 H 0.0661 0.0225 0.0604 0.093 Uiso 1 1 calc R . .
H7A2 H 0.0763 -0.0787 0.0602 0.093 Uiso 1 1 calc R . .
H7A3 H 0.1429 0.0022 0.0084 0.093 Uiso 1 1 calc R . .
C8A C 0.2930(4) -0.0417(4) 0.1476(4) 0.0503(16) Uani 1 1 d . . .
H8A1 H 0.2466 -0.1070 0.1558 0.076 Uiso 1 1 calc R . .
H8A2 H 0.3471 -0.0173 0.1912 0.076 Uiso 1 1 calc R . .
H8A3 H 0.3235 -0.0422 0.0997 0.076 Uiso 1 1 calc R . .
C9A C 0.1248(3) 0.3298(3) 0.0424(2) 0.0179(9) Uani 1 1 d . . .
C10A C 0.1029(3) 0.2334(3) 0.0645(3) 0.0200(9) Uani 1 1 d . . .
H10A H 0.1055 0.1828 0.0326 0.024 Uiso 1 1 calc R . .
C11A C 0.0768(3) 0.2264(3) 0.1420(3) 0.0229(10) Uani 1 1 d . . .
H11A H 0.0599 0.1710 0.1702 0.028 Uiso 1 1 calc R . .
C12A C 0.0807(3) 0.3186(3) 0.1696(3) 0.0209(9) Uani 1 1 d . . .
H12A H 0.0670 0.3345 0.2192 0.025 Uiso 1 1 calc R . .
C13A C 0.1087(3) 0.3812(3) 0.1091(2) 0.0173(9) Uani 1 1 d . . .
H13A H 0.1157 0.4460 0.1116 0.021 Uiso 1 1 calc R . .
C14A C 0.2832(4) 0.4214(4) -0.0786(3) 0.0310(11) Uani 1 1 d . . .
H14A H 0.3093 0.3714 -0.0692 0.046 Uiso 1 1 calc R . .
H14B H 0.3247 0.4789 -0.0449 0.046 Uiso 1 1 calc R . .
H14C H 0.2867 0.4366 -0.1327 0.046 Uiso 1 1 calc R . .
C15A C 0.1021(5) 0.4814(5) -0.0594(3) 0.0477(16) Uani 1 1 d . . .
H15A H 0.1138 0.5102 -0.1090 0.071 Uiso 1 1 calc R . .
H15B H 0.1416 0.5296 -0.0172 0.071 Uiso 1 1 calc R . .
H15C H 0.0292 0.4582 -0.0533 0.071 Uiso 1 1 calc R . .
C16A C 0.0628(4) 0.2770(4) -0.1330(3) 0.0454(14) Uani 1 1 d . . .
H16A H 0.0831 0.2226 -0.1283 0.068 Uiso 1 1 calc R . .
H16B H 0.0725 0.3002 -0.1846 0.068 Uiso 1 1 calc R . .
H16C H -0.0094 0.2566 -0.1251 0.068 Uiso 1 1 calc R . .
C17A C 0.3372(3) 0.5474(3) 0.2139(3) 0.0233(10) Uani 1 1 d . . .
C18A C 0.3482(4) 0.5492(3) 0.1325(3) 0.0286(11) Uani 1 1 d . . .
H18A H 0.3043 0.5617 0.0940 0.034 Uiso 1 1 calc R . .
C19A C 0.4356(4) 0.5291(3) 0.1190(3) 0.0333(12) Uani 1 1 d . . .
H19A H 0.4584 0.5246 0.0702 0.040 Uiso 1 1 calc R . .
C20A C 0.4823(3) 0.5172(3) 0.1922(3) 0.0297(11) Uani 1 1 d . . .
H20A H 0.5422 0.5043 0.2009 0.036 Uiso 1 1 calc R . .
C21A C 0.4222(3) 0.5282(3) 0.2496(3) 0.0257(10) Uani 1 1 d . . .
H21A H 0.4360 0.5237 0.3033 0.031 Uiso 1 1 calc R . .
C22A C 0.3542(4) 0.7172(4) 0.3195(4) 0.0496(15) Uani 1 1 d . . .
H22A H 0.3831 0.7616 0.2803 0.074 Uiso 1 1 calc R . .
H22B H 0.4092 0.7072 0.3511 0.074 Uiso 1 1 calc R . .
H22C H 0.3187 0.7442 0.3525 0.074 Uiso 1 1 calc R . .
C23A C 0.2086(7) 0.5219(6) 0.3571(5) 0.103(3) Uani 1 1 d U . .
H23A H 0.1813 0.5560 0.3913 0.154 Uiso 1 1 calc R . .
H23B H 0.2640 0.5098 0.3863 0.154 Uiso 1 1 calc R . .
H23C H 0.1542 0.4608 0.3366 0.154 Uiso 1 1 calc R . .
C24A C 0.1529(7) 0.6134(8) 0.2137(6) 0.124(4) Uani 1 1 d U . .
H24A H 0.1199 0.6429 0.2469 0.186 Uiso 1 1 calc R . .
H24B H 0.1035 0.5502 0.1923 0.186 Uiso 1 1 calc R . .
H24C H 0.1777 0.6540 0.1714 0.186 Uiso 1 1 calc R . .
C25A C 0.1960(3) 0.2735(3) 0.3425(3) 0.0208(9) Uani 1 1 d . . .
H25A H 0.1341 0.2553 0.3090 0.025 Uiso 1 1 calc R . .
C26A C 0.1904(3) 0.2616(3) 0.4218(3) 0.0243(10) Uani 1 1 d . . .
H26A H 0.1260 0.2361 0.4411 0.029 Uiso 1 1 calc R . .
C27A C 0.2818(3) 0.2881(3) 0.4722(3) 0.0233(10) Uani 1 1 d . . .
H27A H 0.2797 0.2812 0.5260 0.028 Uiso 1 1 calc R . .
C28A C 0.3769(3) 0.3252(3) 0.4416(2) 0.0206(9) Uani 1 1 d . . .
C29A C 0.3741(3) 0.3337(3) 0.3614(3) 0.0230(10) Uani 1 1 d . . .
H29A H 0.4373 0.3575 0.3404 0.028 Uiso 1 1 calc R . .
C30A C 0.4785(4) 0.3554(4) 0.4948(3) 0.0350(12) Uani 1 1 d . . .
H30A H 0.5351 0.3703 0.4633 0.052 Uiso 1 1 calc R . .
H30B H 0.4765 0.3030 0.5268 0.052 Uiso 1 1 calc R . .
H30C H 0.4885 0.4122 0.5282 0.052 Uiso 1 1 calc R . .
Ce2 Ce 0.717487(17) 0.134958(16) 0.359787(13) 0.01440(7) Uani 1 1 d . . .
Si1B Si 0.66983(11) -0.12339(10) 0.21647(8) 0.0324(3) Uani 1 1 d . . .
Si2B Si 0.91325(10) 0.12574(9) 0.55676(7) 0.0213(3) Uani 1 1 d . . .
Si3B Si 0.78217(9) 0.44551(9) 0.35523(7) 0.0203(3) Uani 1 1 d . . .
N1B N 0.6933(3) 0.1562(3) 0.2031(2) 0.0206(8) Uani 1 1 d . . .
C1B C 0.6388(3) -0.0676(3) 0.3046(3) 0.0245(10) Uani 1 1 d . . .
C2B C 0.6828(4) -0.0638(3) 0.3830(3) 0.0254(10) Uani 1 1 d . . .
H2B H 0.7416 -0.0765 0.3981 0.031 Uiso 1 1 calc R . .
C3B C 0.6240(3) -0.0380(3) 0.4349(3) 0.0239(10) Uani 1 1 d . . .
H3B H 0.6386 -0.0286 0.4896 0.029 Uiso 1 1 calc R . .
C4B C 0.5396(3) -0.0289(3) 0.3898(3) 0.0272(11) Uani 1 1 d . . .
H4B H 0.4869 -0.0145 0.4091 0.033 Uiso 1 1 calc R . .
C5B C 0.5492(3) -0.0455(3) 0.3104(3) 0.0249(10) Uani 1 1 d . . .
H5B H 0.5040 -0.0426 0.2679 0.030 Uiso 1 1 calc R . .
C6B C 0.5625(5) -0.1468(6) 0.1346(4) 0.066(2) Uani 1 1 d . . .
H6B1 H 0.4966 -0.1834 0.1529 0.099 Uiso 1 1 calc R . .
H6B2 H 0.5724 -0.1834 0.0912 0.099 Uiso 1 1 calc R . .
H6B3 H 0.5632 -0.0856 0.1178 0.099 Uiso 1 1 calc R . .
C7B C 0.7979(4) -0.0495(4) 0.1815(3) 0.0458(14) Uani 1 1 d . . .
H7B1 H 0.7971 0.0112 0.1647 0.069 Uiso 1 1 calc R . .
H7B2 H 0.8093 -0.0852 0.1380 0.069 Uiso 1 1 calc R . .
H7B3 H 0.8530 -0.0365 0.2237 0.069 Uiso 1 1 calc R . .
C8B C 0.6772(5) -0.2408(4) 0.2444(4) 0.0517(16) Uani 1 1 d . . .
H8B1 H 0.7328 -0.2278 0.2863 0.077 Uiso 1 1 calc R . .
H8B2 H 0.6902 -0.2730 0.1996 0.077 Uiso 1 1 calc R . .
H8B3 H 0.6123 -0.2821 0.2619 0.077 Uiso 1 1 calc R . .
C9B C 0.9080(3) 0.1623(3) 0.4540(2) 0.0193(9) Uani 1 1 d . . .
C10B C 0.9111(3) 0.1104(3) 0.3835(2) 0.0188(9) Uani 1 1 d . . .
H10B H 0.9068 0.0465 0.3798 0.023 Uiso 1 1 calc R . .
C11B C 0.9214(3) 0.1702(3) 0.3205(2) 0.0201(9) Uani 1 1 d . . .
H11B H 0.9243 0.1526 0.2683 0.024 Uiso 1 1 calc R . .
C12B C 0.9266(3) 0.2616(3) 0.3501(3) 0.0200(9) Uani 1 1 d . . .
H12B H 0.9332 0.3150 0.3210 0.024 Uiso 1 1 calc R . .
C13B C 0.9199(3) 0.2576(3) 0.4310(3) 0.0196(9) Uani 1 1 d . . .
H13B H 0.9228 0.3089 0.4650 0.024 Uiso 1 1 calc R . .
C14B C 1.0485(4) 0.1866(4) 0.6071(3) 0.0318(11) Uani 1 1 d . . .
H14D H 1.0934 0.1621 0.5828 0.048 Uiso 1 1 calc R . .
H14E H 1.0493 0.1734 0.6618 0.048 Uiso 1 1 calc R . .
H14F H 1.0727 0.2559 0.6029 0.048 Uiso 1 1 calc R . .
C15B C 0.8271(4) 0.1664(4) 0.6131(3) 0.0355(12) Uani 1 1 d . . .
H15D H 0.8480 0.2357 0.6114 0.053 Uiso 1 1 calc R . .
H15E H 0.8331 0.1506 0.6669 0.053 Uiso 1 1 calc R . .
H15F H 0.7560 0.1337 0.5898 0.053 Uiso 1 1 calc R . .
C16B C 0.8751(4) -0.0097(3) 0.5559(3) 0.0287(11) Uani 1 1 d . . .
H16D H 0.8007 -0.0424 0.5440 0.043 Uiso 1 1 calc R . .
H16E H 0.8964 -0.0259 0.6068 0.043 Uiso 1 1 calc R . .
H16F H 0.9085 -0.0301 0.5166 0.043 Uiso 1 1 calc R . .
C17B C 0.7016(3) 0.3216(3) 0.3836(2) 0.0163(9) Uani 1 1 d . . .
C18B C 0.6980(3) 0.2821(3) 0.4584(2) 0.0196(9) Uani 1 1 d . . .
H18B H 0.7495 0.3072 0.5011 0.024 Uiso 1 1 calc R . .
C19B C 0.6049(3) 0.1996(3) 0.4577(3) 0.0201(9) Uani 1 1 d . . .
H19B H 0.5846 0.1602 0.4993 0.024 Uiso 1 1 calc R . .
C20B C 0.5478(3) 0.1869(3) 0.3833(3) 0.0230(10) Uani 1 1 d . . .
H20B H 0.4823 0.1384 0.3669 0.028 Uiso 1 1 calc R . .
C21B C 0.6074(3) 0.2606(3) 0.3381(2) 0.0166(9) Uani 1 1 d . . .
H21B H 0.5879 0.2682 0.2859 0.020 Uiso 1 1 calc R . .
C22B C 0.8042(4) 0.4406(4) 0.2493(3) 0.0335(12) Uani 1 1 d . . .
H22D H 0.8379 0.5059 0.2337 0.050 Uiso 1 1 calc R . .
H22E H 0.7384 0.4083 0.2173 0.050 Uiso 1 1 calc R . .
H22F H 0.8476 0.4052 0.2424 0.050 Uiso 1 1 calc R . .
C23B C 0.9103(4) 0.5039(4) 0.4176(3) 0.0346(12) Uani 1 1 d . . .
H23D H 0.8991 0.5057 0.4721 0.052 Uiso 1 1 calc R . .
H23E H 0.9460 0.5693 0.4030 0.052 Uiso 1 1 calc R . .
H23F H 0.9519 0.4668 0.4098 0.052 Uiso 1 1 calc R . .
C24B C 0.7076(4) 0.5250(3) 0.3675(3) 0.0365(12) Uani 1 1 d . . .
H24D H 0.6982 0.5313 0.4220 0.055 Uiso 1 1 calc R . .
H24E H 0.6407 0.4960 0.3365 0.055 Uiso 1 1 calc R . .
H24F H 0.7458 0.5885 0.3502 0.055 Uiso 1 1 calc R . .
C25B C 0.5942(3) 0.1307(3) 0.1701(3) 0.0232(10) Uani 1 1 d . . .
H25B H 0.5407 0.1045 0.2015 0.028 Uiso 1 1 calc R . .
C26B C 0.5682(4) 0.1413(4) 0.0922(3) 0.0270(10) Uani 1 1 d . . .
H26B H 0.4989 0.1241 0.0718 0.032 Uiso 1 1 calc R . .
C27B C 0.6471(4) 0.1781(3) 0.0451(3) 0.0262(10) Uani 1 1 d . . .
H27B H 0.6311 0.1846 -0.0080 0.031 Uiso 1 1 calc R . .
C28B C 0.7501(3) 0.2055(3) 0.0763(2) 0.0202(9) Uani 1 1 d . . .
C29B C 0.7679(3) 0.1932(3) 0.1563(3) 0.0210(9) Uani 1 1 d . . .
H29B H 0.8367 0.2122 0.1785 0.025 Uiso 1 1 calc R . .
C30B C 0.8394(4) 0.2445(4) 0.0279(3) 0.0304(11) Uani 1 1 d . . .
H30D H 0.8171 0.2673 -0.0196 0.046 Uiso 1 1 calc R . .
H30E H 0.8623 0.1936 0.0146 0.046 Uiso 1 1 calc R . .
H30F H 0.8959 0.2976 0.0576 0.046 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
Si Si 0.0817 0.0704 '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
N1A Ce1 C19A 119.81(13) . . ?
N1A Ce1 C3A 118.37(12) . . ?
C19A Ce1 C3A 76.46(14) . . ?
N1A Ce1 C18A 114.88(13) . . ?
C19A Ce1 C18A 29.01(14) . . ?
C3A Ce1 C18A 103.21(14) . . ?
N1A Ce1 C4A 91.14(12) . . ?
C19A Ce1 C4A 80.92(14) . . ?
C3A Ce1 C4A 28.86(13) . . ?
C18A Ce1 C4A 109.78(13) . . ?
N1A Ce1 C20A 93.02(13) . . ?
C19A Ce1 C20A 28.87(14) . . ?
C3A Ce1 C20A 78.71(14) . . ?
C18A Ce1 C20A 47.34(14) . . ?
C4A Ce1 C20A 68.79(13) . . ?
N1A Ce1 C13A 107.16(11) . . ?
C19A Ce1 C13A 97.02(14) . . ?
C3A Ce1 C13A 130.87(12) . . ?
C18A Ce1 C13A 71.06(13) . . ?
C4A Ce1 C13A 159.62(13) . . ?
C20A Ce1 C13A 117.76(13) . . ?
N1A Ce1 C9A 128.70(11) . . ?
C19A Ce1 C9A 97.97(14) . . ?
C3A Ce1 C9A 102.42(13) . . ?
C18A Ce1 C9A 81.46(13) . . ?
C4A Ce1 C9A 130.61(13) . . ?
C20A Ce1 C9A 126.10(13) . . ?
C13A Ce1 C9A 29.25(12) . . ?
N1A Ce1 C12A 81.70(11) . . ?
C19A Ce1 C12A 121.46(14) . . ?
C3A Ce1 C12A 143.97(13) . . ?
C18A Ce1 C12A 92.87(13) . . ?
C4A Ce1 C12A 157.14(13) . . ?
C20A Ce1 C12A 132.95(13) . . ?
C13A Ce1 C12A 28.38(12) . . ?
C9A Ce1 C12A 47.91(12) . . ?
N1A Ce1 C11A 84.28(12) . . ?
C19A Ce1 C11A 143.27(14) . . ?
C3A Ce1 C11A 118.39(14) . . ?
C18A Ce1 C11A 118.00(14) . . ?
C4A Ce1 C11A 129.16(13) . . ?
C20A Ce1 C11A 161.78(14) . . ?
C13A Ce1 C11A 47.07(12) . . ?
C9A Ce1 C11A 47.77(12) . . ?
C12A Ce1 C11A 28.84(13) . . ?
N1A Ce1 C10A 111.66(11) . . ?
C19A Ce1 C10A 124.66(14) . . ?
C3A Ce1 C10A 96.73(13) . . ?
C18A Ce1 C10A 110.31(13) . . ?
C4A Ce1 C10A 118.07(13) . . ?
C20A Ce1 C10A 153.53(13) . . ?
C13A Ce1 C10A 47.13(12) . . ?
C9A Ce1 C10A 28.90(12) . . ?
C12A Ce1 C10A 47.26(13) . . ?
C11A Ce1 C10A 28.57(12) . . ?
N1A Ce1 C2A 115.27(12) . . ?
C19A Ce1 C2A 101.84(14) . . ?
C3A Ce1 C2A 28.62(13) . . ?
C18A Ce1 C2A 124.09(13) . . ?
C4A Ce1 C2A 47.10(13) . . ?
C20A Ce1 C2A 107.33(13) . . ?
C13A Ce1 C2A 114.65(12) . . ?
C9A Ce1 C2A 86.02(12) . . ?
C12A Ce1 C2A 117.21(13) . . ?
C11A Ce1 C2A 90.01(13) . . ?
C10A Ce1 C2A 71.45(13) . . ?
C7A Si1A C1A 112.2(2) . . ?
C7A Si1A C8A 109.5(3) . . ?
C1A Si1A C8A 108.6(2) . . ?
C7A Si1A C6A 110.0(3) . . ?
C1A Si1A C6A 111.3(2) . . ?
C8A Si1A C6A 105.0(3) . . ?
C9A Si2A C15A 106.4(2) . . ?
C9A Si2A C14A 113.61(19) . . ?
C15A Si2A C14A 108.8(3) . . ?
C9A Si2A C16A 108.6(2) . . ?
C15A Si2A C16A 111.0(3) . . ?
C14A Si2A C16A 108.4(2) . . ?
C24A Si3A C22A 111.6(4) . . ?
C24A Si3A C17A 114.7(3) . . ?
C22A Si3A C17A 107.4(2) . . ?
C24A Si3A C23A 107.8(5) . . ?
C22A Si3A C23A 104.2(3) . . ?
C17A Si3A C23A 110.6(3) . . ?
C25A N1A C29A 116.7(4) . . ?
C25A N1A Ce1 121.7(3) . . ?
C29A N1A Ce1 121.4(3) . . ?
C2A C1A C5A 105.3(4) . . ?
C2A C1A Si1A 128.9(3) . . ?
C5A C1A Si1A 123.6(3) . . ?
C2A C1A Ce1 73.8(2) . . ?
C5A C1A Ce1 73.8(2) . . ?
Si1A C1A Ce1 130.06(19) . . ?
C3A C2A C1A 109.6(4) . . ?
C3A C2A Ce1 73.8(3) . . ?
C1A C2A Ce1 77.6(2) . . ?
C4A C3A C2A 108.0(4) . . ?
C4A C3A Ce1 76.1(3) . . ?
C2A C3A Ce1 77.6(3) . . ?
C5A C4A C3A 107.7(4) . . ?
C5A C4A Ce1 77.1(2) . . ?
C3A C4A Ce1 75.0(2) . . ?
C4A C5A C1A 109.5(4) . . ?
C4A C5A Ce1 74.3(2) . . ?
C1A C5A Ce1 77.5(2) . . ?
C10A C9A C13A 105.6(4) . . ?
C10A C9A Si2A 128.4(3) . . ?
C13A C9A Si2A 124.9(3) . . ?
C10A C9A Ce1 75.7(2) . . ?
C13A C9A Ce1 75.5(2) . . ?
Si2A C9A Ce1 123.04(18) . . ?
C11A C10A C9A 109.3(4) . . ?
C11A C10A Ce1 75.7(2) . . ?
C9A C10A Ce1 75.4(2) . . ?
C10A C11A C12A 107.9(4) . . ?
C10A C11A Ce1 75.8(2) . . ?
C12A C11A Ce1 75.5(2) . . ?
C13A C12A C11A 107.8(4) . . ?
C13A C12A Ce1 75.9(2) . . ?
C11A C12A Ce1 75.6(2) . . ?
C12A C13A C9A 109.3(4) . . ?
C12A C13A Ce1 75.7(2) . . ?
C9A C13A Ce1 75.3(2) . . ?
C18A C17A C21A 105.4(4) . . ?
C18A C17A Si3A 128.9(4) . . ?
C21A C17A Si3A 122.6(3) . . ?
C18A C17A Ce1 74.0(3) . . ?
C21A C17A Ce1 75.7(3) . . ?
Si3A C17A Ce1 131.0(2) . . ?
C19A C18A C17A 109.4(4) . . ?
C19A C18A Ce1 74.5(3) . . ?
C17A C18A Ce1 77.2(3) . . ?
C20A C19A C18A 107.8(4) . . ?
C20A C19A Ce1 77.3(3) . . ?
C18A C19A Ce1 76.5(3) . . ?
C21A C20A C19A 107.3(4) . . ?
C21A C20A Ce1 76.7(3) . . ?
C19A C20A Ce1 73.8(2) . . ?
C20A C21A C17A 110.0(4) . . ?
C20A C21A Ce1 74.9(3) . . ?
C17A C21A Ce1 75.6(3) . . ?
N1A C25A C26A 123.2(4) . . ?
C25A C26A C27A 119.1(4) . . ?
C26A C27A C28A 119.2(4) . . ?
C29A C28A C27A 117.2(4) . . ?
C29A C28A C30A 121.9(4) . . ?
C27A C28A C30A 120.9(4) . . ?
N1A C29A C28A 124.6(4) . . ?
N1B Ce2 C19B 118.46(12) . . ?
N1B Ce2 C3B 126.32(12) . . ?
C19B Ce2 C3B 81.60(13) . . ?
N1B Ce2 C12B 83.67(11) . . ?
C19B Ce2 C12B 117.23(13) . . ?
C3B Ce2 C12B 133.65(12) . . ?
N1B Ce2 C20B 91.24(12) . . ?
C19B Ce2 C20B 28.89(13) . . ?
C3B Ce2 C20B 90.04(13) . . ?
C12B Ce2 C20B 127.63(13) . . ?
N1B Ce2 C4B 106.28(12) . . ?
C19B Ce2 C4B 71.84(13) . . ?
C3B Ce2 C4B 28.77(13) . . ?
C12B Ce2 C4B 161.91(13) . . ?
C20B Ce2 C4B 68.26(13) . . ?
N1B Ce2 C13B 111.69(11) . . ?
C19B Ce2 C13B 97.44(13) . . ?
C3B Ce2 C13B 114.13(13) . . ?
C12B Ce2 C13B 28.56(12) . . ?
C20B Ce2 C13B 119.04(13) . . ?
C4B Ce2 C13B 140.84(13) . . ?
N1B Ce2 C5B 80.35(12) . . ?
C19B Ce2 C5B 94.53(13) . . ?
C3B Ce2 C5B 47.15(13) . . ?
C12B Ce2 C5B 148.23(13) . . ?
C20B Ce2 C5B 80.18(13) . . ?
C4B Ce2 C5B 28.57(13) . . ?
C13B Ce2 C5B 155.76(13) . . ?
N1B Ce2 C18B 115.00(11) . . ?
C19B Ce2 C18B 28.83(12) . . ?
C3B Ce2 C18B 104.46(13) . . ?
C12B Ce2 C18B 88.60(13) . . ?
C20B Ce2 C18B 47.18(13) . . ?
C4B Ce2 C18B 100.28(13) . . ?
C13B Ce2 C18B 72.24(12) . . ?
C5B Ce2 C18B 123.06(13) . . ?
N1B Ce2 C11B 78.96(11) . . ?
C19B Ce2 C11B 144.05(13) . . ?
C3B Ce2 C11B 114.65(13) . . ?
C12B Ce2 C11B 28.77(12) . . ?
C20B Ce2 C11B 154.66(13) . . ?
C4B Ce2 C11B 136.85(13) . . ?
C13B Ce2 C11B 47.01(13) . . ?
C5B Ce2 C11B 120.32(13) . . ?
C18B Ce2 C11B 116.46(12) . . ?
N1B Ce2 C9B 126.45(11) . . ?
C19B Ce2 C9B 105.45(13) . . ?
C3B Ce2 C9B 87.23(13) . . ?
C12B Ce2 C9B 48.06(12) . . ?
C20B Ce2 C9B 133.73(13) . . ?
C4B Ce2 C9B 115.80(13) . . ?
C13B Ce2 C9B 29.18(12) . . ?
C5B Ce2 C9B 126.82(12) . . ?
C18B Ce2 C9B 89.11(12) . . ?
C11B Ce2 C9B 47.76(12) . . ?
N1B Ce2 C2B 109.11(12) . . ?
C19B Ce2 C2B 110.30(12) . . ?
C3B Ce2 C2B 28.70(13) . . ?
C12B Ce2 C2B 115.77(13) . . ?
C20B Ce2 C2B 115.07(13) . . ?
C4B Ce2 C2B 47.04(13) . . ?
C13B Ce2 C2B 109.17(13) . . ?
C5B Ce2 C2B 46.69(13) . . ?
C18B Ce2 C2B 131.55(13) . . ?
C11B Ce2 C2B 90.25(13) . . ?
C9B Ce2 C2B 80.14(13) . . ?
C1B Si1B C8B 107.2(2) . . ?
C1B Si1B C7B 115.1(2) . . ?
C8B Si1B C7B 106.3(3) . . ?
C1B Si1B C6B 108.4(2) . . ?
C8B Si1B C6B 110.3(3) . . ?
C7B Si1B C6B 109.4(3) . . ?
C9B Si2B C14B 109.8(2) . . ?
C9B Si2B C16B 109.8(2) . . ?
C14B Si2B C16B 108.1(2) . . ?
C9B Si2B C15B 109.8(2) . . ?
C14B Si2B C15B 107.6(2) . . ?
C16B Si2B C15B 111.7(2) . . ?
C17B Si3B C23B 113.2(2) . . ?
C17B Si3B C22B 110.5(2) . . ?
C23B Si3B C22B 109.4(2) . . ?
C17B Si3B C24B 107.8(2) . . ?
C23B Si3B C24B 107.8(2) . . ?
C22B Si3B C24B 107.9(2) . . ?
C29B N1B C25B 116.7(4) . . ?
C29B N1B Ce2 127.6(3) . . ?
C25B N1B Ce2 115.6(3) . . ?
C2B C1B C5B 105.4(4) . . ?
C2B C1B Si1B 125.7(3) . . ?
C5B C1B Si1B 126.9(3) . . ?
C2B C1B Ce2 75.2(3) . . ?
C5B C1B Ce2 74.2(2) . . ?
Si1B C1B Ce2 128.2(2) . . ?
C1B C2B C3B 109.6(4) . . ?
C1B C2B Ce2 76.3(2) . . ?
C3B C2B Ce2 74.0(2) . . ?
C4B C3B C2B 107.9(4) . . ?
C4B C3B Ce2 76.4(2) . . ?
C2B C3B Ce2 77.3(2) . . ?
C5B C4B C3B 107.5(4) . . ?
C5B C4B Ce2 75.8(2) . . ?
C3B C4B Ce2 74.8(2) . . ?
C4B C5B C1B 109.6(4) . . ?
C4B C5B Ce2 75.6(3) . . ?
C1B C5B Ce2 76.8(2) . . ?
C10B C9B C13B 104.9(4) . . ?
C10B C9B Si2B 128.1(3) . . ?
C13B C9B Si2B 126.0(3) . . ?
C10B C9B Ce2 76.0(2) . . ?
C13B C9B Ce2 74.5(2) . . ?
Si2B C9B Ce2 123.08(19) . . ?
C11B C10B C9B 109.6(4) . . ?
C11B C10B Ce2 75.1(2) . . ?
C9B C10B Ce2 75.2(2) . . ?
C10B C11B C12B 107.9(4) . . ?
C10B C11B Ce2 76.5(2) . . ?
C12B C11B Ce2 74.7(2) . . ?
C13B C12B C11B 107.7(4) . . ?
C13B C12B Ce2 76.1(2) . . ?
C11B C12B Ce2 76.5(2) . . ?
C12B C13B C9B 109.7(4) . . ?
C12B C13B Ce2 75.4(2) . . ?
C9B C13B Ce2 76.3(2) . . ?
C21B C17B C18B 105.4(4) . . ?
C21B C17B Si3B 121.9(3) . . ?
C18B C17B Si3B 129.8(3) . . ?
C21B C17B Ce2 74.5(2) . . ?
C18B C17B Ce2 73.4(2) . . ?
Si3B C17B Ce2 131.80(19) . . ?
C19B C18B C17B 109.4(4) . . ?
C19B C18B Ce2 73.9(2) . . ?
C17B C18B Ce2 77.9(2) . . ?
C20B C19B C18B 107.9(4) . . ?
C20B C19B Ce2 77.0(2) . . ?
C18B C19B Ce2 77.3(2) . . ?
C21B C20B C19B 107.5(4) . . ?
C21B C20B Ce2 77.1(2) . . ?
C19B C20B Ce2 74.1(2) . . ?
C20B C21B C17B 109.8(4) . . ?
C20B C21B Ce2 74.4(2) . . ?
C17B C21B Ce2 77.0(2) . . ?
N1B C25B C26B 123.3(4) . . ?
C27B C26B C25B 118.5(4) . . ?
C26B C27B C28B 120.3(4) . . ?
C27B C28B C29B 116.4(4) . . ?
C27B C28B C30B 122.9(4) . . ?
C29B C28B C30B 120.7(4) . . ?
N1B C29B C28B 124.7(4) . . ?
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 N1A 2.693(3) . ?
Ce1 C19A 2.794(4) . ?
Ce1 C3A 2.809(4) . ?
Ce1 C18A 2.818(4) . ?
Ce1 C4A 2.824(4) . ?
Ce1 C20A 2.838(4) . ?
Ce1 C13A 2.844(4) . ?
Ce1 C9A 2.842(4) . ?
Ce1 C12A 2.843(4) . ?
Ce1 C11A 2.844(4) . ?
Ce1 C10A 2.845(4) . ?
Ce1 C2A 2.856(4) . ?
Ce1 C5A 2.858(4) . ?
Ce1 C17A 2.859(4) . ?
Ce1 C21A 2.860(4) . ?
Ce1 C1A 2.905(4) . ?
Si1A C7A 1.846(6) . ?
Si1A C1A 1.859(4) . ?
Si1A C8A 1.863(5) . ?
Si1A C6A 1.880(6) . ?
Si2A C9A 1.864(4) . ?
Si2A C15A 1.868(5) . ?
Si2A C14A 1.869(5) . ?
Si2A C16A 1.866(5) . ?
Si3A C24A 1.811(8) . ?
Si3A C22A 1.829(6) . ?
Si3A C17A 1.867(5) . ?
Si3A C23A 1.930(8) . ?
N1A C25A 1.336(5) . ?
N1A C29A 1.348(5) . ?
C1A C2A 1.420(6) . ?
C1A C5A 1.428(6) . ?
C2A C3A 1.401(6) . ?
C3A C4A 1.404(6) . ?
C4A C5A 1.402(6) . ?
C9A C10A 1.419(6) . ?
C9A C13A 1.436(6) . ?
C10A C11A 1.404(6) . ?
C11A C12A 1.416(6) . ?
C12A C13A 1.394(6) . ?
C17A C18A 1.412(6) . ?
C17A C21A 1.416(6) . ?
C18A C19A 1.406(7) . ?
C19A C20A 1.405(7) . ?
C20A C21A 1.398(6) . ?
C25A C26A 1.377(6) . ?
C26A C27A 1.383(6) . ?
C27A C28A 1.391(6) . ?
C28A C29A 1.378(6) . ?
C28A C30A 1.511(6) . ?
Ce2 N1B 2.709(3) . ?
Ce2 C19B 2.791(4) . ?
Ce2 C3B 2.812(4) . ?
Ce2 C12B 2.825(4) . ?
Ce2 C20B 2.828(4) . ?
Ce2 C4B 2.833(4) . ?
Ce2 C13B 2.833(4) . ?
Ce2 C5B 2.836(4) . ?
Ce2 C18B 2.834(4) . ?
Ce2 C11B 2.848(4) . ?
Ce2 C2B 2.855(4) . ?
Ce2 C9B 2.857(4) . ?
Ce2 C21B 2.861(4) . ?
Ce2 C10B 2.866(4) . ?
Ce2 C1B 2.870(4) . ?
Ce2 C17B 2.892(4) . ?
Si1B C1B 1.864(5) . ?
Si1B C8B 1.865(6) . ?
Si1B C7B 1.871(5) . ?
Si1B C6B 1.869(6) . ?
Si2B C9B 1.858(4) . ?
Si2B C14B 1.858(5) . ?
Si2B C16B 1.874(5) . ?
Si2B C15B 1.871(5) . ?
Si3B C17B 1.860(4) . ?
Si3B C23B 1.864(5) . ?
Si3B C22B 1.868(5) . ?
Si3B C24B 1.877(5) . ?
N1B C29B 1.332(5) . ?
N1B C25B 1.347(5) . ?
C1B C2B 1.409(6) . ?
C1B C5B 1.426(6) . ?
C2B C3B 1.405(6) . ?
C3B C4B 1.403(7) . ?
C4B C5B 1.399(7) . ?
C9B C10B 1.424(6) . ?
C9B C13B 1.434(6) . ?
C10B C11B 1.401(6) . ?
C11B C12B 1.409(6) . ?
C12B C13B 1.396(6) . ?
C17B C21B 1.413(6) . ?
C17B C18B 1.420(6) . ?
C18B C19B 1.401(6) . ?
C19B C20B 1.402(6) . ?
C20B C21B 1.401(6) . ?
C25B C26B 1.377(6) . ?
C26B C27B 1.378(6) . ?
C27B C28B 1.383(6) . ?
C28B C29B 1.397(6) . ?
C28B C30B 1.500(6) . ?
