#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:48:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/93/4349360.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_4349360
loop_
_publ_author_name
'Ortu, Fabrizio'
'Liu, Jingjing'
'Burton, Matthew'
'Fowler, Jonathan M.'
'Formanuik, Alasdair'
'Boulon, Marie-Emmanuelle'
'Chilton, Nicholas F.'
'Mills, David P.'
_publ_section_title
;
 Analysis of Lanthanide-Radical Magnetic Interactions in Ce(III)
 2,2'-Bipyridyl Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2496
_journal_page_last               2505
_journal_paper_doi               10.1021/acs.inorgchem.6b02683
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C80 H98 Ce2 O4 Si6, C7 H8'
_chemical_formula_sum            'C87 H106 Ce2 O4 Si6'
_chemical_formula_weight         1664.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.879(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1853(7)
_cell_length_b                   19.5732(6)
_cell_length_c                   21.1347(7)
_cell_measurement_reflns_used    12322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4206
_cell_measurement_theta_min      3.1530
_cell_volume                     8292.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   70.71  243.71   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669  329.2088 173

#__ type_ start__ end____ width___ exp.time_
  2 phi    -25.16  274.03   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 106.1694   95.0000   73.8669     -     299

#__ type_ start__ end____ width___ exp.time_
  3 phi    -25.79  188.34   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 228.1494  105.0000   73.8669     -     214

#__ type_ start__ end____ width___ exp.time_
  4 phi      6.50  333.70   1.0006   10.0000
omega____ theta____ kappa____ phi______ frames
 259.2097  113.0000   73.8669     -     327

#__ type_ start__ end____ width___ exp.time_
  5 omega  -60.34  123.66   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   73.8669  131.7094 184

#__ type_ start__ end____ width___ exp.time_
  6 phi   -120.64   76.48   1.0006    7.5000
omega____ theta____ kappa____ phi______ frames
 292.5994  -69.5000   73.8669     -     197

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.89  248.89   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669  249.2094 157

#__ type_ start__ end____ width___ exp.time_
  8 omega  119.92  235.92   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669   99.2081 116

#__ type_ start__ end____ width___ exp.time_
  9 omega  146.24  239.24   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   73.8669  174.2088 93
;
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0483662000
_diffrn_orient_matrix_UB_12      0.0443326000
_diffrn_orient_matrix_UB_13      0.0232750000
_diffrn_orient_matrix_UB_21      0.0527148000
_diffrn_orient_matrix_UB_22      0.0061891000
_diffrn_orient_matrix_UB_23      0.0698698000
_diffrn_orient_matrix_UB_31      0.0280938000
_diffrn_orient_matrix_UB_32      0.0646887000
_diffrn_orient_matrix_UB_33      -0.0227511000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24933
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.156
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54193
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+27.4646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5631
_reflns_number_total             7431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02683_si_002.cif
_cod_data_source_block           8
_cod_database_code               4349360
_manchester_internal_coll_name   xdpm31
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time '7.5 and 10s'
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w and \p scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   10/03/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 10/03/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 10/03/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 10/03/2015
_manchester_internal_validation_user FO
_manchester_internal_validation_date 24/11/2015
_manchester_internal_archive_date 24/11/2015
_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.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.762
_reflns_odcompleteness_completeness 94.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H45A(0.5) H45B(0.5) H45C(0.5)
 Fixed U12: C41(0) C44(0) C45(0)
 Fixed U23: C41(0) C44(0) C45(0)
 Fixed X: C41(0.5) C44(0.5) C45(0.5)
 Fixed Z: C41(0.25) C44(0.25) C45(0.25)
3.a Ternary CH refined with riding coordinates:
 C32(H32)
3.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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 0.55331(2) 0.13345(2) 0.53367(2) 0.01352(9) Uani 1 1 d . . . . .
Si1 Si 0.51160(8) 0.34408(7) 0.52624(8) 0.0204(3) Uani 1 1 d . . . . .
Si2 Si 0.38242(7) 0.22321(7) 0.39708(8) 0.0193(3) Uani 1 1 d . . . . .
Si3 Si 0.65014(8) 0.16414(8) 0.39744(9) 0.0240(3) Uani 1 1 d . . . . .
O1 O 0.63231(18) 0.15459(18) 0.62625(19) 0.0173(8) Uani 1 1 d . . . . .
O2 O 0.57868(18) 0.03636(17) 0.49021(19) 0.0174(8) Uani 1 1 d . . . . .
C1 C 0.5236(3) 0.2673(3) 0.4787(3) 0.0191(12) Uani 1 1 d . . . . .
C2 C 0.4761(3) 0.2242(3) 0.4315(3) 0.0165(11) Uani 1 1 d . . . . .
C3 C 0.5133(3) 0.1821(3) 0.4010(3) 0.0185(11) Uani 1 1 d . . . . .
H3 H 0.4944 0.1487 0.3677 0.022 Uiso 1 1 calc R . . . .
C4 C 0.5828(3) 0.1971(3) 0.4276(3) 0.0199(12) Uani 1 1 d . . . . .
C5 C 0.5879(3) 0.2504(3) 0.4755(3) 0.0205(12) Uani 1 1 d . . . . .
H5 H 0.6284 0.2714 0.5015 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4475(3) 0.4030(3) 0.4712(3) 0.0272(13) Uani 1 1 d . . . . .
H6A H 0.4589 0.4132 0.4308 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.4464 0.4455 0.4953 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.4036 0.3810 0.4586 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.5914(3) 0.3935(3) 0.5547(3) 0.0293(14) Uani 1 1 d . . . . .
H7A H 0.6271 0.3644 0.5831 0.044 Uiso 1 1 calc GR . . . .
H7B H 0.5859 0.4335 0.5803 0.044 Uiso 1 1 calc GR . . . .
H7C H 0.6032 0.4085 0.5157 0.044 Uiso 1 1 calc GR . . . .
C8 C 0.4873(3) 0.3221(3) 0.6017(3) 0.0287(14) Uani 1 1 d . . . . .
H8A H 0.4488 0.2913 0.5885 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.4756 0.3639 0.6208 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.5248 0.2995 0.6350 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.3510(3) 0.2909(3) 0.3327(3) 0.0303(15) Uani 1 1 d . . . . .
H9A H 0.3584 0.3359 0.3542 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.3032 0.2842 0.3098 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.3749 0.2883 0.3000 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.3423(3) 0.2326(3) 0.4640(3) 0.0238(13) Uani 1 1 d . . . . .
H10A H 0.3555 0.1941 0.4953 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.2937 0.2330 0.4435 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.3569 0.2755 0.4882 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.3571(3) 0.1393(3) 0.3537(3) 0.0262(13) Uani 1 1 d . . . . .
H11A H 0.3735 0.1364 0.3154 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.3084 0.1355 0.3380 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.3763 0.1019 0.3849 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.6778(4) 0.2348(4) 0.3544(4) 0.0433(19) Uani 1 1 d . . . . .
H12A H 0.6398 0.2514 0.3172 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.7126 0.2183 0.3371 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.6955 0.2722 0.3861 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.6167(4) 0.0936(3) 0.3362(3) 0.0328(15) Uani 1 1 d . . . . .
H13A H 0.6017 0.0560 0.3583 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.6518 0.0773 0.3191 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.5790 0.1106 0.2990 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.7233(3) 0.1352(3) 0.4690(4) 0.0340(15) Uani 1 1 d . . . . .
H14A H 0.7395 0.1732 0.5002 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.7589 0.1199 0.4522 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.7098 0.0973 0.4921 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.6440(3) 0.1424(3) 0.6942(3) 0.0159(11) Uani 1 1 d . . . . .
C16 C 0.7086(3) 0.1010(3) 0.7231(3) 0.0194(12) Uani 1 1 d . . . . .
C17 C 0.7575(3) 0.1034(3) 0.6921(3) 0.0205(12) Uani 1 1 d . . . . .
H17 H 0.7495 0.1289 0.6520 0.025 Uiso 1 1 calc R . . . .
C18 C 0.8173(3) 0.0692(3) 0.7186(3) 0.0257(13) Uani 1 1 d . . . . .
H18 H 0.8506 0.0730 0.6975 0.031 Uiso 1 1 calc R . . . .
C19 C 0.8293(3) 0.0297(3) 0.7749(3) 0.0287(14) Uani 1 1 d . . . . .
H19 H 0.8702 0.0055 0.7921 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7817(3) 0.0255(3) 0.8066(3) 0.0277(14) Uani 1 1 d . . . . .
H20 H 0.7898 -0.0013 0.8459 0.033 Uiso 1 1 calc R . . . .
C21 C 0.7216(3) 0.0607(3) 0.7808(3) 0.0232(13) Uani 1 1 d . . . . .
H21 H 0.6890 0.0574 0.8026 0.028 Uiso 1 1 calc R . . . .
C22 C 0.6516(3) 0.2102(3) 0.7322(3) 0.0202(12) Uani 1 1 d . . . . .
C23 C 0.6620(3) 0.2702(3) 0.7021(3) 0.0264(13) Uani 1 1 d . . . . .
H23 H 0.6641 0.2683 0.6579 0.032 Uiso 1 1 calc R . . . .
C24 C 0.6694(4) 0.3320(3) 0.7340(4) 0.0352(16) Uani 1 1 d . . . . .
H24 H 0.6763 0.3722 0.7119 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6667(3) 0.3356(3) 0.7986(4) 0.0339(16) Uani 1 1 d . . . . .
H25 H 0.6716 0.3783 0.8211 0.041 Uiso 1 1 calc R . . . .
C26 C 0.6567(3) 0.2761(4) 0.8303(4) 0.0337(15) Uani 1 1 d . . . . .
H26 H 0.6545 0.2780 0.8744 0.040 Uiso 1 1 calc R . . . .
C27 C 0.6500(3) 0.2146(3) 0.7975(3) 0.0269(13) Uani 1 1 d . . . . .
H27 H 0.6442 0.1741 0.8198 0.032 Uiso 1 1 calc R . . . .
C28 C 0.5878(3) -0.0207(3) 0.4623(3) 0.0150(11) Uani 1 1 d . . . . .
C29 C 0.5353(3) -0.0514(3) 0.4143(3) 0.0172(11) Uani 1 1 d . . . . .
C30 C 0.5345(3) -0.1182(3) 0.3832(3) 0.0190(12) Uani 1 1 d . . . . .
H30 H 0.5730 -0.1463 0.3989 0.023 Uiso 1 1 calc R . . . .
C31 C 0.4814(3) -0.1417(3) 0.3332(3) 0.0183(11) Uani 1 1 d . . . . .
H31 H 0.4838 -0.1867 0.3175 0.022 Uiso 1 1 calc R . . . .
C32 C 0.4185(3) -0.1015(3) 0.3006(3) 0.0171(11) Uani 1 1 d . . . . .
H32 H 0.4135 -0.0939 0.2524 0.021 Uiso 1 1 calc R . . . .
C33 C 0.4217(3) -0.0341(3) 0.3345(3) 0.0200(12) Uani 1 1 d . . . . .
H33 H 0.3846 -0.0043 0.3181 0.024 Uiso 1 1 calc R . . . .
C34 C 0.4732(3) -0.0125(3) 0.3866(3) 0.0171(11) Uani 1 1 d . . . . .
H34 H 0.4692 0.0301 0.4066 0.021 Uiso 1 1 calc R . . . .
C35 C 0.6591(3) -0.0444(3) 0.4842(3) 0.0169(11) Uani 1 1 d . . . . .
C36 C 0.6860(3) -0.0765(3) 0.4398(3) 0.0202(12) Uani 1 1 d . . . . .
H36 H 0.6585 -0.0869 0.3956 0.024 Uiso 1 1 calc R . . . .
C37 C 0.7535(3) -0.0930(3) 0.4608(3) 0.0282(14) Uani 1 1 d . . . . .
H37 H 0.7716 -0.1165 0.4313 0.034 Uiso 1 1 calc R . . . .
C38 C 0.7940(3) -0.0758(3) 0.5237(3) 0.0302(14) Uani 1 1 d . . . . .
H38 H 0.8401 -0.0869 0.5374 0.036 Uiso 1 1 calc R . . . .
C39 C 0.7676(3) -0.0421(3) 0.5673(3) 0.0296(14) Uani 1 1 d . . . . .
H39 H 0.7959 -0.0297 0.6106 0.036 Uiso 1 1 calc R . . . .
C40 C 0.7009(3) -0.0265(3) 0.5481(3) 0.0234(12) Uani 1 1 d . . . . .
H40 H 0.6832 -0.0037 0.5782 0.028 Uiso 1 1 calc R . . . .
C41 C 0.5000 0.4615(6) 0.2500 0.051(3) Uani 1 2 d S T P . .
C42 C 0.5146(4) 0.4244(5) 0.3088(5) 0.058(2) Uani 1 1 d . . . . .
H42 H 0.5240 0.4481 0.3500 0.069 Uiso 1 1 calc R . . . .
C43 C 0.5157(4) 0.3555(5) 0.3092(5) 0.062(2) Uani 1 1 d . . . . .
H43 H 0.5274 0.3317 0.3506 0.074 Uiso 1 1 calc R . . . .
C44 C 0.5000 0.3191(8) 0.2500 0.059(3) Uani 1 2 d S T P . .
H44 H 0.5000 0.2706 0.2500 0.071 Uiso 1 2 calc RS T P . .
C45 C 0.5000 0.5332(8) 0.2500 0.116(8) Uani 1 2 d S T P . .
H45A H 0.5114 0.5499 0.2961 0.173 Uiso 0.5 1 calc R . . A -1
H45B H 0.5330 0.5499 0.2301 0.173 Uiso 0.5 1 calc R . . A -1
H45C H 0.4556 0.5499 0.2238 0.173 Uiso 0.5 1 calc R . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Ce Ce -1.8480 9.6600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2540 0.3300 '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
O1 Ce1 O2 108.28(13) . .
O1 Ce1 C1 101.35(15) . .
O1 Ce1 C2 130.48(15) . .
O1 Ce1 C3 136.91(15) . .
O1 Ce1 C4 109.31(16) . .
O1 Ce1 C5 90.28(15) . .
O1 Ce1 C29 99.62(15) . 5_656
O1 Ce1 C30 86.20(15) . 5_656
O1 Ce1 C34 82.89(14) . 5_656
O2 Ce1 C1 131.27(16) . .
O2 Ce1 C2 111.68(15) . .
O2 Ce1 C3 85.07(15) . .
O2 Ce1 C4 84.50(15) . .
O2 Ce1 C5 112.30(15) . .
O2 Ce1 C29 87.54(14) . 5_656
O2 Ce1 C30 115.85(14) . 5_656
O2 Ce1 C34 71.46(14) . 5_656
C1 Ce1 C2 29.16(16) . .
C1 Ce1 C29 124.80(15) . 5_656
C1 Ce1 C30 103.69(15) . 5_656
C1 Ce1 C34 151.54(15) . 5_656
C2 Ce1 C29 110.02(15) . 5_656
C2 Ce1 C30 101.23(15) . 5_656
C2 Ce1 C34 137.11(15) . 5_656
C3 Ce1 C1 47.84(16) . .
C3 Ce1 C2 29.12(16) . .
C3 Ce1 C29 122.24(16) . 5_656
C3 Ce1 C30 125.46(16) . 5_656
C3 Ce1 C34 139.37(15) . 5_656
C4 Ce1 C1 48.98(16) . .
C4 Ce1 C2 48.94(15) . .
C4 Ce1 C3 29.36(16) . .
C4 Ce1 C29 151.05(16) . 5_656
C4 Ce1 C30 149.84(15) . 5_656
C4 Ce1 C34 155.61(16) . 5_656
C5 Ce1 C1 29.13(15) . .
C5 Ce1 C2 47.97(15) . .
C5 Ce1 C3 47.60(16) . .
C5 Ce1 C4 29.62(17) . .
C5 Ce1 C29 153.93(15) . 5_656
C5 Ce1 C30 130.27(15) . 5_656
C5 Ce1 C34 173.02(16) . 5_656
C29 Ce1 C30 28.66(14) 5_656 5_656
C29 Ce1 C34 28.24(14) 5_656 5_656
C30 Ce1 C34 48.13(14) 5_656 5_656
C1 Si1 C6 111.0(3) . .
C1 Si1 C8 113.2(3) . .
C6 Si1 C8 109.0(3) . .
C7 Si1 C1 108.8(3) . .
C7 Si1 C6 106.3(3) . .
C7 Si1 C8 108.3(3) . .
C2 Si2 C10 112.7(3) . .
C9 Si2 C2 111.0(3) . .
C9 Si2 C10 109.8(3) . .
C9 Si2 C11 106.8(3) . .
C11 Si2 C2 107.3(3) . .
C11 Si2 C10 109.1(3) . .
C4 Si3 C13 109.4(3) . .
C4 Si3 C14 110.9(3) . .
C12 Si3 C4 108.0(3) . .
C12 Si3 C13 108.7(3) . .
C12 Si3 C14 108.3(3) . .
C13 Si3 C14 111.5(3) . .
C15 O1 Ce1 136.5(3) . .
C28 O2 Ce1 174.9(4) . .
Si1 C1 Ce1 124.7(3) . .
C2 C1 Ce1 75.9(3) . .
C2 C1 Si1 131.1(4) . .
C5 C1 Ce1 73.6(3) . .
C5 C1 Si1 120.7(4) . .
C5 C1 C2 107.3(5) . .
Si2 C2 Ce1 124.0(2) . .
C1 C2 Ce1 75.0(3) . .
C1 C2 Si2 133.5(4) . .
C3 C2 Ce1 73.7(3) . .
C3 C2 Si2 119.2(4) . .
C3 C2 C1 106.6(5) . .
Ce1 C3 H3 115.1 . .
C2 C3 Ce1 77.2(3) . .
C2 C3 H3 124.6 . .
C4 C3 Ce1 74.9(3) . .
C4 C3 C2 110.8(5) . .
C4 C3 H3 124.6 . .
Si3 C4 Ce1 121.0(2) . .
C3 C4 Ce1 75.8(3) . .
C3 C4 Si3 127.2(5) . .
C3 C4 C5 105.0(5) . .
C5 C4 Ce1 75.1(3) . .
C5 C4 Si3 127.2(4) . .
Ce1 C5 H5 114.5 . .
C1 C5 Ce1 77.3(3) . .
C1 C5 C4 110.4(5) . .
C1 C5 H5 124.8 . .
C4 C5 Ce1 75.3(3) . .
C4 C5 H5 124.8 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si2 C10 H10A 109.5 . .
Si2 C10 H10B 109.5 . .
Si2 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si2 C11 H11A 109.5 . .
Si2 C11 H11B 109.5 . .
Si2 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si3 C12 H12A 109.5 . .
Si3 C12 H12B 109.5 . .
Si3 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si3 C13 H13A 109.5 . .
Si3 C13 H13B 109.5 . .
Si3 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si3 C14 H14A 109.5 . .
Si3 C14 H14B 109.5 . .
Si3 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O1 C15 C16 109.7(4) . .
O1 C15 C22 110.3(4) . .
O1 C15 C32 106.5(4) . 5_656
C16 C15 C32 111.2(4) . 5_656
C22 C15 C16 108.6(4) . .
C22 C15 C32 110.5(4) . 5_656
C17 C16 C15 119.7(5) . .
C17 C16 C21 117.5(5) . .
C21 C16 C15 122.8(5) . .
C16 C17 H17 119.5 . .
C18 C17 C16 121.1(6) . .
C18 C17 H17 119.5 . .
C17 C18 H18 119.6 . .
C19 C18 C17 120.8(6) . .
C19 C18 H18 119.6 . .
C18 C19 H19 120.2 . .
C18 C19 C20 119.6(6) . .
C20 C19 H19 120.2 . .
C19 C20 H20 120.0 . .
C19 C20 C21 119.9(6) . .
C21 C20 H20 120.0 . .
C16 C21 H21 119.5 . .
C20 C21 C16 121.1(6) . .
C20 C21 H21 119.5 . .
C23 C22 C15 119.8(6) . .
C23 C22 C27 117.4(5) . .
C27 C22 C15 122.8(5) . .
C22 C23 H23 118.9 . .
C24 C23 C22 122.2(6) . .
C24 C23 H23 118.9 . .
C23 C24 H24 120.2 . .
C23 C24 C25 119.6(6) . .
C25 C24 H24 120.2 . .
C24 C25 H25 120.3 . .
C24 C25 C26 119.5(6) . .
C26 C25 H25 120.3 . .
C25 C26 H26 120.1 . .
C27 C26 C25 119.8(7) . .
C27 C26 H26 120.1 . .
C22 C27 H27 119.2 . .
C26 C27 C22 121.5(6) . .
C26 C27 H27 119.2 . .
O2 C28 C29 120.3(5) . .
O2 C28 C35 113.9(5) . .
C29 C28 C35 125.6(5) . .
C28 C29 Ce1 115.0(4) . 5_656
C28 C29 C30 127.7(5) . .
C28 C29 C34 118.2(5) . .
C30 C29 Ce1 76.3(3) . 5_656
C30 C29 C34 114.0(5) . .
C34 C29 Ce1 80.4(3) . 5_656
Ce1 C30 H30 111.7 5_656 .
C29 C30 Ce1 75.0(3) . 5_656
C29 C30 H30 118.6 . .
C31 C30 Ce1 84.6(3) . 5_656
C31 C30 C29 122.8(5) . .
C31 C30 H30 118.6 . .
C30 C31 H31 117.6 . .
C30 C31 C32 124.7(5) . .
C32 C31 H31 117.6 . .
C15 C32 H32 109.3 5_656 .
C31 C32 C15 109.8(4) . 5_656
C31 C32 H32 109.3 . .
C33 C32 C15 108.8(4) . 5_656
C33 C32 C31 110.2(5) . .
C33 C32 H32 109.3 . .
C32 C33 H33 117.6 . .
C34 C33 C32 124.8(5) . .
C34 C33 H33 117.6 . .
Ce1 C34 H34 112.0 5_656 .
C29 C34 Ce1 71.4(3) . 5_656
C29 C34 H34 118.3 . .
C33 C34 Ce1 87.9(3) . 5_656
C33 C34 C29 123.3(5) . .
C33 C34 H34 118.3 . .
C36 C35 C28 121.4(5) . .
C36 C35 C40 119.6(5) . .
C40 C35 C28 118.6(5) . .
C35 C36 H36 120.3 . .
C37 C36 C35 119.4(6) . .
C37 C36 H36 120.3 . .
C36 C37 H37 119.7 . .
C38 C37 C36 120.6(6) . .
C38 C37 H37 119.7 . .
C37 C38 H38 120.0 . .
C37 C38 C39 120.0(6) . .
C39 C38 H38 120.0 . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.4(6) . .
C40 C39 H39 119.8 . .
C35 C40 H40 120.0 . .
C39 C40 C35 120.0(6) . .
C39 C40 H40 120.0 . .
C42 C41 C42 116.8(12) 2_655 .
C42 C41 C45 121.6(6) 2_655 .
C42 C41 C45 121.6(6) . .
C41 C42 H42 119.0 . .
C43 C42 C41 121.9(10) . .
C43 C42 H42 119.0 . .
C42 C43 H43 119.7 . .
C42 C43 C44 120.7(11) . .
C44 C43 H43 119.7 . .
C43 C44 C43 118.0(14) 2_655 .
C43 C44 H44 121.0 . .
C43 C44 H44 121.0 2_655 .
C41 C45 H45A 109.5 . .
C41 C45 H45B 109.5 . .
C41 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.164(4) .
Ce1 O2 2.250(4) .
Ce1 C1 2.852(5) .
Ce1 C2 2.864(5) .
Ce1 C3 2.819(6) .
Ce1 C4 2.807(6) .
Ce1 C5 2.805(5) .
Ce1 C29 2.941(5) 5_656
Ce1 C30 2.958(6) 5_656
Ce1 C34 3.061(5) 5_656
Si1 C1 1.871(6) .
Si1 C6 1.872(6) .
Si1 C7 1.871(6) .
Si1 C8 1.877(7) .
Si2 C2 1.880(5) .
Si2 C9 1.862(6) .
Si2 C10 1.880(6) .
Si2 C11 1.874(6) .
Si3 C4 1.856(6) .
Si3 C12 1.852(7) .
Si3 C13 1.868(7) .
Si3 C14 1.869(6) .
O1 C15 1.396(6) .
O2 C28 1.306(6) .
C1 C2 1.439(8) .
C1 C5 1.423(8) .
C2 C3 1.429(8) .
C3 H3 0.9500 .
C3 C4 1.426(8) .
C4 C5 1.434(8) .
C5 H5 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.537(7) .
C15 C22 1.531(7) .
C15 C32 1.583(7) 5_656
C16 C17 1.395(8) .
C16 C21 1.401(8) .
C17 H17 0.9500 .
C17 C18 1.382(8) .
C18 H18 0.9500 .
C18 C19 1.372(9) .
C19 H19 0.9500 .
C19 C20 1.382(9) .
C20 H20 0.9500 .
C20 C21 1.393(8) .
C21 H21 0.9500 .
C22 C23 1.387(8) .
C22 C27 1.392(9) .
C23 H23 0.9500 .
C23 C24 1.369(8) .
C24 H24 0.9500 .
C24 C25 1.387(10) .
C25 H25 0.9500 .
C25 C26 1.394(10) .
C26 H26 0.9500 .
C26 C27 1.373(9) .
C27 H27 0.9500 .
C28 C29 1.377(8) .
C28 C35 1.504(7) .
C29 Ce1 2.941(5) 5_656
C29 C30 1.460(7) .
C29 C34 1.469(7) .
C30 Ce1 2.958(5) 5_656
C30 H30 0.9500 .
C30 C31 1.352(8) .
C31 H31 0.9500 .
C31 C32 1.508(7) .
C32 C15 1.583(7) 5_656
C32 H32 1.0000 .
C32 C33 1.493(7) .
C33 H33 0.9500 .
C33 C34 1.343(8) .
C34 Ce1 3.061(5) 5_656
C34 H34 0.9500 .
C35 C36 1.394(8) .
C35 C40 1.400(8) .
C36 H36 0.9500 .
C36 C37 1.391(8) .
C37 H37 0.9500 .
C37 C38 1.370(9) .
C38 H38 0.9500 .
C38 C39 1.389(9) .
C39 H39 0.9500 .
C39 C40 1.371(8) .
C40 H40 0.9500 .
C41 C42 1.385(11) .
C41 C42 1.385(11) 2_655
C41 C45 1.405(19) .
C42 H42 0.9500 .
C42 C43 1.348(13) .
C43 H43 0.9500 .
C43 C44 1.384(12) .
C44 C43 1.384(12) 2_655
C44 H44 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ce1 O1 C15 C16 121.9(4) . .
Ce1 O1 C15 C22 -118.5(4) . .
Ce1 O1 C15 C32 1.4(6) . 5_656
Ce1 C1 C2 Si2 122.9(5) . .
Ce1 C1 C2 C3 -67.4(4) . .
Ce1 C1 C5 C4 68.8(4) . .
Ce1 C2 C3 C4 -68.1(4) . .
Ce1 C3 C4 Si3 118.3(4) . .
Ce1 C3 C4 C5 -70.0(4) . .
Ce1 C4 C5 C1 -70.1(4) . .
Ce1 C29 C30 C31 73.2(5) 5_656 .
Ce1 C29 C34 C33 -74.5(5) 5_656 .
Ce1 C30 C31 C32 71.9(5) 5_656 .
Si1 C1 C2 Ce1 -124.0(5) . .
Si1 C1 C2 Si2 -1.1(9) . .
Si1 C1 C2 C3 168.5(4) . .
Si1 C1 C5 Ce1 121.0(4) . .
Si1 C1 C5 C4 -170.2(4) . .
Si2 C2 C3 Ce1 -120.3(3) . .
Si2 C2 C3 C4 171.6(4) . .
Si3 C4 C5 Ce1 -117.8(4) . .
Si3 C4 C5 C1 172.1(4) . .
O1 C15 C16 C17 24.2(6) . .
O1 C15 C16 C21 -156.6(5) . .
O1 C15 C22 C23 -15.0(7) . .
O1 C15 C22 C27 166.5(5) . .
O2 C28 C29 Ce1 -81.2(5) . 5_656
O2 C28 C29 C30 -172.9(5) . .
O2 C28 C29 C34 11.2(8) . .
O2 C28 C35 C36 -143.7(5) . .
O2 C28 C35 C40 28.7(7) . .
C1 C2 C3 Ce1 68.3(4) . .
C1 C2 C3 C4 0.2(6) . .
C2 C1 C5 Ce1 -69.0(4) . .
C2 C1 C5 C4 -0.2(6) . .
C2 C3 C4 Ce1 69.6(4) . .
C2 C3 C4 Si3 -172.1(4) . .
C2 C3 C4 C5 -0.3(6) . .
C3 C4 C5 Ce1 70.5(4) . .
C3 C4 C5 C1 0.4(6) . .
C5 C1 C2 Ce1 67.5(4) . .
C5 C1 C2 Si2 -169.6(4) . .
C5 C1 C2 C3 0.0(6) . .
C6 Si1 C1 Ce1 -145.8(3) . .
C6 Si1 C1 C2 -43.6(6) . .
C6 Si1 C1 C5 123.6(5) . .
C7 Si1 C1 Ce1 97.6(3) . .
C7 Si1 C1 C2 -160.2(5) . .
C7 Si1 C1 C5 7.0(6) . .
C8 Si1 C1 Ce1 -22.8(4) . .
C8 Si1 C1 C2 79.3(6) . .
C8 Si1 C1 C5 -113.4(5) . .
C9 Si2 C2 Ce1 179.0(3) . .
C9 Si2 C2 C1 76.9(6) . .
C9 Si2 C2 C3 -91.7(5) . .
C10 Si2 C2 Ce1 55.3(4) . .
C10 Si2 C2 C1 -46.8(6) . .
C10 Si2 C2 C3 144.6(4) . .
C11 Si2 C2 Ce1 -64.8(4) . .
C11 Si2 C2 C1 -166.8(5) . .
C11 Si2 C2 C3 24.6(5) . .
C12 Si3 C4 Ce1 -157.3(3) . .
C12 Si3 C4 C3 107.2(6) . .
C12 Si3 C4 C5 -62.8(6) . .
C13 Si3 C4 Ce1 84.5(4) . .
C13 Si3 C4 C3 -11.0(6) . .
C13 Si3 C4 C5 179.0(5) . .
C14 Si3 C4 Ce1 -38.9(4) . .
C14 Si3 C4 C3 -134.4(5) . .
C14 Si3 C4 C5 55.6(6) . .
C15 C16 C17 C18 177.1(5) . .
C15 C16 C21 C20 -178.0(5) . .
C15 C22 C23 C24 -179.7(6) . .
C15 C22 C27 C26 -179.7(5) . .
C15 C32 C33 C34 120.4(6) 5_656 .
C16 C15 C22 C23 105.3(6) . .
C16 C15 C22 C27 -73.2(6) . .
C16 C17 C18 C19 2.5(9) . .
C17 C16 C21 C20 1.2(8) . .
C17 C18 C19 C20 -1.6(9) . .
C18 C19 C20 C21 0.6(9) . .
C19 C20 C21 C16 -0.4(9) . .
C21 C16 C17 C18 -2.2(8) . .
C22 C15 C16 C17 -96.4(6) . .
C22 C15 C16 C21 82.8(6) . .
C22 C23 C24 C25 0.2(10) . .
C23 C22 C27 C26 1.7(9) . .
C23 C24 C25 C26 0.2(10) . .
C24 C25 C26 C27 0.4(10) . .
C25 C26 C27 C22 -1.4(10) . .
C27 C22 C23 C24 -1.1(9) . .
C28 C29 C30 Ce1 111.2(6) . 5_656
C28 C29 C30 C31 -175.6(6) . .
C28 C29 C34 Ce1 -113.3(5) . 5_656
C28 C29 C34 C33 172.2(6) . .
C28 C35 C36 C37 175.3(5) . .
C28 C35 C40 C39 -174.2(5) . .
C29 C28 C35 C36 32.0(8) . .
C29 C28 C35 C40 -155.6(6) . .
C29 C30 C31 C32 3.7(9) . .
C30 C29 C34 Ce1 70.3(4) . 5_656
C30 C29 C34 C33 -4.2(8) . .
C30 C31 C32 C15 -123.7(6) . 5_656
C30 C31 C32 C33 -3.8(8) . .
C31 C32 C33 C34 0.0(8) . .
C32 C15 C16 C17 141.8(5) 5_656 .
C32 C15 C16 C21 -39.1(7) 5_656 .
C32 C15 C22 C23 -132.4(5) 5_656 .
C32 C15 C22 C27 49.1(7) 5_656 .
C32 C33 C34 Ce1 -62.0(6) . 5_656
C32 C33 C34 C29 4.0(9) . .
C34 C29 C30 Ce1 -72.8(4) . 5_656
C34 C29 C30 C31 0.4(8) . .
C35 C28 C29 Ce1 103.4(5) . 5_656
C35 C28 C29 C30 11.6(9) . .
C35 C28 C29 C34 -164.2(5) . .
C35 C36 C37 C38 -2.5(9) . .
C36 C35 C40 C39 -1.6(9) . .
C36 C37 C38 C39 0.6(10) . .
C37 C38 C39 C40 0.8(10) . .
C38 C39 C40 C35 -0.3(9) . .
C40 C35 C36 C37 2.9(8) . .
C41 C42 C43 C44 -2.2(12) . .
C42 C41 C42 C43 1.1(6) 2_655 .
C42 C43 C44 C43 1.1(6) . 2_655
C45 C41 C42 C43 -178.9(6) . .
