# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1056158'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm42
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 15s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO/CAPG
_manchester_internal_coll_date   28/04/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 23/04/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 23/04/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 24/04/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?


# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No diffraction was observed past 1.2 A and the data was
          trimmed.
;
_vrf_REFNR01_1                   
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: No diffraction was observed past 1.2 A and the data was
          trimmed.
;
_vrf_PLAT088_1                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.96 Note  
RESPONSE: No diffraction was observed past 1.2 A and the data was
          trimmed.
;
# end Validation Reply Form

_refine_special_details          
;
Positional disorder was identified on the THF molecule
present in the lattice. This was modelled over two positions
and the two components were refined competitively, converging
at a ratio of 0.553(10):0.447(10). Rigid bond restraints were applied
to the C-C and C-O distances of the disordered molecules. Furthermore
restraints were applied to the anisotropic displacement parameters.
;


_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H29 K O Si2, C4 H8 O'
_chemical_formula_sum            'C19 H37 K O2 Si2'
_chemical_formula_weight         392.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'K C14 Si3 H24'
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'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0903(5)
_cell_length_b                   10.8463(5)
_cell_length_c                   21.9151(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.491(4)
_cell_angle_gamma                90
_cell_volume                     2394.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      22.3550
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.9281
_exptl_crystal_size_mid          0.1995
_exptl_crystal_size_min          0.1639
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5817
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        18.844
_diffrn_reflns_theta_max         18.844
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        6.1663   77.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -        6.1663   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00   -6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -5.6194   90.0000  -30.0000 40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0689712000
_diffrn_orient_matrix_UB_12      0.0131117000
_diffrn_orient_matrix_UB_13      0.0009713000
_diffrn_orient_matrix_UB_21      0.0037848000
_diffrn_orient_matrix_UB_22      -0.0259668000
_diffrn_orient_matrix_UB_23      -0.0295499000
_diffrn_orient_matrix_UB_31      -0.0137025000
_diffrn_orient_matrix_UB_32      0.0585153000
_diffrn_orient_matrix_UB_33      -0.0133785000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1595
_reflns_number_total             1872
_reflns_odcompleteness_completeness 70.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+6.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1456
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16A-O2A = O2-C16 = C16A-C17A = O2-C19
 1.44 with sigma of 0.008
 C18-C16
 2.5 with sigma of 0.008
 C19-C17
 2.5 with sigma of 0.008
 C18A-C17A = C17-C16 = C19A-O2A = C18-C19
 1.55 with sigma of 0.008
 C17-C18 = C19A-C18A
 1.57 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
O2 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim O2A \\sim C16A \\sim C17A
\\sim C18A \\sim C19A: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008
4. Others
 Sof(O2A)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(O2)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=
 Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C16A(H16C,H16D),
 C17A(H17C,H17D), C18A(H18C,H18D), C19A(H19C,H19D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
5.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K1 K 0.19790(12) 0.84837(11) 0.22114(5) 0.0361(5) Uani 1 1 d . . . . .
Si1 Si 0.08302(16) 0.61198(14) 0.36399(7) 0.0376(6) Uani 1 1 d . . . . .
Si2 Si 0.51110(16) 0.61142(15) 0.19752(7) 0.0375(6) Uani 1 1 d . . . . .
O1 O 0.0087(4) 0.8648(4) 0.13083(19) 0.0565(13) Uani 1 1 d . . . . .
C1 C 0.1714(5) 0.6044(5) 0.2931(2) 0.0284(15) Uani 1 1 d . . . . .
C2 C 0.3079(6) 0.6263(5) 0.2867(3) 0.0309(15) Uani 1 1 d . . . . .
H2 H 0.3671 0.6520 0.3183 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3433(5) 0.6040(5) 0.2260(3) 0.0304(15) Uani 1 1 d . . . . .
C4 C 0.2228(6) 0.5666(5) 0.1940(3) 0.0322(15) Uani 1 1 d . . . . .
H4 H 0.2139 0.5451 0.1529 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1205(6) 0.5670(5) 0.2337(3) 0.0333(15) Uani 1 1 d . . . . .
H5 H 0.0326 0.5462 0.2233 0.040 Uiso 1 1 calc R . . . .
C6 C 0.1393(6) 0.7482(6) 0.4107(3) 0.0569(18) Uani 1 1 d . . . . .
H6A H 0.1234 0.8222 0.3873 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.2325 0.7408 0.4218 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.0909 0.7517 0.4471 0.085 Uiso 1 1 calc GR . . . .
C7 C 0.1163(6) 0.4707(6) 0.4115(3) 0.0552(18) Uani 1 1 d . . . . .
H7A H 0.0763 0.4797 0.4499 0.083 Uiso 1 1 calc GR . . . .
H7B H 0.2104 0.4599 0.4187 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.0794 0.4000 0.3903 0.083 Uiso 1 1 calc GR . . . .
C8 C -0.1010(6) 0.6203(6) 0.3461(3) 0.0552(19) Uani 1 1 d . . . . .
H8A H -0.1290 0.5509 0.3213 0.083 Uiso 1 1 calc GR . . . .
H8B H -0.1224 0.6952 0.3244 0.083 Uiso 1 1 calc GR . . . .
H8C H -0.1459 0.6189 0.3835 0.083 Uiso 1 1 calc GR . . . .
C9 C 0.5981(6) 0.7515(6) 0.2291(3) 0.0509(18) Uani 1 1 d . . . . .
H9A H 0.6864 0.7544 0.2151 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.6026 0.7481 0.2730 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.5502 0.8238 0.2155 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.6118(6) 0.4741(6) 0.2231(3) 0.0584(19) Uani 1 1 d . . . . .
H10A H 0.5717 0.4008 0.2058 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.6152 0.4688 0.2669 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.7002 0.4823 0.2097 0.088 Uiso 1 1 calc GR . . . .
C11 C 0.5016(6) 0.6130(5) 0.1118(3) 0.0495(17) Uani 1 1 d . . . . .
H11A H 0.4585 0.5392 0.0966 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.5897 0.6168 0.0976 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.4519 0.6836 0.0972 0.074 Uiso 1 1 calc GR . . . .
C12 C -0.0784(7) 0.7636(6) 0.1172(3) 0.062(2) Uani 1 1 d . . . . .
H12A H -0.1087 0.7278 0.1545 0.075 Uiso 1 1 calc R . . . .
H12B H -0.0341 0.7002 0.0948 0.075 Uiso 1 1 calc R . . . .
C13 C -0.1923(7) 0.8166(8) 0.0792(3) 0.086(3) Uani 1 1 d . . . . .
H13A H -0.2251 0.7579 0.0485 0.103 Uiso 1 1 calc R . . . .
H13B H -0.2643 0.8384 0.1045 0.103 Uiso 1 1 calc R . . . .
C14 C -0.1400(7) 0.9258(7) 0.0506(3) 0.072(2) Uani 1 1 d . . . . .
H14A H -0.2088 0.9871 0.0426 0.087 Uiso 1 1 calc R . . . .
H14B H -0.1006 0.9053 0.0126 0.087 Uiso 1 1 calc R . . . .
C15 C -0.0389(7) 0.9697(7) 0.0968(3) 0.073(2) Uani 1 1 d . . . . .
H15A H 0.0334 1.0093 0.0772 0.088 Uiso 1 1 calc R . . . .
H15B H -0.0775 1.0290 0.1238 0.088 Uiso 1 1 calc R . . . .
O2 O 0.1154(16) 0.7583(13) -0.0378(6) 0.110(3) Uani 0.447(10) 1 d D U P A 1
C16 C 0.2252(19) 0.7038(14) -0.0025(9) 0.108(3) Uani 0.447(10) 1 d D U P A 1
H16A H 0.2176 0.7206 0.0407 0.130 Uiso 0.447(10) 1 calc R . P A 1
H16B H 0.3083 0.7385 -0.0146 0.130 Uiso 0.447(10) 1 calc R . P A 1
C17 C 0.223(2) 0.5618(14) -0.0141(9) 0.107(3) Uani 0.447(10) 1 d D U P A 1
H17A H 0.1895 0.5183 0.0205 0.129 Uiso 0.447(10) 1 calc R . P A 1
H17B H 0.3109 0.5314 -0.0212 0.129 Uiso 0.447(10) 1 calc R . P A 1
C18 C 0.127(2) 0.5452(13) -0.0726(9) 0.107(3) Uani 0.447(10) 1 d D U P A 1
H18A H 0.1753 0.5184 -0.1072 0.129 Uiso 0.447(10) 1 calc R . P A 1
H18B H 0.0580 0.4853 -0.0655 0.129 Uiso 0.447(10) 1 calc R . P A 1
C19 C 0.066(2) 0.6759(14) -0.0843(8) 0.108(3) Uani 0.447(10) 1 d D U P A 1
H19A H 0.0894 0.7060 -0.1239 0.129 Uiso 0.447(10) 1 calc R . P A 1
H19B H -0.0299 0.6715 -0.0843 0.129 Uiso 0.447(10) 1 calc R . P A 1
O2A O 0.0403(12) 0.7085(12) -0.0282(5) 0.109(3) Uani 0.553(10) 1 d D U P A 2
C16A C 0.1726(13) 0.6930(18) -0.0003(8) 0.108(3) Uani 0.553(10) 1 d D U P A 2
H16C H 0.2177 0.7721 0.0006 0.130 Uiso 0.553(10) 1 calc R . P A 2
H16D H 0.1665 0.6660 0.0416 0.130 Uiso 0.553(10) 1 calc R . P A 2
C17A C 0.2501(16) 0.6054(17) -0.0320(7) 0.107(3) Uani 0.553(10) 1 d D U P A 2
H17C H 0.2597 0.5286 -0.0095 0.129 Uiso 0.553(10) 1 calc R . P A 2
H17D H 0.3375 0.6379 -0.0390 0.129 Uiso 0.553(10) 1 calc R . P A 2
C18A C 0.1676(12) 0.5879(19) -0.0919(7) 0.107(3) Uani 0.553(10) 1 d D U P A 2
H18C H 0.1749 0.5035 -0.1059 0.129 Uiso 0.553(10) 1 calc R . P A 2
H18D H 0.1995 0.6422 -0.1230 0.129 Uiso 0.553(10) 1 calc R . P A 2
C19A C 0.0217(12) 0.6181(17) -0.0808(7) 0.109(3) Uani 0.553(10) 1 d D U P A 2
H19C H -0.0235 0.6559 -0.1164 0.130 Uiso 0.553(10) 1 calc R . P A 2
H19D H -0.0267 0.5453 -0.0693 0.130 Uiso 0.553(10) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 O1 2.671(4) . ?
K1 C1 3.098(5) 2 ?
K1 C2 2.984(5) . ?
K1 C2 3.020(5) 2 ?
K1 C3 3.028(5) . ?
K1 C3 3.044(5) 2 ?
K1 C4 3.127(5) . ?
K1 C4 3.085(5) 2 ?
K1 C5 3.166(5) . ?
K1 C5 3.121(5) 2 ?
Si1 C1 1.840(6) . ?
Si1 C6 1.866(6) . ?
Si1 C7 1.872(6) . ?
Si1 C8 1.877(6) . ?
Si2 C3 1.842(6) . ?
Si2 C9 1.867(6) . ?
Si2 C10 1.870(6) . ?
Si2 C11 1.876(6) . ?
O1 C12 1.426(7) . ?
O1 C15 1.428(7) . ?
C1 K1 3.098(5) 2_545 ?
C1 C2 1.413(7) . ?
C1 C5 1.427(7) . ?
C2 K1 3.019(5) 2_545 ?
C2 H2 0.9300 . ?
C2 C3 1.419(7) . ?
C3 K1 3.044(5) 2_545 ?
C3 C4 1.425(7) . ?
C4 K1 3.085(5) 2_545 ?
C4 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C5 K1 3.121(5) 2_545 ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.493(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.454(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.472(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O2 C16 1.440(8) . ?
O2 C19 1.421(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.561(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.570(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.560(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O2A C16A 1.444(8) . ?
O2A C19A 1.517(8) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C17A 1.437(8) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C18A 1.523(8) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C19A 1.542(8) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?

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
O1 K1 C1 98.93(14) . 2 ?
O1 K1 C2 129.69(15) . . ?
O1 K1 C2 83.16(14) . 2 ?
O1 K1 C3 96.52(14) . 2 ?
O1 K1 C3 114.03(15) . . ?
O1 K1 C4 89.21(14) . . ?
O1 K1 C4 122.89(14) . 2 ?
O1 K1 C5 124.31(14) . 2 ?
O1 K1 C5 87.69(14) . . ?
C1 K1 C4 144.84(16) 2 . ?
C1 K1 C5 26.53(13) 2 2 ?
C1 K1 C5 168.96(15) 2 . ?
C2 K1 C1 128.60(14) . 2 ?
C2 K1 C1 26.66(13) 2 2 ?
C2 K1 C2 146.99(8) . 2 ?
C2 K1 C3 27.30(13) . . ?
C2 K1 C3 152.06(16) 2 . ?
C2 K1 C3 127.41(14) . 2 ?
C2 K1 C3 27.07(13) 2 2 ?
C2 K1 C4 43.17(14) . . ?
C2 K1 C4 43.28(14) 2 2 ?
C2 K1 C4 165.12(16) 2 . ?
C2 K1 C4 104.71(14) . 2 ?
C2 K1 C5 105.48(14) . 2 ?
C2 K1 C5 164.38(16) 2 . ?
C2 K1 C5 42.82(14) . . ?
C2 K1 C5 42.98(14) 2 2 ?
C3 K1 C1 44.79(14) 2 2 ?
C3 K1 C1 125.44(15) . 2 ?
C3 K1 C3 149.45(5) . 2 ?
C3 K1 C4 26.71(13) . . ?
C3 K1 C4 26.88(14) 2 2 ?
C3 K1 C4 167.80(16) 2 . ?
C3 K1 C4 122.89(14) . 2 ?
C3 K1 C5 43.53(14) . . ?
C3 K1 C5 143.59(17) 2 . ?
C3 K1 C5 43.79(14) 2 2 ?
C3 K1 C5 112.34(15) . 2 ?
C4 K1 C1 43.66(14) 2 2 ?
C4 K1 C4 147.53(8) 2 . ?
C4 K1 C5 25.52(14) . . ?
C4 K1 C5 138.00(15) 2 . ?
C4 K1 C5 25.89(14) 2 2 ?
C5 K1 C4 138.65(14) 2 . ?
C5 K1 C5 148.00(8) 2 . ?
C1 Si1 C6 110.6(3) . . ?
C1 Si1 C7 110.7(3) . . ?
C1 Si1 C8 110.5(3) . . ?
C6 Si1 C7 107.7(3) . . ?
C6 Si1 C8 109.9(3) . . ?
C7 Si1 C8 107.3(3) . . ?
C3 Si2 C9 109.3(3) . . ?
C3 Si2 C10 111.0(3) . . ?
C3 Si2 C11 110.4(3) . . ?
C9 Si2 C10 107.6(3) . . ?
C9 Si2 C11 111.0(3) . . ?
C10 Si2 C11 107.5(3) . . ?
C12 O1 K1 120.5(3) . . ?
C12 O1 C15 108.7(4) . . ?
C15 O1 K1 130.0(4) . . ?
Si1 C1 K1 110.8(2) . 2_545 ?
C2 C1 K1 73.6(3) . 2_545 ?
C2 C1 Si1 127.0(4) . . ?
C2 C1 C5 104.9(5) . . ?
C5 C1 K1 77.6(3) . 2_545 ?
C5 C1 Si1 128.0(4) . . ?
K1 C2 K1 140.6(2) . 2_545 ?
K1 C2 H2 110.6 2_545 . ?
K1 C2 H2 108.7 . . ?
C1 C2 K1 81.2(3) . . ?
C1 C2 K1 79.8(3) . 2_545 ?
C1 C2 H2 124.3 . . ?
C1 C2 C3 111.5(5) . . ?
C3 C2 K1 78.1(3) . . ?
C3 C2 K1 77.4(3) . 2_545 ?
C3 C2 H2 124.3 . . ?
K1 C3 K1 137.20(19) . 2_545 ?
Si2 C3 K1 108.6(2) . 2_545 ?
Si2 C3 K1 113.8(2) . . ?
C2 C3 K1 75.5(3) . 2_545 ?
C2 C3 K1 74.6(3) . . ?
C2 C3 Si2 126.8(4) . . ?
C2 C3 C4 104.7(5) . . ?
C4 C3 K1 78.2(3) . 2_545 ?
C4 C3 K1 80.5(3) . . ?
C4 C3 Si2 128.3(5) . . ?
K1 C4 K1 131.01(18) 2_545 . ?
K1 C4 H4 113.5 2_545 . ?
K1 C4 H4 115.1 . . ?
C3 C4 K1 72.8(3) . . ?
C3 C4 K1 74.9(3) . 2_545 ?
C3 C4 H4 125.2 . . ?
C5 C4 K1 78.8(3) . . ?
C5 C4 K1 78.5(3) . 2_545 ?
C5 C4 C3 109.6(5) . . ?
C5 C4 H4 125.2 . . ?
K1 C5 K1 128.08(18) 2_545 . ?
K1 C5 H5 115.2 2_545 . ?
K1 C5 H5 116.7 . . ?
C1 C5 K1 74.2(3) . . ?
C1 C5 K1 75.8(3) . 2_545 ?
C1 C5 H5 125.3 . . ?
C4 C5 K1 75.7(3) . . ?
C4 C5 K1 75.6(3) . 2_545 ?
C4 C5 C1 109.4(5) . . ?
C4 C5 H5 125.3 . . ?
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 . . ?
O1 C12 H12A 110.7 . . ?
O1 C12 H12B 110.7 . . ?
O1 C12 C13 105.3(5) . . ?
H12A C12 H12B 108.8 . . ?
C13 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 C12 105.5(6) . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C13 C14 C15 102.8(6) . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
O1 C15 C14 107.4(6) . . ?
O1 C15 H15A 110.2 . . ?
O1 C15 H15B 110.2 . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C19 O2 C16 110.6(11) . . ?
O2 C16 H16A 110.0 . . ?
O2 C16 H16B 110.0 . . ?
O2 C16 C17 108.2(10) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C16 C17 C18 104.4(6) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 C17 104.2(6) . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
O2 C19 C18 109.7(10) . . ?
O2 C19 H19A 109.7 . . ?
O2 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C16A O2A C19A 108.3(10) . . ?
O2A C16A H16C 109.0 . . ?
O2A C16A H16D 109.0 . . ?
H16C C16A H16D 107.8 . . ?
C17A C16A O2A 112.9(12) . . ?
C17A C16A H16C 109.0 . . ?
C17A C16A H16D 109.0 . . ?
C16A C17A H17C 111.3 . . ?
C16A C17A H17D 111.3 . . ?
C16A C17A C18A 102.4(12) . . ?
H17C C17A H17D 109.2 . . ?
C18A C17A H17C 111.3 . . ?
C18A C17A H17D 111.3 . . ?
C17A C18A H18C 110.0 . . ?
C17A C18A H18D 110.0 . . ?
C17A C18A C19A 108.3(12) . . ?
H18C C18A H18D 108.4 . . ?
C19A C18A H18C 110.0 . . ?
C19A C18A H18D 110.0 . . ?
O2A C19A C18A 100.5(10) . . ?
O2A C19A H19C 111.7 . . ?
O2A C19A H19D 111.7 . . ?
C18A C19A H19C 111.7 . . ?
C18A C19A H19D 111.7 . . ?
H19C C19A H19D 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1 C12 C13 163.4(4) . . . . ?
K1 O1 C15 C14 177.5(4) . . . . ?
K1 C1 C2 K1 145.38(15) 2_545 . . . ?
K1 C1 C2 C3 72.0(4) 2_545 . . . ?
K1 C1 C5 K1 -137.06(14) 2_545 . . . ?
K1 C1 C5 C4 -68.9(4) 2_545 . . . ?
K1 C2 C3 K1 148.96(15) 2_545 . . . ?
K1 C2 C3 K1 -148.96(15) . . . 2_545 ?
K1 C2 C3 Si2 108.5(4) . . . . ?
K1 C2 C3 Si2 -102.5(4) 2_545 . . . ?
K1 C2 C3 C4 -75.6(3) . . . . ?
K1 C2 C3 C4 73.4(3) 2_545 . . . ?
K1 C3 C4 K1 142.65(15) 2_545 . . . ?
K1 C3 C4 K1 -142.65(15) . . . 2_545 ?
K1 C3 C4 C5 71.6(4) 2_545 . . . ?
K1 C3 C4 C5 -71.0(4) . . . . ?
K1 C4 C5 K1 136.28(13) 2_545 . . . ?
K1 C4 C5 K1 -136.28(13) . . . 2_545 ?
K1 C4 C5 C1 -67.2(4) . . . . ?
K1 C4 C5 C1 69.0(4) 2_545 . . . ?
Si1 C1 C2 K1 -110.6(4) . . . . ?
Si1 C1 C2 K1 104.0(4) . . . 2_545 ?
Si1 C1 C2 C3 176.0(4) . . . . ?
Si1 C1 C5 K1 -106.9(4) . . . 2_545 ?
Si1 C1 C5 K1 116.0(4) . . . . ?
Si1 C1 C5 C4 -175.8(4) . . . . ?
Si2 C3 C4 K1 -112.9(4) . . . . ?
Si2 C3 C4 K1 104.4(4) . . . 2_545 ?
Si2 C3 C4 C5 176.1(4) . . . . ?
O1 C12 C13 C14 25.0(8) . . . . ?
C1 C2 C3 K1 -73.5(4) . . . 2_545 ?
C1 C2 C3 K1 75.4(4) . . . . ?
C1 C2 C3 Si2 -176.1(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C1 C5 K1 -68.1(3) . . . . ?
C2 C1 C5 K1 69.0(3) . . . 2_545 ?
C2 C1 C5 C4 0.1(5) . . . . ?
C2 C3 C4 K1 71.2(3) . . . . ?
C2 C3 C4 K1 -71.4(3) . . . 2_545 ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 K1 -69.3(4) . . . 2_545 ?
C3 C4 C5 K1 67.0(4) . . . . ?
C3 C4 C5 C1 -0.2(6) . . . . ?
C5 C1 C2 K1 73.4(3) . . . . ?
C5 C1 C2 K1 -72.0(3) . . . 2_545 ?
C5 C1 C2 C3 0.1(6) . . . . ?
C6 Si1 C1 K1 126.7(3) . . . 2_545 ?
C6 Si1 C1 C2 42.0(5) . . . . ?
C6 Si1 C1 C5 -143.0(5) . . . . ?
C7 Si1 C1 K1 7.3(3) . . . 2_545 ?
C7 Si1 C1 C2 -77.4(5) . . . . ?
C7 Si1 C1 C5 97.7(5) . . . . ?
C8 Si1 C1 K1 -111.4(3) . . . 2_545 ?
C8 Si1 C1 C2 163.9(4) . . . . ?
C8 Si1 C1 C5 -21.0(5) . . . . ?
C9 Si2 C3 K1 44.4(3) . . . . ?
C9 Si2 C3 K1 -129.3(3) . . . 2_545 ?
C9 Si2 C3 C2 -43.8(5) . . . . ?
C9 Si2 C3 C4 141.2(5) . . . . ?
C10 Si2 C3 K1 162.9(3) . . . . ?
C10 Si2 C3 K1 -10.8(3) . . . 2_545 ?
C10 Si2 C3 C2 74.7(5) . . . . ?
C10 Si2 C3 C4 -100.2(5) . . . . ?
C11 Si2 C3 K1 -78.0(3) . . . . ?
C11 Si2 C3 K1 108.3(3) . . . 2_545 ?
C11 Si2 C3 C2 -166.2(4) . . . . ?
C11 Si2 C3 C4 18.8(5) . . . . ?
C12 O1 C15 C14 -13.0(8) . . . . ?
C12 C13 C14 C15 -32.1(8) . . . . ?
C13 C14 C15 O1 28.1(8) . . . . ?
C15 O1 C12 C13 -7.2(7) . . . . ?
O2 C16 C17 C18 15(2) . . . . ?
C16 O2 C19 C18 12(3) . . . . ?
C16 C17 C18 C19 -8(2) . . . . ?
C17 C18 C19 O2 -2(2) . . . . ?
C19 O2 C16 C17 -17(2) . . . . ?
O2A C16A C17A C18A 13(2) . . . . ?
C16A O2A C19A C18A -19.0(19) . . . . ?
C16A C17A C18A C19A -25(2) . . . . ?
C17A C18A C19A O2A 27.3(19) . . . . ?
C19A O2A C16A C17A 4(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 14 4 0.4734 3.9866 14.0050 4.0421 0.4625 -0.4680 0.7108
-1 -15 5 0.4046 -0.9964 -15.0025 4.9793 -0.2606 0.2387 -0.9308
5 0 -29 0.0814 5.0251 0.0045 -29.0054 0.3185 0.8760 0.3195
-6 2 29 0.0653 -6.0256 1.9948 29.0036 -0.3613 -0.9317 -0.1887
-7 9 22 0.2582 -7.0219 8.9947 22.0018 -0.3450 -0.9103 0.3282
-5 0 29 0.0845 -5.0251 -0.0045 29.0054 -0.3185 -0.8760 -0.3195
6 -4 -28 0.1300 6.0256 -3.9950 -28.0054 0.3360 0.9541 0.0583
-6 0 -27 0.0931 -5.9706 -0.0051 -27.0544 -0.4381 0.7770 0.4435
6 2 27 0.0726 5.9695 2.0053 27.0572 0.4643 -0.8290 -0.3264
6 -1 27 0.1175 5.9711 -0.9950 27.0530 0.4251 -0.7510 -0.5020
-6 -2 -27 0.0913 -5.9695 -2.0053 -27.0572 -0.4643 0.8290 0.3264
14 1 -2 0.0842 13.9934 1.0124 -1.9357 0.9765 0.0839 -0.1066
14 -4 2 0.1444 13.9922 -3.9881 2.0612 0.9148 0.0956 -0.4527
-14 -1 9 0.1016 -14.0002 -1.0124 8.9426 -0.9702 -0.2910 0.0130
-14 3 5 0.1275 -13.9984 2.9880 4.9442 -0.9215 -0.2767 0.3005
-14 -2 3 0.1034 -13.9939 -2.0125 2.9353 -0.9887 -0.0874 0.0347
-10 0 23 0.0865 -10.0165 -0.0089 22.9763 -0.6686 -0.7166 -0.1707
-10 -2 24 0.0986 -10.0164 -2.0091 23.9745 -0.6939 -0.6942 -0.3011
11 -4 -20 0.1236 11.0151 -3.9907 -19.9743 0.6880 0.7356 -0.1172
-11 0 -17 0.0825 -10.9774 -0.0096 -17.0677 -0.7738 0.4631 0.3782
-11 2 -18 0.1124 -10.9774 1.9906 -18.0659 -0.7486 0.4406 0.5086
-11 -2 -17 0.0871 -10.9763 -2.0098 -17.0705 -0.8000 0.5151 0.2612

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1056159'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm14
_manchester_internal_coll_client AF/JF/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   AF
_manchester_internal_coll_date   10/02/2013
_manchester_internal_process_user AF
_manchester_internal_process_date 10/02/2013
_manchester_internal_solution_user FO
_manchester_internal_solution_date 18/03/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/04/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

# start Validation Reply Form
_vrf_PLAT973_2a                  
;
PROBLEM: Check Calcd Positive Residual Density on     La1       2.76 eA-3  
RESPONSE: The residual density is located at 0.02 A from a strong absorbant
          atom, La1. It could not be modelled as any chemically sensible
          species and is likely due to imperfect absorption correction. 
;
_vrf_PLAT910_2a                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         11 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.

;
_vrf_PLAT971_2a                  
;
PROBLEM: Check Calcd Residual Density  0.08A From      I1       2.75 eA-3  
RESPONSE: The residual density is located at 0.87 A from a strong absorbant
          atom, I1. It could not be modelled as any chemically sensible
          species and is likely due to imperfect absorption correction. 
;
# end Validation Reply Form

_refine_special_details          
;
Restraints were applied to the anisotropic displacement parameters of
atoms of the silyl fragments Si1 C6-C8 and Si4 C20-C22.
;

_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H84 I2 La2 Si8'
_chemical_formula_sum            'C44 H84 I2 La2 Si8'
_chemical_formula_weight         1369.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H84I21La2Si8
_chemical_oxdiff_usercomment     'Fomblin film on micromount'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7116(19)
_cell_length_b                   11.485(3)
_cell_length_c                   13.285(3)
_cell_angle_alpha                72.517(19)
_cell_angle_beta                 83.217(15)
_cell_angle_gamma                79.146(17)
_cell_volume                     1527.7(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      21.0550
_cell_measurement_theta_min      3.4910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.3836
_exptl_crystal_size_mid          0.2433
_exptl_crystal_size_min          0.1386
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.2067
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7661
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      100.03(11)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -65.00   53.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.5504   77.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   53.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.5504   77.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00  104.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0192   77.0000  -90.0000 79
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0607794000
_diffrn_orient_matrix_UB_12      0.0089501000
_diffrn_orient_matrix_UB_13      -0.0198587000
_diffrn_orient_matrix_UB_21      0.0003780000
_diffrn_orient_matrix_UB_22      -0.0648063000
_diffrn_orient_matrix_UB_23      0.0172618000
_diffrn_orient_matrix_UB_31      -0.0295197000
_diffrn_orient_matrix_UB_32      0.0049762000
_diffrn_orient_matrix_UB_33      0.0495440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2891
_reflns_number_total             5556
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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)'
_refine_diff_density_max         2.610
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2255

_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. Uiso/Uaniso restraints and constraints
C8 \\sim Si1 \\sim C6 \\sim C7: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C21 \\sim Si4 \\sim C22 \\sim C20: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16)
3.b 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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
La1 La 0.02238(9) 0.49664(8) 0.32055(8) 0.0300(3) Uani 1 1 d . . . . .
I1 I -0.03289(10) 0.31058(9) 0.54990(8) 0.0340(3) Uani 1 1 d . . . . .
Si1 Si 0.2218(5) 0.1701(4) 0.2602(4) 0.0384(12) Uani 1 1 d . U . . .
Si2 Si 0.3034(5) 0.6810(4) 0.1258(4) 0.0379(12) Uani 1 1 d . . . . .
Si3 Si -0.2254(5) 0.8370(4) 0.2041(4) 0.0351(12) Uani 1 1 d . . . . .
Si4 Si -0.2996(5) 0.3260(4) 0.3271(4) 0.0390(12) Uani 1 1 d . U . . .
C1 C 0.2239(15) 0.3270(13) 0.2684(12) 0.027(4) Uani 1 1 d . . . . .
C2 C 0.2226(15) 0.4380(14) 0.1823(16) 0.047(5) Uani 1 1 d . . . . .
H2 H 0.2011 0.4476 0.1141 0.056 Uiso 1 1 calc R . . . .
C3 C 0.2600(13) 0.5324(13) 0.2177(13) 0.027(4) Uani 1 1 d . . . . .
C4 C 0.2886(15) 0.4810(13) 0.3226(13) 0.036(4) Uani 1 1 d . . . . .
H4 H 0.3181 0.5212 0.3641 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2651(14) 0.3551(15) 0.3567(16) 0.043(5) Uani 1 1 d . . . . .
H5 H 0.2748 0.3012 0.4243 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3857(15) 0.1004(14) 0.2271(14) 0.045(3) Uani 1 1 d . U . . .
H6A H 0.4414 0.1031 0.2775 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.4138 0.1459 0.1575 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.3868 0.0160 0.2290 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.1207(16) 0.1829(14) 0.1515(14) 0.047(4) Uani 1 1 d . U . . .
H7A H 0.1238 0.1026 0.1424 0.070 Uiso 1 1 calc GR . . . .
H7B H 0.1517 0.2372 0.0871 0.070 Uiso 1 1 calc GR . . . .
H7C H 0.0343 0.2157 0.1690 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.1694(16) 0.0657(14) 0.3855(13) 0.043(3) Uani 1 1 d . U . . .
H8A H 0.0820 0.0943 0.4036 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.2212 0.0643 0.4403 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.1776 -0.0162 0.3784 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.2922(16) 0.7943(14) 0.2002(14) 0.049(5) Uani 1 1 d . . . . .
H9A H 0.2172 0.7899 0.2476 0.074 Uiso 1 1 calc GR . . . .
H9B H 0.2874 0.8759 0.1518 0.074 Uiso 1 1 calc GR . . . .
H9C H 0.3661 0.7762 0.2400 0.074 Uiso 1 1 calc GR . . . .
C10 C 0.4707(15) 0.6547(15) 0.0685(15) 0.050(5) Uani 1 1 d . . . . .
H10A H 0.5285 0.6323 0.1237 0.076 Uiso 1 1 calc GR . . . .
H10B H 0.4890 0.7291 0.0165 0.076 Uiso 1 1 calc GR . . . .
H10C H 0.4806 0.5891 0.0358 0.076 Uiso 1 1 calc GR . . . .
C11 C 0.2011(18) 0.7404(16) 0.0146(15) 0.059(6) Uani 1 1 d . . . . .
H11A H 0.1935 0.6741 -0.0131 0.089 Uiso 1 1 calc GR . . . .
H11B H 0.2379 0.8031 -0.0397 0.089 Uiso 1 1 calc GR . . . .
H11C H 0.1183 0.7752 0.0383 0.089 Uiso 1 1 calc GR . . . .
C12 C -0.1823(15) 0.6678(13) 0.2187(13) 0.035(4) Uani 1 1 d . . . . .
C13 C -0.1155(14) 0.6083(14) 0.1433(13) 0.035(4) Uani 1 1 d . . . . .
H13 H -0.0682 0.6460 0.0830 0.042 Uiso 1 1 calc R . . . .
C14 C -0.1324(15) 0.4841(13) 0.1745(12) 0.034(4) Uani 1 1 d . . . . .
H14 H -0.0968 0.4257 0.1392 0.041 Uiso 1 1 calc R . . . .
C15 C -0.2127(14) 0.4619(14) 0.2687(13) 0.031(4) Uani 1 1 d . . . . .
C16 C -0.2400(14) 0.5731(15) 0.2981(14) 0.039(4) Uani 1 1 d . . . . .
H16 H -0.2875 0.5836 0.3589 0.047 Uiso 1 1 calc R . . . .
C17 C -0.0874(16) 0.9212(13) 0.1680(13) 0.042(5) Uani 1 1 d . . . . .
H17A H -0.0235 0.8821 0.2179 0.062 Uiso 1 1 calc GR . . . .
H17B H -0.1148 1.0054 0.1691 0.062 Uiso 1 1 calc GR . . . .
H17C H -0.0524 0.9196 0.0984 0.062 Uiso 1 1 calc GR . . . .
C18 C -0.3403(16) 0.9065(15) 0.0998(12) 0.040(4) Uani 1 1 d . . . . .
H18A H -0.3066 0.8841 0.0367 0.059 Uiso 1 1 calc GR . . . .
H18B H -0.3544 0.9949 0.0849 0.059 Uiso 1 1 calc GR . . . .
H18C H -0.4196 0.8763 0.1237 0.059 Uiso 1 1 calc GR . . . .
C19 C -0.3104(14) 0.8580(14) 0.3301(13) 0.035(4) Uani 1 1 d . . . . .
H19A H -0.3423 0.9442 0.3211 0.052 Uiso 1 1 calc GR . . . .
H19B H -0.2525 0.8284 0.3856 0.052 Uiso 1 1 calc GR . . . .
H19C H -0.3802 0.8123 0.3485 0.052 Uiso 1 1 calc GR . . . .
C20 C -0.4113(16) 0.3286(14) 0.2315(13) 0.043(3) Uani 1 1 d . U . . .
H20A H -0.4412 0.4126 0.1931 0.064 Uiso 1 1 calc GR . . . .
H20B H -0.4822 0.2901 0.2684 0.064 Uiso 1 1 calc GR . . . .
H20C H -0.3688 0.2843 0.1830 0.064 Uiso 1 1 calc GR . . . .
C21 C -0.3875(16) 0.3431(15) 0.4565(14) 0.047(4) Uani 1 1 d . U . . .
H21A H -0.4249 0.2704 0.4915 0.071 Uiso 1 1 calc GR . . . .
H21B H -0.4532 0.4142 0.4420 0.071 Uiso 1 1 calc GR . . . .
H21C H -0.3286 0.3531 0.5012 0.071 Uiso 1 1 calc GR . . . .
C22 C -0.1909(15) 0.1743(13) 0.3516(13) 0.038(3) Uani 1 1 d . U . . .
H22A H -0.2404 0.1084 0.3722 0.058 Uiso 1 1 calc GR . . . .
H22B H -0.1370 0.1660 0.4071 0.058 Uiso 1 1 calc GR . . . .
H22C H -0.1392 0.1705 0.2882 0.058 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 I1 3.2153(16) . ?
La1 I1 3.2103(14) 2_566 ?
La1 C1 2.795(14) . ?
La1 C2 2.775(16) . ?
La1 C3 2.784(13) . ?
La1 C4 2.826(16) . ?
La1 C5 2.804(15) . ?
La1 C12 2.825(17) . ?
La1 C13 2.769(16) . ?
La1 C14 2.748(16) . ?
La1 C15 2.816(16) . ?
La1 C16 2.805(15) . ?
I1 La1 3.2103(14) 2_566 ?
Si1 C1 1.842(14) . ?
Si1 C6 1.848(15) . ?
Si1 C7 1.860(18) . ?
Si1 C8 1.833(17) . ?
Si2 C3 1.880(16) . ?
Si2 C9 1.835(17) . ?
Si2 C10 1.869(17) . ?
Si2 C11 1.83(2) . ?
Si3 C12 1.867(15) . ?
Si3 C17 1.855(17) . ?
Si3 C18 1.855(17) . ?
Si3 C19 1.869(15) . ?
Si4 C15 1.885(16) . ?
Si4 C20 1.835(17) . ?
Si4 C21 1.905(17) . ?
Si4 C22 1.866(15) . ?
C1 C2 1.43(2) . ?
C1 C5 1.44(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.44(2) . ?
C3 C4 1.39(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.44(2) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.43(2) . ?
C12 C16 1.44(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.42(2) . ?
C15 C16 1.41(2) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
I1 La1 I1 84.46(4) 2_566 . ?
C1 La1 I1 92.5(3) . . ?
C1 La1 I1 127.4(3) . 2_566 ?
C1 La1 C4 49.2(4) . . ?
C1 La1 C5 29.8(4) . . ?
C1 La1 C12 137.3(4) . . ?
C1 La1 C15 111.6(4) . . ?
C1 La1 C16 140.4(5) . . ?
C2 La1 I1 122.2(4) . . ?
C2 La1 I1 121.8(3) . 2_566 ?
C2 La1 C1 29.9(4) . . ?
C2 La1 C3 30.0(4) . . ?
C2 La1 C4 48.1(5) . . ?
C2 La1 C5 48.5(6) . . ?
C2 La1 C12 113.7(5) . . ?
C2 La1 C15 112.4(5) . . ?
C2 La1 C16 132.4(6) . . ?
C3 La1 I1 126.7(4) . . ?
C3 La1 I1 91.8(3) . 2_566 ?
C3 La1 C1 49.7(4) . . ?
C3 La1 C4 28.6(4) . . ?
C3 La1 C5 48.6(5) . . ?
C3 La1 C12 113.8(5) . . ?
C3 La1 C15 137.1(5) . . ?
C3 La1 C16 142.7(5) . . ?
C4 La1 I1 99.5(3) . . ?
C4 La1 I1 79.4(3) . 2_566 ?
C5 La1 I1 99.0(4) . 2_566 ?
C5 La1 I1 79.5(4) . . ?
C5 La1 C4 29.7(4) . . ?
C5 La1 C12 161.3(5) . . ?
C5 La1 C15 136.5(4) . . ?
C5 La1 C16 164.1(5) . . ?
C12 La1 I1 86.5(3) . 2_566 ?
C12 La1 I1 118.9(3) . . ?
C12 La1 C4 137.5(4) . . ?
C13 La1 I1 111.1(3) . 2_566 ?
C13 La1 I1 134.8(4) . . ?
C13 La1 C1 107.8(4) . . ?
C13 La1 C2 86.3(5) . . ?
C13 La1 C3 96.0(5) . . ?
C13 La1 C4 124.5(5) . . ?
C13 La1 C5 134.6(5) . . ?
C13 La1 C12 29.6(4) . . ?
C13 La1 C15 48.5(5) . . ?
C13 La1 C16 48.4(5) . . ?
C14 La1 I1 111.8(3) . . ?
C14 La1 I1 135.3(3) . 2_566 ?
C14 La1 C1 94.5(4) . . ?
C14 La1 C2 85.5(5) . . ?
C14 La1 C3 107.7(5) . . ?
C14 La1 C4 133.4(5) . . ?
C14 La1 C5 124.2(5) . . ?
C14 La1 C12 48.9(4) . . ?
C14 La1 C13 29.4(4) . . ?
C14 La1 C15 29.5(4) . . ?
C14 La1 C16 48.4(5) . . ?
C15 La1 I1 120.6(3) . 2_566 ?
C15 La1 I1 86.7(3) . . ?
C15 La1 C4 159.7(4) . . ?
C15 La1 C12 48.8(4) . . ?
C16 La1 I1 92.3(4) . 2_566 ?
C16 La1 I1 90.5(4) . . ?
C16 La1 C4 166.2(4) . . ?
C16 La1 C12 29.7(4) . . ?
C16 La1 C15 29.1(4) . . ?
La1 I1 La1 95.54(4) 2_566 . ?
C1 Si1 C6 108.9(7) . . ?
C1 Si1 C7 108.3(7) . . ?
C6 Si1 C7 108.4(8) . . ?
C8 Si1 C1 113.1(7) . . ?
C8 Si1 C6 106.1(8) . . ?
C8 Si1 C7 111.8(8) . . ?
C9 Si2 C3 109.2(7) . . ?
C9 Si2 C10 108.4(7) . . ?
C10 Si2 C3 110.3(7) . . ?
C11 Si2 C3 111.0(8) . . ?
C11 Si2 C9 111.1(8) . . ?
C11 Si2 C10 106.8(8) . . ?
C12 Si3 C19 108.4(7) . . ?
C17 Si3 C12 113.9(7) . . ?
C17 Si3 C18 108.2(8) . . ?
C17 Si3 C19 110.6(7) . . ?
C18 Si3 C12 108.8(8) . . ?
C18 Si3 C19 106.6(7) . . ?
C15 Si4 C21 108.0(7) . . ?
C20 Si4 C15 107.9(8) . . ?
C20 Si4 C21 111.2(8) . . ?
C20 Si4 C22 107.2(7) . . ?
C22 Si4 C15 112.8(7) . . ?
C22 Si4 C21 109.8(8) . . ?
Si1 C1 La1 128.8(7) . . ?
C2 C1 La1 74.3(8) . . ?
C2 C1 Si1 127.1(12) . . ?
C2 C1 C5 105.5(14) . . ?
C5 C1 La1 75.4(8) . . ?
C5 C1 Si1 125.1(12) . . ?
La1 C2 H2 115.5 . . ?
C1 C2 La1 75.8(9) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.4(16) . . ?
C3 C2 La1 75.3(9) . . ?
C3 C2 H2 125.3 . . ?
Si2 C3 La1 126.5(7) . . ?
C2 C3 La1 74.7(9) . . ?
C2 C3 Si2 123.6(13) . . ?
C4 C3 La1 77.4(9) . . ?
C4 C3 Si2 126.7(11) . . ?
C4 C3 C2 107.8(15) . . ?
La1 C4 H4 118.0 . . ?
C3 C4 La1 74.0(9) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.7(15) . . ?
C5 C4 La1 74.3(9) . . ?
C5 C4 H4 125.6 . . ?
La1 C5 H5 115.6 . . ?
C1 C5 La1 74.7(9) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 La1 76.0(9) . . ?
C4 C5 C1 108.5(16) . . ?
C4 C5 H5 125.7 . . ?
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 La1 129.3(8) . . ?
C13 C12 La1 73.0(9) . . ?
C13 C12 Si3 128.2(12) . . ?
C13 C12 C16 105.5(14) . . ?
C16 C12 La1 74.4(9) . . ?
C16 C12 Si3 124.5(12) . . ?
La1 C13 H13 114.8 . . ?
C12 C13 La1 77.4(10) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 La1 74.5(9) . . ?
C14 C13 C12 109.3(15) . . ?
C14 C13 H13 125.4 . . ?
La1 C14 H14 112.7 . . ?
C13 C14 La1 76.1(9) . . ?
C13 C14 H14 125.6 . . ?
C13 C14 C15 108.8(13) . . ?
C15 C14 La1 77.9(9) . . ?
C15 C14 H14 125.6 . . ?
Si4 C15 La1 128.7(8) . . ?
C14 C15 La1 72.6(9) . . ?
C14 C15 Si4 126.9(11) . . ?
C16 C15 La1 75.0(9) . . ?
C16 C15 Si4 124.6(12) . . ?
C16 C15 C14 107.1(14) . . ?
La1 C16 H16 114.9 . . ?
C12 C16 La1 75.9(9) . . ?
C12 C16 H16 125.4 . . ?
C15 C16 La1 75.9(9) . . ?
C15 C16 C12 109.2(15) . . ?
C15 C16 H16 125.4 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 C1 C2 C3 68.6(11) . . . . ?
La1 C1 C5 C4 -69.2(11) . . . . ?
La1 C2 C3 Si2 -124.0(11) . . . . ?
La1 C2 C3 C4 71.0(10) . . . . ?
La1 C3 C4 C5 66.8(11) . . . . ?
La1 C4 C5 C1 68.3(11) . . . . ?
La1 C12 C13 C14 68.4(12) . . . . ?
La1 C12 C16 C15 -69.2(11) . . . . ?
La1 C13 C14 C15 71.8(12) . . . . ?
La1 C14 C15 Si4 -125.7(13) . . . . ?
La1 C14 C15 C16 67.7(11) . . . . ?
La1 C15 C16 C12 69.3(12) . . . . ?
Si1 C1 C2 La1 127.1(13) . . . . ?
Si1 C1 C2 C3 -164.3(12) . . . . ?
Si1 C1 C5 La1 -127.5(12) . . . . ?
Si1 C1 C5 C4 163.3(12) . . . . ?
Si2 C3 C4 La1 126.5(11) . . . . ?
Si2 C3 C4 C5 -166.8(10) . . . . ?
Si3 C12 C13 La1 127.0(14) . . . . ?
Si3 C12 C13 C14 -164.6(13) . . . . ?
Si3 C12 C16 La1 -127.3(13) . . . . ?
Si3 C12 C16 C15 163.5(12) . . . . ?
Si4 C15 C16 La1 127.0(13) . . . . ?
Si4 C15 C16 C12 -163.8(13) . . . . ?
C1 C2 C3 La1 -68.9(11) . . . . ?
C1 C2 C3 Si2 167.1(11) . . . . ?
C1 C2 C3 C4 2.1(17) . . . . ?
C2 C1 C5 La1 68.8(10) . . . . ?
C2 C1 C5 C4 -0.4(17) . . . . ?
C2 C3 C4 La1 -69.1(10) . . . . ?
C2 C3 C4 C5 -2.3(17) . . . . ?
C3 C4 C5 La1 -66.6(11) . . . . ?
C3 C4 C5 C1 1.7(17) . . . . ?
C5 C1 C2 La1 -69.6(10) . . . . ?
C5 C1 C2 C3 -1.0(17) . . . . ?
C6 Si1 C1 La1 -177.8(8) . . . . ?
C6 Si1 C1 C2 82.2(16) . . . . ?
C6 Si1 C1 C5 -78.0(15) . . . . ?
C7 Si1 C1 La1 64.4(10) . . . . ?
C7 Si1 C1 C2 -35.5(16) . . . . ?
C7 Si1 C1 C5 164.3(13) . . . . ?
C8 Si1 C1 La1 -60.1(11) . . . . ?
C8 Si1 C1 C2 -160.1(14) . . . . ?
C8 Si1 C1 C5 39.7(16) . . . . ?
C9 Si2 C3 La1 65.6(11) . . . . ?
C9 Si2 C3 C2 161.1(13) . . . . ?
C9 Si2 C3 C4 -36.7(15) . . . . ?
C10 Si2 C3 La1 -175.4(8) . . . . ?
C10 Si2 C3 C2 -79.9(14) . . . . ?
C10 Si2 C3 C4 82.3(14) . . . . ?
C11 Si2 C3 La1 -57.2(11) . . . . ?
C11 Si2 C3 C2 38.3(15) . . . . ?
C11 Si2 C3 C4 -159.5(13) . . . . ?
C12 C13 C14 La1 -70.3(12) . . . . ?
C12 C13 C14 C15 1.5(19) . . . . ?
C13 C12 C16 La1 66.9(11) . . . . ?
C13 C12 C16 C15 -2.3(19) . . . . ?
C13 C14 C15 La1 -70.6(12) . . . . ?
C13 C14 C15 Si4 163.7(13) . . . . ?
C13 C14 C15 C16 -2.9(19) . . . . ?
C14 C15 C16 La1 -66.1(11) . . . . ?
C14 C15 C16 C12 3.2(19) . . . . ?
C16 C12 C13 La1 -67.9(12) . . . . ?
C16 C12 C13 C14 0.5(19) . . . . ?
C17 Si3 C12 La1 43.8(12) . . . . ?
C17 Si3 C12 C13 -55.7(18) . . . . ?
C17 Si3 C12 C16 141.8(15) . . . . ?
C18 Si3 C12 La1 164.6(8) . . . . ?
C18 Si3 C12 C13 65.1(17) . . . . ?
C18 Si3 C12 C16 -97.3(16) . . . . ?
C19 Si3 C12 La1 -79.8(10) . . . . ?
C19 Si3 C12 C13 -179.3(15) . . . . ?
C19 Si3 C12 C16 18.3(17) . . . . ?
C20 Si4 C15 La1 -158.9(8) . . . . ?
C20 Si4 C15 C14 -61.8(16) . . . . ?
C20 Si4 C15 C16 102.5(15) . . . . ?
C21 Si4 C15 La1 80.9(10) . . . . ?
C21 Si4 C15 C14 177.9(14) . . . . ?
C21 Si4 C15 C16 -17.7(17) . . . . ?
C22 Si4 C15 La1 -40.7(11) . . . . ?
C22 Si4 C15 C14 56.4(17) . . . . ?
C22 Si4 C15 C16 -139.3(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12 -11 0 0.1187 -12.0010 -10.9718 0.0207 0.6308 0.7069 0.3007
-4 -9 -18 0.1508 -4.0009 -9.0046 -17.9332 0.5187 0.2725 -0.8152
-2 13 -6 0.0433 -2.0172 12.9835 -6.0501 0.3590 -0.9466 -0.1756
-1 8 18 0.1809 -1.0032 8.0127 17.9260 -0.2233 -0.2102 0.9576
5 -6 -17 0.1974 5.0056 -6.0194 -16.9276 -0.0220 0.0998 -1.0164
12 12 3 0.0849 12.0010 11.9740 2.9688 -0.6812 -0.7202 -0.1476
-14 -6 2 0.0939 -14.0075 -5.9718 1.9899 0.7584 0.4161 0.4824
-6 11 12 0.1059 -6.0133 11.0105 11.9132 0.2275 -0.5102 0.8225
14 8 8 0.0902 14.0087 7.9805 7.9811 -0.9385 -0.3741 0.0216
-13 4 -1 0.0788 -13.0176 4.0136 -1.0460 0.8479 -0.2831 0.3524
-8 -13 3 0.0949 -7.9939 -12.9723 3.0328 0.3095 0.8900 0.3217
3 -13 3 0.0790 3.0173 -12.9881 3.0585 -0.3604 0.8956 -0.0022

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1056160'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm31
_manchester_internal_coll_client FO/JF/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 4s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   02/03/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 03/03/2014
_manchester_internal_solution_user FO
_manchester_internal_solution_date 17/03/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/04/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?


_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H84 Ce2 I2 Si8'
_chemical_formula_sum            'C44 H84 Ce2 I2 Si8'
_chemical_formula_weight         1371.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H21 Ce2 I2 Si4'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7177(7)
_cell_length_b                   11.5326(7)
_cell_length_c                   13.3332(8)
_cell_angle_alpha                72.794(5)
_cell_angle_beta                 83.327(5)
_cell_angle_gamma                78.870(5)
_cell_volume                     1541.59(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4205
_cell_measurement_temperature    150.02(11)
_cell_measurement_theta_max      27.7000
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.2405
_exptl_crystal_size_mid          0.1589
_exptl_crystal_size_min          0.1363
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10168
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.127
_diffrn_ambient_temperature      150.02(11)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   67.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360  178.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   54.00   92.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360   57.0000  120.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360   77.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  4 omega   -8.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360  -99.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360   19.0000  -60.0000 125

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3360  -99.0000 -150.0000 45
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0628258000
_diffrn_orient_matrix_UB_12      -0.0145711000
_diffrn_orient_matrix_UB_13      0.0171223000
_diffrn_orient_matrix_UB_21      0.0203682000
_diffrn_orient_matrix_UB_22      -0.0305859000
_diffrn_orient_matrix_UB_23      -0.0395125000
_diffrn_orient_matrix_UB_31      0.0143362000
_diffrn_orient_matrix_UB_32      0.0558295000
_diffrn_orient_matrix_UB_33      -0.0354875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4559
_reflns_number_total             5615
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)'
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+2.7722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C13(H13), C15(H15), C16(H16)
2.b 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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.97807(4) 0.00321(3) 0.17792(3) 0.01600(11) Uani 1 1 d . . . . .
I1 I 0.96961(5) -0.18780(4) 0.04815(3) 0.02289(14) Uani 1 1 d . . . . .
Si1 Si 1.2271(2) -0.33570(18) 0.29191(16) 0.0239(5) Uani 1 1 d . . . . .
Si2 Si 1.2966(2) 0.17453(19) 0.16973(16) 0.0252(5) Uani 1 1 d . . . . .
Si3 Si 0.7793(2) 0.32759(18) 0.24363(16) 0.0238(5) Uani 1 1 d . . . . .
Si4 Si 0.6998(2) -0.18223(18) 0.37250(16) 0.0253(5) Uani 1 1 d . . . . .
C1 C 1.1837(7) -0.1670(6) 0.2778(5) 0.0236(17) Uani 1 1 d . . . . .
C2 C 1.1157(7) -0.1087(6) 0.3530(5) 0.0201(16) Uani 1 1 d . . . . .
H2 H 1.0680 -0.1464 0.4124 0.024 Uiso 1 1 calc R . . . .
C3 C 1.1328(7) 0.0153(6) 0.3228(5) 0.0225(17) Uani 1 1 d . . . . .
H3 H 1.0975 0.0727 0.3590 0.027 Uiso 1 1 calc R . . . .
C4 C 1.2124(7) 0.0395(6) 0.2280(5) 0.0198(16) Uani 1 1 d . . . . .
C5 C 1.2407(7) -0.0737(6) 0.2023(5) 0.0180(16) Uani 1 1 d . . . . .
H5 H 1.2907 -0.0856 0.1432 0.022 Uiso 1 1 calc R . . . .
C6 C 1.3376(8) -0.4043(7) 0.4007(6) 0.037(2) Uani 1 1 d . . . . .
H6A H 1.4085 -0.3608 0.3871 0.055 Uiso 1 1 calc GR . . . .
H6B H 1.3682 -0.4894 0.4048 0.055 Uiso 1 1 calc GR . . . .
H6C H 1.2931 -0.3979 0.4661 0.055 Uiso 1 1 calc GR . . . .
C7 C 1.0862(8) -0.4170(7) 0.3264(6) 0.041(2) Uani 1 1 d . . . . .
H7A H 1.0476 -0.4103 0.3935 0.061 Uiso 1 1 calc GR . . . .
H7B H 1.1134 -0.5023 0.3295 0.061 Uiso 1 1 calc GR . . . .
H7C H 1.0254 -0.3801 0.2737 0.061 Uiso 1 1 calc GR . . . .
C8 C 1.3134(8) -0.3600(7) 0.1676(6) 0.040(2) Uani 1 1 d . . . . .
H8A H 1.2567 -0.3291 0.1114 0.060 Uiso 1 1 calc GR . . . .
H8B H 1.3431 -0.4464 0.1771 0.060 Uiso 1 1 calc GR . . . .
H8C H 1.3848 -0.3170 0.1505 0.060 Uiso 1 1 calc GR . . . .
C9 C 1.4099(8) 0.1717(8) 0.2680(6) 0.042(2) Uani 1 1 d . . . . .
H9A H 1.3628 0.1806 0.3318 0.063 Uiso 1 1 calc GR . . . .
H9B H 1.4572 0.2382 0.2399 0.063 Uiso 1 1 calc GR . . . .
H9C H 1.4677 0.0948 0.2826 0.063 Uiso 1 1 calc GR . . . .
C10 C 1.1882(8) 0.3246(6) 0.1459(6) 0.035(2) Uani 1 1 d . . . . .
H10A H 1.1349 0.3334 0.0902 0.053 Uiso 1 1 calc GR . . . .
H10B H 1.2375 0.3900 0.1264 0.053 Uiso 1 1 calc GR . . . .
H10C H 1.1361 0.3283 0.2089 0.053 Uiso 1 1 calc GR . . . .
C11 C 1.3877(8) 0.1583(8) 0.0442(6) 0.044(2) Uani 1 1 d . . . . .
H11A H 1.4332 0.0757 0.0551 0.065 Uiso 1 1 calc GR . . . .
H11B H 1.4471 0.2151 0.0234 0.065 Uiso 1 1 calc GR . . . .
H11C H 1.3295 0.1759 -0.0099 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.7768(7) 0.1710(6) 0.2312(5) 0.0183(16) Uani 1 1 d . . . . .
C13 C 0.7803(6) 0.0592(6) 0.3168(5) 0.0161(15) Uani 1 1 d . . . . .
H13 H 0.8037 0.0503 0.3841 0.019 Uiso 1 1 calc R . . . .
C14 C 0.7434(7) -0.0351(6) 0.2845(5) 0.0213(16) Uani 1 1 d . . . . .
C15 C 0.7160(7) 0.0188(6) 0.1763(5) 0.0235(17) Uani 1 1 d . . . . .
H15 H 0.6891 -0.0210 0.1334 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7364(7) 0.1415(6) 0.1455(5) 0.0229(17) Uani 1 1 d . . . . .
H16 H 0.7251 0.1955 0.0786 0.028 Uiso 1 1 calc R . . . .
C17 C 0.6135(8) 0.3923(7) 0.2846(7) 0.044(2) Uani 1 1 d . . . . .
H17A H 0.5591 0.4092 0.2278 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.6145 0.4671 0.3020 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.5819 0.3337 0.3449 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.8248(8) 0.4329(7) 0.1159(6) 0.038(2) Uani 1 1 d . . . . .
H18A H 0.9079 0.4003 0.0910 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.8259 0.5124 0.1247 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.7641 0.4407 0.0657 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.8844(8) 0.3170(7) 0.3481(6) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.8564 0.2629 0.4131 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.8808 0.3974 0.3567 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.9704 0.2853 0.3286 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.5308(8) -0.1526(8) 0.4265(6) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.5219 -0.0905 0.4627 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.5092 -0.2272 0.4747 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.4748 -0.1249 0.3698 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.7093(9) -0.2971(7) 0.2986(6) 0.040(2) Uani 1 1 d . . . . .
H21A H 0.6508 -0.2659 0.2438 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.6878 -0.3724 0.3456 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.7944 -0.3124 0.2681 0.060 Uiso 1 1 calc GR . . . .
C22 C 0.8053(8) -0.2422(7) 0.4844(6) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.8906 -0.2677 0.4589 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.7750 -0.3112 0.5347 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.8048 -0.1786 0.5175 0.059 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.1943(6) 2_755 ?
Ce1 I1 3.1973(6) . ?
Ce1 C1 2.819(8) . ?
Ce1 C2 2.753(7) . ?
Ce1 C3 2.737(7) . ?
Ce1 C4 2.809(7) . ?
Ce1 C5 2.810(7) . ?
Ce1 C12 2.783(7) . ?
Ce1 C13 2.758(6) . ?
Ce1 C14 2.787(7) . ?
Ce1 C15 2.782(7) . ?
Ce1 C16 2.774(7) . ?
I1 Ce1 3.1943(6) 2_755 ?
Si1 C1 1.868(7) . ?
Si1 C6 1.869(8) . ?
Si1 C7 1.871(7) . ?
Si1 C8 1.871(8) . ?
Si2 C4 1.873(7) . ?
Si2 C9 1.877(8) . ?
Si2 C10 1.852(8) . ?
Si2 C11 1.877(8) . ?
Si3 C12 1.867(7) . ?
Si3 C17 1.875(8) . ?
Si3 C18 1.851(7) . ?
Si3 C19 1.853(8) . ?
Si4 C14 1.864(7) . ?
Si4 C20 1.877(8) . ?
Si4 C21 1.853(7) . ?
Si4 C22 1.861(8) . ?
C1 C2 1.425(10) . ?
C1 C5 1.419(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.427(9) . ?
C4 C5 1.414(9) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.445(9) . ?
C12 C16 1.418(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.417(8) . ?
C14 C15 1.433(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(9) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
I1 Ce1 I1 84.422(15) 2_755 . ?
C1 Ce1 I1 118.95(14) . 2_755 ?
C1 Ce1 I1 86.19(14) . . ?
C2 Ce1 I1 110.73(14) . . ?
C2 Ce1 I1 135.17(14) . 2_755 ?
C2 Ce1 C1 29.6(2) . . ?
C2 Ce1 C4 49.25(18) . . ?
C2 Ce1 C5 47.88(19) . . ?
C2 Ce1 C12 107.7(2) . . ?
C2 Ce1 C13 85.8(2) . . ?
C2 Ce1 C14 94.5(2) . . ?
C2 Ce1 C15 124.2(2) . . ?
C2 Ce1 C16 134.0(2) . . ?
C3 Ce1 I1 111.90(13) . 2_755 ?
C3 Ce1 I1 135.03(16) . . ?
C3 Ce1 C1 49.0(2) . . ?
C3 Ce1 C2 29.75(18) . . ?
C3 Ce1 C4 29.79(19) . . ?
C3 Ce1 C5 47.8(2) . . ?
C3 Ce1 C12 94.4(2) . . ?
C3 Ce1 C13 85.2(2) . . ?
C3 Ce1 C14 106.6(2) . . ?
C3 Ce1 C15 133.3(2) . . ?
C3 Ce1 C16 123.9(2) . . ?
C4 Ce1 I1 120.37(15) . . ?
C4 Ce1 I1 86.32(13) . 2_755 ?
C4 Ce1 C1 49.29(19) . . ?
C4 Ce1 C5 29.15(19) . . ?
C5 Ce1 I1 91.27(13) . 2_755 ?
C5 Ce1 I1 92.38(14) . . ?
C5 Ce1 C1 29.20(18) . . ?
C12 Ce1 I1 92.48(13) . 2_755 ?
C12 Ce1 I1 127.68(14) . . ?
C12 Ce1 C1 137.3(2) . . ?
C12 Ce1 C4 111.5(2) . . ?
C12 Ce1 C5 139.94(19) . . ?
C12 Ce1 C14 50.05(19) . . ?
C13 Ce1 I1 122.02(13) . . ?
C13 Ce1 I1 122.59(13) . 2_755 ?
C13 Ce1 C1 113.2(2) . . ?
C13 Ce1 C4 112.3(2) . . ?
C13 Ce1 C5 131.3(2) . . ?
C13 Ce1 C12 30.22(18) . . ?
C13 Ce1 C14 29.61(17) . . ?
C13 Ce1 C15 48.3(2) . . ?
C13 Ce1 C16 48.4(2) . . ?
C14 Ce1 I1 92.51(14) . . ?
C14 Ce1 I1 127.78(15) . 2_755 ?
C14 Ce1 C1 112.8(2) . . ?
C14 Ce1 C4 136.3(2) . . ?
C14 Ce1 C5 140.9(2) . . ?
C15 Ce1 I1 99.41(14) . 2_755 ?
C15 Ce1 I1 79.80(15) . . ?
C15 Ce1 C1 137.56(19) . . ?
C15 Ce1 C4 159.6(2) . . ?
C15 Ce1 C5 166.01(19) . . ?
C15 Ce1 C12 49.1(2) . . ?
C15 Ce1 C14 29.81(19) . . ?
C16 Ce1 I1 99.51(14) . . ?
C16 Ce1 I1 80.00(14) . 2_755 ?
C16 Ce1 C1 160.8(2) . . ?
C16 Ce1 C4 136.3(2) . . ?
C16 Ce1 C5 164.43(18) . . ?
C16 Ce1 C12 29.57(19) . . ?
C16 Ce1 C14 49.0(2) . . ?
C16 Ce1 C15 29.28(19) . . ?
Ce1 I1 Ce1 95.578(15) 2_755 . ?
C1 Si1 C6 107.9(3) . . ?
C1 Si1 C7 113.0(4) . . ?
C1 Si1 C8 109.4(3) . . ?
C6 Si1 C7 107.7(4) . . ?
C6 Si1 C8 108.3(4) . . ?
C7 Si1 C8 110.4(4) . . ?
C4 Si2 C9 107.0(3) . . ?
C4 Si2 C11 109.2(3) . . ?
C9 Si2 C11 109.8(4) . . ?
C10 Si2 C4 113.3(3) . . ?
C10 Si2 C9 107.0(4) . . ?
C10 Si2 C11 110.3(4) . . ?
C12 Si3 C17 107.8(3) . . ?
C18 Si3 C12 111.3(3) . . ?
C18 Si3 C17 107.3(4) . . ?
C18 Si3 C19 112.3(4) . . ?
C19 Si3 C12 110.2(3) . . ?
C19 Si3 C17 107.7(4) . . ?
C14 Si4 C20 109.1(4) . . ?
C21 Si4 C14 110.9(3) . . ?
C21 Si4 C20 107.5(4) . . ?
C21 Si4 C22 111.0(4) . . ?
C22 Si4 C14 109.7(3) . . ?
C22 Si4 C20 108.5(4) . . ?
Si1 C1 Ce1 129.3(3) . . ?
C2 C1 Ce1 72.6(4) . . ?
C2 C1 Si1 127.6(5) . . ?
C5 C1 Ce1 75.0(4) . . ?
C5 C1 Si1 125.4(6) . . ?
C5 C1 C2 105.1(6) . . ?
Ce1 C2 H2 114.2 . . ?
C1 C2 Ce1 77.8(4) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 Ce1 74.5(4) . . ?
C3 C2 C1 108.8(6) . . ?
C3 C2 H2 125.6 . . ?
Ce1 C3 H3 113.3 . . ?
C2 C3 Ce1 75.7(4) . . ?
C2 C3 H3 125.2 . . ?
C2 C3 C4 109.6(6) . . ?
C4 C3 Ce1 77.9(4) . . ?
C4 C3 H3 125.2 . . ?
Si2 C4 Ce1 128.6(3) . . ?
C3 C4 Ce1 72.3(4) . . ?
C3 C4 Si2 127.7(5) . . ?
C5 C4 Ce1 75.5(4) . . ?
C5 C4 Si2 125.9(5) . . ?
C5 C4 C3 104.6(6) . . ?
Ce1 C5 H5 116.4 . . ?
C1 C5 Ce1 75.8(4) . . ?
C1 C5 H5 124.1 . . ?
C4 C5 Ce1 75.4(4) . . ?
C4 C5 C1 111.9(6) . . ?
C4 C5 H5 124.1 . . ?
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 Ce1 128.7(3) . . ?
C13 C12 Ce1 73.9(4) . . ?
C13 C12 Si3 125.9(5) . . ?
C16 C12 Ce1 74.9(4) . . ?
C16 C12 Si3 127.4(5) . . ?
C16 C12 C13 104.7(6) . . ?
Ce1 C13 H13 115.0 . . ?
C12 C13 Ce1 75.9(4) . . ?
C12 C13 H13 124.6 . . ?
C14 C13 Ce1 76.3(4) . . ?
C14 C13 C12 110.8(6) . . ?
C14 C13 H13 124.6 . . ?
Si4 C14 Ce1 127.6(3) . . ?
C13 C14 Ce1 74.0(4) . . ?
C13 C14 Si4 126.2(5) . . ?
C13 C14 C15 105.5(6) . . ?
C15 C14 Ce1 74.9(4) . . ?
C15 C14 Si4 126.6(5) . . ?
Ce1 C15 H15 116.1 . . ?
C14 C15 Ce1 75.3(4) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 Ce1 75.0(4) . . ?
C16 C15 C14 108.9(6) . . ?
C16 C15 H15 125.5 . . ?
Ce1 C16 H16 115.7 . . ?
C12 C16 Ce1 75.6(4) . . ?
C12 C16 H16 124.9 . . ?
C15 C16 Ce1 75.7(4) . . ?
C15 C16 C12 110.1(6) . . ?
C15 C16 H16 124.9 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 C1 C2 C3 -68.8(5) . . . . ?
Ce1 C1 C5 C4 67.5(5) . . . . ?
Ce1 C2 C3 C4 -71.3(5) . . . . ?
Ce1 C3 C4 Si2 125.6(6) . . . . ?
Ce1 C3 C4 C5 -69.2(5) . . . . ?
Ce1 C4 C5 C1 -67.8(5) . . . . ?
Ce1 C12 C13 C14 -69.1(5) . . . . ?
Ce1 C12 C16 C15 68.5(5) . . . . ?
Ce1 C13 C14 Si4 125.2(6) . . . . ?
Ce1 C13 C14 C15 -68.9(5) . . . . ?
Ce1 C14 C15 C16 -68.2(5) . . . . ?
Ce1 C15 C16 C12 -68.4(5) . . . . ?
Si1 C1 C2 Ce1 -126.6(6) . . . . ?
Si1 C1 C2 C3 164.6(6) . . . . ?
Si1 C1 C5 Ce1 127.9(6) . . . . ?
Si1 C1 C5 C4 -164.6(5) . . . . ?
Si2 C4 C5 Ce1 -127.4(5) . . . . ?
Si2 C4 C5 C1 164.8(5) . . . . ?
Si3 C12 C13 Ce1 -126.4(5) . . . . ?
Si3 C12 C13 C14 164.4(5) . . . . ?
Si3 C12 C16 Ce1 127.4(5) . . . . ?
Si3 C12 C16 C15 -164.1(5) . . . . ?
Si4 C14 C15 Ce1 -125.9(6) . . . . ?
Si4 C14 C15 C16 165.9(5) . . . . ?
C1 C2 C3 Ce1 71.0(5) . . . . ?
C1 C2 C3 C4 -0.3(9) . . . . ?
C2 C1 C5 Ce1 -66.9(5) . . . . ?
C2 C1 C5 C4 0.7(8) . . . . ?
C2 C3 C4 Ce1 69.9(5) . . . . ?
C2 C3 C4 Si2 -164.6(5) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C4 C5 Ce1 66.9(5) . . . . ?
C3 C4 C5 C1 -0.8(8) . . . . ?
C5 C1 C2 Ce1 68.6(5) . . . . ?
C5 C1 C2 C3 -0.2(8) . . . . ?
C6 Si1 C1 Ce1 -161.8(4) . . . . ?
C6 Si1 C1 C2 -63.5(8) . . . . ?
C6 Si1 C1 C5 98.4(7) . . . . ?
C7 Si1 C1 Ce1 -42.7(5) . . . . ?
C7 Si1 C1 C2 55.5(8) . . . . ?
C7 Si1 C1 C5 -142.6(6) . . . . ?
C8 Si1 C1 Ce1 80.7(5) . . . . ?
C8 Si1 C1 C2 178.9(7) . . . . ?
C8 Si1 C1 C5 -19.2(8) . . . . ?
C9 Si2 C4 Ce1 158.5(4) . . . . ?
C9 Si2 C4 C3 61.2(7) . . . . ?
C9 Si2 C4 C5 -101.1(7) . . . . ?
C10 Si2 C4 Ce1 40.8(5) . . . . ?
C10 Si2 C4 C3 -56.5(7) . . . . ?
C10 Si2 C4 C5 141.2(6) . . . . ?
C11 Si2 C4 Ce1 -82.7(5) . . . . ?
C11 Si2 C4 C3 -179.9(7) . . . . ?
C11 Si2 C4 C5 17.7(7) . . . . ?
C12 C13 C14 Ce1 68.8(5) . . . . ?
C12 C13 C14 Si4 -165.9(5) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C12 C16 Ce1 -68.4(5) . . . . ?
C13 C12 C16 C15 0.1(8) . . . . ?
C13 C14 C15 Ce1 68.3(5) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C15 C16 Ce1 68.3(5) . . . . ?
C14 C15 C16 C12 -0.1(9) . . . . ?
C16 C12 C13 Ce1 69.1(5) . . . . ?
C16 C12 C13 C14 0.0(8) . . . . ?
C17 Si3 C12 Ce1 -178.8(4) . . . . ?
C17 Si3 C12 C13 -80.7(7) . . . . ?
C17 Si3 C12 C16 80.2(7) . . . . ?
C18 Si3 C12 Ce1 63.8(5) . . . . ?
C18 Si3 C12 C13 161.9(6) . . . . ?
C18 Si3 C12 C16 -37.2(7) . . . . ?
C19 Si3 C12 Ce1 -61.5(5) . . . . ?
C19 Si3 C12 C13 36.6(7) . . . . ?
C19 Si3 C12 C16 -162.4(6) . . . . ?
C20 Si4 C14 Ce1 178.0(4) . . . . ?
C20 Si4 C14 C13 80.3(7) . . . . ?
C20 Si4 C14 C15 -82.7(7) . . . . ?
C21 Si4 C14 Ce1 -63.9(5) . . . . ?
C21 Si4 C14 C13 -161.5(7) . . . . ?
C21 Si4 C14 C15 35.5(8) . . . . ?
C22 Si4 C14 Ce1 59.2(5) . . . . ?
C22 Si4 C14 C13 -38.5(8) . . . . ?
C22 Si4 C14 C15 158.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 16 6 0.0604 4.0000 15.9997 6.0000 0.1209 -0.6450 0.7377
-5 -16 -1 0.0734 -5.0000 -15.9998 -1.0000 -0.0981 0.4270 -0.9295
2 -3 -18 0.0860 2.0000 -2.9999 -18.0000 -0.1388 0.8437 0.5000
-2 0 18 0.1421 -2.0000 -0.0001 18.0000 0.1826 -0.7520 -0.6675
2 -1 -18 0.0842 2.0000 -0.9999 -18.0000 -0.1680 0.7825 0.6116
8 14 10 0.0636 8.0000 13.9997 10.0000 0.4698 -0.6604 0.5414
0 4 -16 0.0837 -0.0000 4.0001 -16.0000 -0.3322 0.5099 0.7911
-7 -15 -2 0.0814 -7.0000 -14.9997 -2.0000 -0.2555 0.3952 -0.8668
7 15 0 0.0551 7.0000 14.9998 -0.0000 0.2212 -0.3162 0.9378
-6 -7 -18 0.0981 -6.0000 -6.9997 -18.0000 -0.5832 0.8031 0.1620
1 -2 17 0.1414 1.0000 -2.0001 17.0000 0.3830 -0.5902 -0.7006
-12 -5 -13 0.0885 -12.0000 -4.9997 -13.0000 -0.9036 0.4222 0.0102
13 10 9 0.0513 13.0000 9.9997 9.0000 0.8251 -0.3967 0.4253
-11 -13 -2 0.0892 -11.0000 -12.9997 -2.0000 -0.5359 0.2526 -0.8125
-15 -2 -2 0.0743 -15.0000 -1.9998 -2.0000 -0.9475 -0.1653 -0.2557
-5 11 -8 0.0806 -5.0000 11.0000 -8.0000 -0.6114 -0.1222 0.8263
14 -3 -3 0.0862 14.0000 -3.0001 -3.0000 0.8719 0.4955 0.1397
-12 -6 8 0.0907 -12.0000 -5.9999 8.0000 -0.5295 -0.3770 -0.7909
-13 5 1 0.0590 -13.0000 5.0001 1.0000 -0.8725 -0.4572 0.0573

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2aTHF
_database_code_depnum_ccdc_archive 'CCDC 1056161'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   odpm10
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 30s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   04/03/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 04/03/2014
_manchester_internal_solution_user FO
_manchester_internal_solution_date 04/03/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 05/05/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

_refine_special_details          
;
Positional disorder was identified around the coordinated THF molecule
O1 C23-C26. This was modelled over two positions and the two components
refined competitively, converging at a ratio of 0.558(13):0.442(13).
Chemically equivalent bond were restrained to be approximately equal.
Restraints were also applied to the anisotropic displacement parameters
of the atoms of the disordered THF molecules C23-C26 C23A-C26A. Displacement
parameters of O1 and O2A were constrained to be approximately equal.

Furthermore, positional disorder was identified around iodine atom I1.
This was modelled over two positions and the two components refined 
competitively, converging at a ratio of 0.59(5):0.41(4). The La-I bond
distances were restrained to be approximately equal. Anistropic displacement
parameters of atoms I1 and I1A were constrained to be approximately 
equal.

Finally, restraints were applied to the anisotropic displacement parameters
of atoms belonging to the silyl fragments Si1 C6-C8 and Si3 C17-C19.
;

_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H50 I La O Si4'
_chemical_formula_sum            'C26 H50 I La O Si4'
_chemical_formula_weight         756.83
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H84 La2 I2 Si4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.0319(4)
_cell_length_b                   16.0851(11)
_cell_length_c                   20.1692(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3579.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8000
_cell_measurement_theta_min      3.0140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4232
_exptl_crystal_size_mid          0.3496
_exptl_crystal_size_min          0.3496
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2308  179.0000 -150.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega   77.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590 -179.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -99.0000   30.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590   37.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   45.00  120.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590 -179.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega  -61.00   46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590  -37.0000 -120.0000 107

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00  114.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.5590   77.0000  120.0000 126
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0057267000
_diffrn_orient_matrix_UB_12      -0.0370716000
_diffrn_orient_matrix_UB_13      0.0188444000
_diffrn_orient_matrix_UB_21      -0.0569844000
_diffrn_orient_matrix_UB_22      0.0078804000
_diffrn_orient_matrix_UB_23      0.0149883000
_diffrn_orient_matrix_UB_31      -0.0291456000
_diffrn_orient_matrix_UB_32      -0.0226422000
_diffrn_orient_matrix_UB_33      -0.0256011000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5957
_reflns_number_total             6552
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
;
_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)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 2341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6552
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.105
_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)+11.3477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0846

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C26A \\sim O1A-C23A \\sim O1-C23 \\sim O1-C26
 with sigma of 0.02
 C26A-C25A \\sim C26-C25 \\sim C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C25A-C24A \\sim C25-C24
 with sigma of 0.02
 La1-I1A \\sim La1-I1
 with sigma of 0.02
3. Rigid bond restraints
 C26, C26A, C25, C25A, C24A, C24, C23, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
C26A \\sim C25A \\sim C23A \\sim C24 \\sim C25 \\sim C26 \\sim C24A \\sim C23:
within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
Si1 \\sim C7 \\sim C6 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C19 \\sim Si3 \\sim C18 \\sim C17: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(I1A) = Uanis(I1)
5. Others
 Sof(O1A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(1)
 Sof(O1)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
 Sof(I1A)=1-FVAR(2)
 Sof(I1)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C26A(H26C,
 H26D), C25A(H25C,H25D), C24A(H24C,H24D), C23A(H23C,H23D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C13(H13), C15(H15), C16(H16)
6.c 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), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
La1 La 0.67384(4) 0.24307(4) 0.27566(2) 0.02388(13) Uani 1 1 d D . . . .
I1 I 0.5223(6) 0.1083(4) 0.2057(3) 0.0459(8) Uani 0.425(8) 1 d D . P A 1
Si1 Si 0.9080(3) 0.1938(2) 0.11107(14) 0.0463(9) Uani 1 1 d . U . . .
Si2 Si 0.8955(2) 0.0896(2) 0.38577(13) 0.0322(7) Uani 1 1 d . . . . .
Si3 Si 0.3027(2) 0.2852(2) 0.33176(14) 0.0364(7) Uani 1 1 d . U . . .
Si4 Si 0.7599(3) 0.4360(2) 0.40705(13) 0.0300(7) Uani 1 1 d . . . . .
O1 O 0.630(4) 0.347(2) 0.184(2) 0.037(7) Uani 0.566(15) 1 d D . P A 1
C1 C 0.8894(8) 0.2037(7) 0.2028(4) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.8696(8) 0.1368(7) 0.2466(4) 0.031(2) Uani 1 1 d . . . . .
H2 H 0.8479 0.0835 0.2334 0.037 Uiso 1 1 calc R . . . .
C3 C 0.8870(8) 0.1616(6) 0.3136(5) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.9171(7) 0.2489(8) 0.3096(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.9342 0.2835 0.3453 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9160(7) 0.2724(7) 0.2431(4) 0.033(3) Uani 1 1 d . . . . .
H5 H 0.9308 0.3259 0.2277 0.039 Uiso 1 1 calc R . . . .
C6 C 1.0708(10) 0.2091(9) 0.0922(6) 0.061(3) Uani 1 1 d . U . . .
H6A H 1.1183 0.1704 0.1175 0.092 Uiso 1 1 calc GR . . . .
H6B H 1.0940 0.2649 0.1035 0.092 Uiso 1 1 calc GR . . . .
H6C H 1.0846 0.2000 0.0458 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.8239(14) 0.2750(10) 0.0632(5) 0.081(4) Uani 1 1 d . U . . .
H7A H 0.8356 0.3282 0.0837 0.122 Uiso 1 1 calc GR . . . .
H7B H 0.7391 0.2617 0.0627 0.122 Uiso 1 1 calc GR . . . .
H7C H 0.8539 0.2767 0.0185 0.122 Uiso 1 1 calc GR . . . .
C8 C 0.8573(10) 0.0899(9) 0.0854(5) 0.060(3) Uani 1 1 d . U . . .
H8A H 0.8725 0.0826 0.0389 0.090 Uiso 1 1 calc GR . . . .
H8B H 0.7720 0.0844 0.0939 0.090 Uiso 1 1 calc GR . . . .
H8C H 0.9008 0.0485 0.1101 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.9955(10) 0.0003(7) 0.3613(5) 0.046(3) Uani 1 1 d . . . . .
H9A H 1.0733 0.0211 0.3479 0.068 Uiso 1 1 calc GR . . . .
H9B H 0.9590 -0.0293 0.3252 0.068 Uiso 1 1 calc GR . . . .
H9C H 1.0054 -0.0364 0.3984 0.068 Uiso 1 1 calc GR . . . .
C10 C 0.7447(9) 0.0466(8) 0.4089(5) 0.046(3) Uani 1 1 d . . . . .
H10A H 0.7552 0.0022 0.4401 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.7048 0.0260 0.3699 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.6963 0.0897 0.4286 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.9642(10) 0.1449(7) 0.4572(5) 0.044(3) Uani 1 1 d . . . . .
H11A H 1.0460 0.1603 0.4465 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.9643 0.1091 0.4953 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.9180 0.1940 0.4668 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.4673(8) 0.2903(6) 0.3523(4) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.5403(8) 0.3623(7) 0.3489(4) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.5186 0.4108 0.3267 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6518(8) 0.3511(7) 0.3839(4) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.6447(7) 0.2699(6) 0.4104(4) 0.026(2) Uani 1 1 d . . . . .
H15 H 0.7037 0.2449 0.4367 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5345(8) 0.2325(6) 0.3910(4) 0.026(2) Uani 1 1 d . . . . .
H16 H 0.5099 0.1789 0.4018 0.031 Uiso 1 1 calc R . . . .
C17 C 0.2209(9) 0.3364(9) 0.4009(6) 0.056(3) Uani 1 1 d . U . . .
H17A H 0.2432 0.3105 0.4421 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.1351 0.3308 0.3943 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.2420 0.3942 0.4023 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.2479(10) 0.1750(9) 0.3263(7) 0.066(3) Uani 1 1 d . U . . .
H18A H 0.2911 0.1465 0.2918 0.099 Uiso 1 1 calc GR . . . .
H18B H 0.1628 0.1746 0.3166 0.099 Uiso 1 1 calc GR . . . .
H18C H 0.2619 0.1475 0.3679 0.099 Uiso 1 1 calc GR . . . .
C19 C 0.2684(11) 0.3403(10) 0.2554(6) 0.074(4) Uani 1 1 d . U . . .
H19A H 0.2923 0.3975 0.2597 0.111 Uiso 1 1 calc GR . . . .
H19B H 0.1830 0.3374 0.2468 0.111 Uiso 1 1 calc GR . . . .
H19C H 0.3119 0.3153 0.2193 0.111 Uiso 1 1 calc GR . . . .
C20 C 0.6739(10) 0.5209(6) 0.4495(5) 0.039(2) Uani 1 1 d . . . . .
H20A H 0.6337 0.4988 0.4879 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.6148 0.5435 0.4196 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.7290 0.5640 0.4629 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.8359(11) 0.4816(7) 0.3334(5) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.7771 0.5100 0.3066 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.8730 0.4381 0.3079 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.8970 0.5202 0.3476 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.8750(9) 0.3932(8) 0.4661(5) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.9280 0.4371 0.4803 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.9215 0.3508 0.4443 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.8345 0.3699 0.5039 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.521(2) 0.3538(17) 0.1442(10) 0.058(3) Uani 0.566(15) 1 d D U P A 1
H23A H 0.4543 0.3754 0.1706 0.070 Uiso 0.566(15) 1 calc R . P A 1
H23B H 0.4977 0.2996 0.1274 0.070 Uiso 0.566(15) 1 calc R . P A 1
C24 C 0.547(2) 0.4109(15) 0.0885(10) 0.057(3) Uani 0.566(15) 1 d D U P A 1
H24A H 0.5893 0.3826 0.0527 0.068 Uiso 0.566(15) 1 calc R . P A 1
H24B H 0.4744 0.4367 0.0714 0.068 Uiso 0.566(15) 1 calc R . P A 1
C25 C 0.625(2) 0.4707(16) 0.1212(10) 0.058(3) Uani 0.566(15) 1 d D U P A 1
H25A H 0.5776 0.5177 0.1365 0.070 Uiso 0.566(15) 1 calc R . P A 1
H25B H 0.6862 0.4909 0.0907 0.070 Uiso 0.566(15) 1 calc R . P A 1
C26 C 0.684(2) 0.4283(18) 0.1786(12) 0.057(3) Uani 0.566(15) 1 d D U P A 1
H26A H 0.7702 0.4235 0.1713 0.068 Uiso 0.566(15) 1 calc R . P A 1
H26B H 0.6703 0.4599 0.2189 0.068 Uiso 0.566(15) 1 calc R . P A 1
O1A O 0.606(6) 0.334(3) 0.184(3) 0.045(12) Uani 0.434(15) 1 d D . P A 2
C26A C 0.645(3) 0.418(3) 0.1696(16) 0.058(3) Uani 0.434(15) 1 d D U P A 2
H26C H 0.7313 0.4197 0.1608 0.069 Uiso 0.434(15) 1 calc R . P A 2
H26D H 0.6262 0.4548 0.2061 0.069 Uiso 0.434(15) 1 calc R . P A 2
C25A C 0.574(3) 0.439(2) 0.1095(14) 0.058(3) Uani 0.434(15) 1 d D U P A 2
H25C H 0.5427 0.4954 0.1131 0.069 Uiso 0.434(15) 1 calc R . P A 2
H25D H 0.6247 0.4359 0.0704 0.069 Uiso 0.434(15) 1 calc R . P A 2
C24A C 0.476(3) 0.3819(17) 0.1042(14) 0.058(3) Uani 0.434(15) 1 d D U P A 2
H24C H 0.4507 0.3755 0.0585 0.069 Uiso 0.434(15) 1 calc R . P A 2
H24D H 0.4074 0.3996 0.1306 0.069 Uiso 0.434(15) 1 calc R . P A 2
C23A C 0.529(3) 0.3034(18) 0.1303(13) 0.057(3) Uani 0.434(15) 1 d D U P A 2
H23C H 0.4663 0.2664 0.1469 0.068 Uiso 0.434(15) 1 calc R . P A 2
H23D H 0.5760 0.2748 0.0967 0.068 Uiso 0.434(15) 1 calc R . P A 2
I1A I 0.5377(4) 0.0867(3) 0.2209(3) 0.0459(8) Uani 0.575(8) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
La1 I1 3.079(7) . ?
La1 O1 2.54(3) . ?
La1 C1 2.866(9) . ?
La1 C2 2.815(9) . ?
La1 C3 2.799(9) . ?
La1 C4 2.771(7) . ?
La1 C5 2.791(8) . ?
La1 C12 2.856(9) . ?
La1 C13 2.833(10) . ?
La1 C14 2.800(9) . ?
La1 C15 2.771(8) . ?
La1 C16 2.794(7) . ?
La1 O1A 2.47(4) . ?
La1 I1A 3.131(5) . ?
Si1 C1 1.868(9) . ?
Si1 C6 1.853(12) . ?
Si1 C7 1.870(13) . ?
Si1 C8 1.837(13) . ?
Si2 C3 1.863(10) . ?
Si2 C9 1.877(11) . ?
Si2 C10 1.860(11) . ?
Si2 C11 1.855(11) . ?
Si3 C12 1.864(9) . ?
Si3 C17 1.854(11) . ?
Si3 C18 1.875(14) . ?
Si3 C19 1.818(12) . ?
Si4 C14 1.872(10) . ?
Si4 C20 1.871(10) . ?
Si4 C21 1.857(10) . ?
Si4 C22 1.871(10) . ?
O1 C23 1.46(2) . ?
O1 C26 1.436(19) . ?
C1 C2 1.408(14) . ?
C1 C5 1.403(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.422(12) . ?
C3 C4 1.446(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(11) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.413(13) . ?
C12 C16 1.424(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.430(12) . ?
C14 C15 1.414(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.412(12) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.48(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.45(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.490(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O1A C26A 1.45(2) . ?
O1A C23A 1.46(2) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C25A 1.49(2) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C25A C24A 1.42(3) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C23A 1.49(2) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?

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
O1 La1 I1 91.6(7) . . ?
O1 La1 C1 86.1(12) . . ?
O1 La1 C2 113.3(13) . . ?
O1 La1 C3 131.9(11) . . ?
O1 La1 C4 110.0(8) . . ?
O1 La1 C5 84.3(10) . . ?
O1 La1 C12 93.7(13) . . ?
O1 La1 C13 80.3(13) . . ?
O1 La1 C14 98.0(11) . . ?
O1 La1 C15 126.0(12) . . ?
O1 La1 C16 122.7(13) . . ?
C1 La1 I1 93.4(2) . . ?
C1 La1 I1A 92.2(2) . . ?
C2 La1 I1 83.9(2) . . ?
C2 La1 C1 28.7(3) . . ?
C2 La1 C12 152.4(3) . . ?
C2 La1 C13 156.7(2) . . ?
C2 La1 I1A 78.9(2) . . ?
C3 La1 I1 104.6(2) . . ?
C3 La1 C1 48.7(3) . . ?
C3 La1 C2 29.3(2) . . ?
C3 La1 C12 130.3(3) . . ?
C3 La1 C13 127.7(3) . . ?
C3 La1 C14 98.7(3) . . ?
C3 La1 I1A 97.1(2) . . ?
C4 La1 I1 131.5(3) . . ?
C4 La1 C1 48.0(2) . . ?
C4 La1 C2 47.9(3) . . ?
C4 La1 C3 30.1(3) . . ?
C4 La1 C5 29.0(2) . . ?
C4 La1 C12 129.0(2) . . ?
C4 La1 C13 110.6(3) . . ?
C4 La1 C14 82.6(3) . . ?
C4 La1 C16 109.2(2) . . ?
C4 La1 I1A 125.4(3) . . ?
C5 La1 I1 122.1(3) . . ?
C5 La1 C1 28.7(3) . . ?
C5 La1 C2 47.1(3) . . ?
C5 La1 C3 48.6(3) . . ?
C5 La1 C12 147.8(3) . . ?
C5 La1 C13 120.4(3) . . ?
C5 La1 C14 99.3(3) . . ?
C5 La1 C16 137.1(3) . . ?
C5 La1 I1A 120.8(2) . . ?
C12 La1 I1 90.1(2) . . ?
C12 La1 C1 176.5(3) . . ?
C12 La1 I1A 91.3(2) . . ?
C13 La1 I1 115.7(2) . . ?
C13 La1 C1 148.0(3) . . ?
C13 La1 C12 28.7(3) . . ?
C13 La1 I1A 118.6(2) . . ?
C14 La1 I1 138.3(2) . . ?
C14 La1 C1 127.5(3) . . ?
C14 La1 C2 127.3(3) . . ?
C14 La1 C12 49.0(2) . . ?
C14 La1 C13 29.4(2) . . ?
C14 La1 I1A 137.1(2) . . ?
C15 La1 I1 119.7(2) . . ?
C15 La1 C1 129.3(2) . . ?
C15 La1 C2 112.8(3) . . ?
C15 La1 C3 84.4(3) . . ?
C15 La1 C4 82.2(2) . . ?
C15 La1 C5 108.4(2) . . ?
C15 La1 C12 48.4(2) . . ?
C15 La1 C13 47.4(3) . . ?
C15 La1 C14 29.4(3) . . ?
C15 La1 C16 29.4(2) . . ?
C15 La1 I1A 114.6(2) . . ?
C16 La1 I1 92.3(2) . . ?
C16 La1 C1 150.4(3) . . ?
C16 La1 C2 123.9(3) . . ?
C16 La1 C3 101.9(3) . . ?
C16 La1 C12 29.2(3) . . ?
C16 La1 C13 47.3(3) . . ?
C16 La1 C14 48.8(3) . . ?
C16 La1 I1A 88.9(2) . . ?
O1A La1 C1 89.9(19) . . ?
O1A La1 C2 115.8(19) . . ?
O1A La1 C3 137.4(18) . . ?
O1A La1 C4 117.3(13) . . ?
O1A La1 C5 90.9(15) . . ?
O1A La1 C12 90.3(19) . . ?
O1A La1 C13 80.4(19) . . ?
O1A La1 C14 101.1(16) . . ?
O1A La1 C15 127.4(18) . . ?
O1A La1 C16 119.5(19) . . ?
O1A La1 I1A 93.6(9) . . ?
C1 Si1 C7 113.4(5) . . ?
C6 Si1 C1 107.4(5) . . ?
C6 Si1 C7 106.4(7) . . ?
C8 Si1 C1 108.8(5) . . ?
C8 Si1 C6 111.0(6) . . ?
C8 Si1 C7 109.8(7) . . ?
C3 Si2 C9 107.4(5) . . ?
C10 Si2 C3 112.5(5) . . ?
C10 Si2 C9 107.9(6) . . ?
C11 Si2 C3 109.2(5) . . ?
C11 Si2 C9 109.3(5) . . ?
C11 Si2 C10 110.4(5) . . ?
C12 Si3 C18 111.6(5) . . ?
C17 Si3 C12 106.7(4) . . ?
C17 Si3 C18 107.9(6) . . ?
C19 Si3 C12 111.6(5) . . ?
C19 Si3 C17 108.7(6) . . ?
C19 Si3 C18 110.2(7) . . ?
C20 Si4 C14 108.9(4) . . ?
C21 Si4 C14 112.1(4) . . ?
C21 Si4 C20 107.9(5) . . ?
C21 Si4 C22 110.4(5) . . ?
C22 Si4 C14 108.9(5) . . ?
C22 Si4 C20 108.7(5) . . ?
C23 O1 La1 128(2) . . ?
C26 O1 La1 125.3(16) . . ?
C26 O1 C23 103(2) . . ?
Si1 C1 La1 128.1(4) . . ?
C2 C1 La1 73.7(5) . . ?
C2 C1 Si1 125.0(8) . . ?
C5 C1 La1 72.7(5) . . ?
C5 C1 Si1 128.2(8) . . ?
C5 C1 C2 105.7(8) . . ?
La1 C2 H2 115.0 . . ?
C1 C2 La1 77.7(6) . . ?
C1 C2 H2 124.4 . . ?
C1 C2 C3 111.2(10) . . ?
C3 C2 La1 74.7(6) . . ?
C3 C2 H2 124.4 . . ?
Si2 C3 La1 123.1(4) . . ?
C2 C3 La1 76.0(6) . . ?
C2 C3 Si2 125.1(8) . . ?
C2 C3 C4 104.5(8) . . ?
C4 C3 La1 73.9(5) . . ?
C4 C3 Si2 129.5(7) . . ?
La1 C4 H4 114.1 . . ?
C3 C4 La1 76.0(5) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 La1 76.3(5) . . ?
C5 C4 C3 108.3(9) . . ?
C5 C4 H4 125.8 . . ?
La1 C5 H5 113.8 . . ?
C1 C5 La1 78.6(5) . . ?
C1 C5 H5 124.9 . . ?
C4 C5 La1 74.7(5) . . ?
C4 C5 C1 110.3(10) . . ?
C4 C5 H5 124.9 . . ?
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 La1 130.2(4) . . ?
C13 C12 La1 74.7(5) . . ?
C13 C12 Si3 125.5(8) . . ?
C13 C12 C16 105.4(8) . . ?
C16 C12 La1 73.0(5) . . ?
C16 C12 Si3 126.9(7) . . ?
La1 C13 H13 116.8 . . ?
C12 C13 La1 76.5(6) . . ?
C12 C13 H13 124.3 . . ?
C12 C13 C14 111.3(9) . . ?
C14 C13 La1 74.0(5) . . ?
C14 C13 H13 124.3 . . ?
Si4 C14 La1 126.3(4) . . ?
C13 C14 La1 76.6(5) . . ?
C13 C14 Si4 125.4(8) . . ?
C15 C14 La1 74.2(5) . . ?
C15 C14 Si4 127.9(7) . . ?
C15 C14 C13 104.8(8) . . ?
La1 C15 H15 114.2 . . ?
C14 C15 La1 76.4(5) . . ?
C14 C15 H15 125.2 . . ?
C16 C15 La1 76.2(4) . . ?
C16 C15 C14 109.6(8) . . ?
C16 C15 H15 125.2 . . ?
La1 C16 H16 114.3 . . ?
C12 C16 La1 77.9(5) . . ?
C12 C16 H16 125.6 . . ?
C15 C16 La1 74.4(5) . . ?
C15 C16 C12 108.8(9) . . ?
C15 C16 H16 125.6 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 110.2 . . ?
O1 C23 H23B 110.2 . . ?
O1 C23 C24 108(2) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C23 C24 H24A 111.7 . . ?
C23 C24 H24B 111.7 . . ?
H24A C24 H24B 109.4 . . ?
C25 C24 C23 100.6(18) . . ?
C25 C24 H24A 111.7 . . ?
C25 C24 H24B 111.7 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C24 C25 C26 107.9(19) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O1 C26 C25 107(2) . . ?
O1 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26A O1A La1 127.4(19) . . ?
C26A O1A C23A 110(3) . . ?
C23A O1A La1 122(3) . . ?
O1A C26A H26C 111.2 . . ?
O1A C26A H26D 111.2 . . ?
O1A C26A C25A 103(3) . . ?
H26C C26A H26D 109.1 . . ?
C25A C26A H26C 111.2 . . ?
C25A C26A H26D 111.2 . . ?
C26A C25A H25C 110.1 . . ?
C26A C25A H25D 110.1 . . ?
H25C C25A H25D 108.4 . . ?
C24A C25A C26A 108(2) . . ?
C24A C25A H25C 110.1 . . ?
C24A C25A H25D 110.1 . . ?
C25A C24A H24C 111.1 . . ?
C25A C24A H24D 111.1 . . ?
C25A C24A C23A 103(2) . . ?
H24C C24A H24D 109.1 . . ?
C23A C24A H24C 111.1 . . ?
C23A C24A H24D 111.1 . . ?
O1A C23A C24A 102(3) . . ?
O1A C23A H23C 111.4 . . ?
O1A C23A H23D 111.4 . . ?
C24A C23A H23C 111.4 . . ?
C24A C23A H23D 111.4 . . ?
H23C C23A H23D 109.3 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C23 C24 -168(3) . . . . ?
La1 O1 C26 C25 -176(3) . . . . ?
La1 C1 C2 C3 -68.0(7) . . . . ?
La1 C1 C5 C4 68.9(6) . . . . ?
La1 C2 C3 Si2 120.9(7) . . . . ?
La1 C2 C3 C4 -68.9(6) . . . . ?
La1 C3 C4 C5 -70.1(6) . . . . ?
La1 C4 C5 C1 -71.4(7) . . . . ?
La1 C12 C13 C14 -66.6(6) . . . . ?
La1 C12 C16 C15 68.7(6) . . . . ?
La1 C13 C14 Si4 125.2(6) . . . . ?
La1 C13 C14 C15 -69.3(6) . . . . ?
La1 C14 C15 C16 -69.7(6) . . . . ?
La1 C15 C16 C12 -71.0(6) . . . . ?
La1 O1A C26A C25A 180(4) . . . . ?
La1 O1A C23A C24A 159(4) . . . . ?
Si1 C1 C2 La1 -125.5(7) . . . . ?
Si1 C1 C2 C3 166.5(7) . . . . ?
Si1 C1 C5 La1 125.3(8) . . . . ?
Si1 C1 C5 C4 -165.9(7) . . . . ?
Si2 C3 C4 La1 -120.0(7) . . . . ?
Si2 C3 C4 C5 169.9(7) . . . . ?
Si3 C12 C13 La1 -128.8(7) . . . . ?
Si3 C12 C13 C14 164.6(6) . . . . ?
Si3 C12 C16 La1 127.9(7) . . . . ?
Si3 C12 C16 C15 -163.4(6) . . . . ?
Si4 C14 C15 La1 -124.0(7) . . . . ?
Si4 C14 C15 C16 166.3(6) . . . . ?
O1 C23 C24 C25 -37(3) . . . . ?
C1 C2 C3 La1 69.9(7) . . . . ?
C1 C2 C3 Si2 -169.2(7) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C2 C1 C5 La1 -66.8(6) . . . . ?
C2 C1 C5 C4 2.0(11) . . . . ?
C2 C3 C4 La1 70.4(6) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 La1 69.9(6) . . . . ?
C3 C4 C5 C1 -1.5(11) . . . . ?
C5 C1 C2 La1 66.1(6) . . . . ?
C5 C1 C2 C3 -1.9(11) . . . . ?
C6 Si1 C1 La1 158.0(6) . . . . ?
C6 Si1 C1 C2 -105.5(9) . . . . ?
C6 Si1 C1 C5 60.2(10) . . . . ?
C7 Si1 C1 La1 40.7(9) . . . . ?
C7 Si1 C1 C2 137.2(9) . . . . ?
C7 Si1 C1 C5 -57.1(11) . . . . ?
C8 Si1 C1 La1 -81.8(7) . . . . ?
C8 Si1 C1 C2 14.7(10) . . . . ?
C8 Si1 C1 C5 -179.6(9) . . . . ?
C9 Si2 C3 La1 140.5(5) . . . . ?
C9 Si2 C3 C2 44.5(10) . . . . ?
C9 Si2 C3 C4 -123.2(9) . . . . ?
C10 Si2 C3 La1 21.9(7) . . . . ?
C10 Si2 C3 C2 -74.1(10) . . . . ?
C10 Si2 C3 C4 118.2(9) . . . . ?
C11 Si2 C3 La1 -101.0(6) . . . . ?
C11 Si2 C3 C2 162.9(8) . . . . ?
C11 Si2 C3 C4 -4.8(10) . . . . ?
C12 C13 C14 La1 68.2(7) . . . . ?
C12 C13 C14 Si4 -166.6(6) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C13 C12 C16 La1 -68.3(6) . . . . ?
C13 C12 C16 C15 0.4(9) . . . . ?
C13 C14 C15 La1 71.1(6) . . . . ?
C13 C14 C15 C16 1.3(9) . . . . ?
C14 C15 C16 La1 69.9(6) . . . . ?
C14 C15 C16 C12 -1.1(10) . . . . ?
C16 C12 C13 La1 67.1(6) . . . . ?
C16 C12 C13 C14 0.5(10) . . . . ?
C17 Si3 C12 La1 -174.2(6) . . . . ?
C17 Si3 C12 C13 -73.9(9) . . . . ?
C17 Si3 C12 C16 86.8(9) . . . . ?
C18 Si3 C12 La1 68.2(8) . . . . ?
C18 Si3 C12 C13 168.5(8) . . . . ?
C18 Si3 C12 C16 -30.8(10) . . . . ?
C19 Si3 C12 La1 -55.6(9) . . . . ?
C19 Si3 C12 C13 44.7(10) . . . . ?
C19 Si3 C12 C16 -154.6(9) . . . . ?
C20 Si4 C14 La1 150.3(5) . . . . ?
C20 Si4 C14 C13 50.6(8) . . . . ?
C20 Si4 C14 C15 -111.5(8) . . . . ?
C21 Si4 C14 La1 31.0(7) . . . . ?
C21 Si4 C14 C13 -68.7(9) . . . . ?
C21 Si4 C14 C15 129.2(8) . . . . ?
C22 Si4 C14 La1 -91.3(6) . . . . ?
C22 Si4 C14 C13 168.9(7) . . . . ?
C22 Si4 C14 C15 6.8(9) . . . . ?
C23 O1 C26 C25 -16(4) . . . . ?
C23 C24 C25 C26 26(3) . . . . ?
C24 C25 C26 O1 -7(4) . . . . ?
C26 O1 C23 C24 33(4) . . . . ?
O1A C26A C25A C24A 17(5) . . . . ?
C26A O1A C23A C24A -28(6) . . . . ?
C26A C25A C24A C23A -34(4) . . . . ?
C25A C24A C23A O1A 37(4) . . . . ?
C23A O1A C26A C25A 7(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 6 23 0.1427 -6.9273 6.0635 22.7971 0.1651 0.7842 -0.5190
9 5 -23 0.1918 8.6834 5.3110 -23.0144 -0.5809 -0.7979 0.2159
-4 -20 -10 0.0572 -3.9202 -19.8913 -9.7354 0.5315 -0.0793 0.8139
1 22 3 0.0912 0.9292 21.7728 3.4665 -0.7365 0.1706 -0.6088
1 22 -1 0.1015 1.4477 22.0009 -1.3796 -0.8333 0.0702 -0.5050
-8 19 5 0.1635 -7.8470 18.5525 4.5325 -0.6473 0.6613 -0.3074
-14 -4 0 0.2447 -14.2478 -4.2413 0.3171 0.0816 0.7832 0.5032
-3 -11 -24 0.1323 -2.5708 -10.5068 -23.8171 -0.0740 -0.2933 0.9226
15 4 -5 0.1489 14.7663 4.4694 -5.1632 -0.1784 -0.8836 -0.3994
5 11 25 0.0796 4.6352 11.2549 24.7621 0.0759 0.1957 -1.0239
1 -21 2 0.0483 0.6167 -21.2529 2.3246 0.8352 -0.1678 0.4037

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1056162'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm86
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   21/10/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 23/10/2014
_manchester_internal_solution_user FO
_manchester_internal_solution_date 23/10/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 27/10/2014
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         22 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form


_audit_creation_date             2015-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H84 Ce2 I2'
_chemical_formula_sum            'C52 H84 Ce2 I2'
_chemical_formula_weight         1243.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H42 I Ce'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5085(5)
_cell_length_b                   11.3227(4)
_cell_length_c                   23.7712(8)
_cell_angle_alpha                90.523(3)
_cell_angle_beta                 98.515(3)
_cell_angle_gamma                104.372(3)
_cell_volume                     2706.58(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.3030
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.831
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.6874
_exptl_crystal_size_mid          0.3757
_exptl_crystal_size_min          0.2838
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17833
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -26.00    3.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -57.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   26.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -99.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00  -40.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -57.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00   51.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -      -22.9725  -19.0000  120.0000 153

#__ type_ start__ end____ width___ exp.time_
  5 omega -101.00  -43.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -      -22.9725 -178.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega -107.00  -72.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -      -22.9725 -178.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  109.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -       24.0662  178.0000   60.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00   64.00   1.0000    1.0400
omega____ theta____ kappa____ phi______ frames
    -       24.0662  178.0000   30.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0660687000
_diffrn_orient_matrix_UB_12      -0.0029289000
_diffrn_orient_matrix_UB_13      -0.0129626000
_diffrn_orient_matrix_UB_21      -0.0238799000
_diffrn_orient_matrix_UB_22      -0.0507241000
_diffrn_orient_matrix_UB_23      0.0162428000
_diffrn_orient_matrix_UB_31      -0.0062910000
_diffrn_orient_matrix_UB_32      0.0401250000
_diffrn_orient_matrix_UB_33      0.0219211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7547
_reflns_number_total             9896
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.025
_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)+(0.0037P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0728
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C30(H30),
 C31(H31), C41(H41), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.66582(3) 0.29811(2) 0.14502(2) 0.01372(8) Uani 1 1 d . . . . .
Ce2 Ce 0.91615(3) 0.36336(3) 0.34398(2) 0.01438(8) Uani 1 1 d . . . . .
I1 I 0.96503(3) 0.36543(3) 0.21357(2) 0.01802(9) Uani 1 1 d . . . . .
I2 I 0.61554(4) 0.29551(3) 0.27632(2) 0.02025(9) Uani 1 1 d . . . . .
C1 C 0.4965(5) 0.4516(4) 0.1193(2) 0.0163(12) Uani 1 1 d . . . . .
C2 C 0.6169(5) 0.5326(4) 0.1450(2) 0.0164(12) Uani 1 1 d . . . . .
H2 H 0.6297 0.5732 0.1804 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7156(5) 0.5429(4) 0.1091(2) 0.0162(12) Uani 1 1 d . . . . .
C4 C 0.6555(5) 0.4622(4) 0.0615(2) 0.0165(12) Uani 1 1 d . . . . .
H4 H 0.6969 0.4478 0.0310 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5220(5) 0.4066(4) 0.0675(2) 0.0176(12) Uani 1 1 d . . . . .
H5 H 0.4613 0.3500 0.0418 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3620(5) 0.4253(5) 0.1397(2) 0.0203(13) Uani 1 1 d . . . . .
C7 C 0.2677(5) 0.4749(5) 0.0967(2) 0.0259(14) Uani 1 1 d . . . . .
H7A H 0.3031 0.5610 0.0940 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.1823 0.4604 0.1090 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.2583 0.4344 0.0601 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.3059(6) 0.2887(4) 0.1445(2) 0.0268(14) Uani 1 1 d . . . . .
H8A H 0.2924 0.2481 0.1076 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.2225 0.2747 0.1585 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.3673 0.2572 0.1703 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.3744(6) 0.4903(5) 0.1985(2) 0.0255(14) Uani 1 1 d . . . . .
H9A H 0.4332 0.4595 0.2259 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.2883 0.4752 0.2101 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.4093 0.5765 0.1959 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.8409(6) 0.6429(4) 0.1126(2) 0.0188(12) Uani 1 1 d . . . . .
C11 C 0.8099(6) 0.7442(5) 0.0728(3) 0.0318(15) Uani 1 1 d . . . . .
H11A H 0.7740 0.7090 0.0351 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.8903 0.8063 0.0715 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.7463 0.7796 0.0872 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.8910(6) 0.7001(5) 0.1728(2) 0.0291(14) Uani 1 1 d . . . . .
H12A H 0.8248 0.7349 0.1852 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.9715 0.7628 0.1728 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.9083 0.6384 0.1982 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.9551(6) 0.6000(5) 0.0913(2) 0.0299(15) Uani 1 1 d . . . . .
H13A H 0.9795 0.5397 0.1158 0.045 Uiso 1 1 calc GR . . . .
H13B H 1.0305 0.6684 0.0918 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.9260 0.5653 0.0532 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.7267(5) 0.1179(4) 0.0800(2) 0.0194(12) Uani 1 1 d . . . . .
C15 C 0.6990(6) 0.0592(4) 0.1308(2) 0.0197(12) Uani 1 1 d . . . . .
H15 H 0.7614 0.0362 0.1575 0.024 Uiso 1 1 calc R . . . .
C16 C 0.5642(5) 0.0409(4) 0.1348(2) 0.0186(12) Uani 1 1 d . . . . .
C17 C 0.5050(6) 0.0917(4) 0.0863(2) 0.0216(13) Uani 1 1 d . . . . .
H17 H 0.4163 0.0938 0.0779 0.026 Uiso 1 1 calc R . . . .
C18 C 0.6057(5) 0.1385(4) 0.0530(2) 0.0190(12) Uani 1 1 d . . . . .
H18 H 0.5940 0.1767 0.0189 0.023 Uiso 1 1 calc R . . . .
C19 C 0.8562(6) 0.1401(5) 0.0547(2) 0.0214(13) Uani 1 1 d . . . . .
C20 C 0.9660(6) 0.1054(5) 0.0957(2) 0.0287(14) Uani 1 1 d . . . . .
H20A H 0.9852 0.1560 0.1301 0.043 Uiso 1 1 calc GR . . . .
H20B H 1.0447 0.1170 0.0783 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.9371 0.0213 0.1046 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.9035(6) 0.2738(5) 0.0403(2) 0.0303(15) Uani 1 1 d . . . . .
H21A H 0.8393 0.2934 0.0112 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.9874 0.2865 0.0269 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.9135 0.3253 0.0738 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.8298(6) 0.0603(5) -0.0006(2) 0.0295(14) Uani 1 1 d . . . . .
H22A H 0.7970 -0.0237 0.0075 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.9109 0.0703 -0.0161 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.7649 0.0846 -0.0277 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.4862(6) -0.0492(5) 0.1737(3) 0.0264(14) Uani 1 1 d . . . . .
C24 C 0.5773(7) -0.0635(5) 0.2282(2) 0.0369(16) Uani 1 1 d . . . . .
H24A H 0.6514 -0.0905 0.2185 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.5287 -0.1227 0.2509 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.6092 0.0135 0.2493 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.3652(6) -0.0075(5) 0.1888(3) 0.0360(17) Uani 1 1 d . . . . .
H25A H 0.3958 0.0685 0.2108 0.054 Uiso 1 1 calc GR . . . .
H25B H 0.3154 -0.0682 0.2105 0.054 Uiso 1 1 calc GR . . . .
H25C H 0.3094 0.0032 0.1544 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.4349(6) -0.1717(5) 0.1395(3) 0.0350(16) Uani 1 1 d . . . . .
H26A H 0.3790 -0.1617 0.1051 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.3847 -0.2308 0.1619 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.5089 -0.1994 0.1303 0.052 Uiso 1 1 calc GR . . . .
C27 C 1.0123(6) 0.1502(4) 0.3575(2) 0.0186(12) Uani 1 1 d . . . . .
C28 C 0.8758(6) 0.1095(4) 0.3597(2) 0.0204(13) Uani 1 1 d . . . . .
H28 H 0.8137 0.0575 0.3326 0.025 Uiso 1 1 calc R . . . .
C29 C 0.8475(6) 0.1606(5) 0.4101(2) 0.0192(13) Uani 1 1 d . . . . .
C30 C 0.9663(6) 0.2375(5) 0.4375(2) 0.0245(14) Uani 1 1 d . . . . .
H30 H 0.9762 0.2844 0.4709 0.029 Uiso 1 1 calc R . . . .
C31 C 1.0700(6) 0.2319(4) 0.4057(2) 0.0209(13) Uani 1 1 d . . . . .
H31 H 1.1589 0.2740 0.4148 0.025 Uiso 1 1 calc R . . . .
C32 C 1.0916(6) 0.0942(5) 0.3197(2) 0.0260(14) Uani 1 1 d . . . . .
C33 C 1.1456(7) 0.0000(5) 0.3550(3) 0.0422(19) Uani 1 1 d . . . . .
H33A H 1.1977 -0.0360 0.3333 0.063 Uiso 1 1 calc GR . . . .
H33B H 1.0727 -0.0624 0.3645 0.063 Uiso 1 1 calc GR . . . .
H33C H 1.2002 0.0393 0.3893 0.063 Uiso 1 1 calc GR . . . .
C34 C 1.2093(6) 0.1888(5) 0.3030(3) 0.0313(15) Uani 1 1 d . . . . .
H34A H 1.1772 0.2464 0.2791 0.047 Uiso 1 1 calc GR . . . .
H34B H 1.2605 0.1487 0.2827 0.047 Uiso 1 1 calc GR . . . .
H34C H 1.2643 0.2309 0.3367 0.047 Uiso 1 1 calc GR . . . .
C35 C 1.0024(6) 0.0296(5) 0.2665(2) 0.0318(15) Uani 1 1 d . . . . .
H35A H 0.9629 0.0867 0.2453 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.9337 -0.0354 0.2772 0.048 Uiso 1 1 calc GR . . . .
H35C H 1.0542 -0.0033 0.2435 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.7191(6) 0.1264(5) 0.4350(2) 0.0229(13) Uani 1 1 d . . . . .
C37 C 0.6064(6) 0.0395(5) 0.3940(2) 0.0256(14) Uani 1 1 d . . . . .
H37A H 0.5842 0.0812 0.3605 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.5296 0.0138 0.4126 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.6353 -0.0306 0.3836 0.038 Uiso 1 1 calc GR . . . .
C38 C 0.6728(6) 0.2397(5) 0.4497(2) 0.0309(15) Uani 1 1 d . . . . .
H38A H 0.7406 0.2927 0.4765 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.5926 0.2151 0.4660 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.6562 0.2822 0.4157 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.7457(7) 0.0615(5) 0.4905(2) 0.0366(16) Uani 1 1 d . . . . .
H39A H 0.7793 -0.0075 0.4827 0.055 Uiso 1 1 calc GR . . . .
H39B H 0.6645 0.0342 0.5059 0.055 Uiso 1 1 calc GR . . . .
H39C H 0.8101 0.1172 0.5176 0.055 Uiso 1 1 calc GR . . . .
C40 C 1.0987(5) 0.5957(4) 0.3660(2) 0.0156(12) Uani 1 1 d . . . . .
C41 C 0.9777(5) 0.6246(4) 0.3424(2) 0.0180(12) Uani 1 1 d . . . . .
H41 H 0.9624 0.6586 0.3074 0.022 Uiso 1 1 calc R . . . .
C42 C 0.8843(5) 0.5934(4) 0.3808(2) 0.0152(12) Uani 1 1 d . . . . .
C43 C 0.9465(5) 0.5401(4) 0.4270(2) 0.0177(12) Uani 1 1 d . . . . .
H43 H 0.9084 0.5092 0.4584 0.021 Uiso 1 1 calc R . . . .
C44 C 1.0761(5) 0.5415(4) 0.4176(2) 0.0158(12) Uani 1 1 d . . . . .
H44 H 1.1371 0.5111 0.4418 0.019 Uiso 1 1 calc R . . . .
C45 C 1.2296(6) 0.6291(5) 0.3433(2) 0.0191(12) Uani 1 1 d . . . . .
C46 C 1.2845(5) 0.5156(5) 0.3394(2) 0.0240(13) Uani 1 1 d . . . . .
H46A H 1.2974 0.4836 0.3765 0.036 Uiso 1 1 calc GR . . . .
H46B H 1.3679 0.5378 0.3253 0.036 Uiso 1 1 calc GR . . . .
H46C H 1.2224 0.4546 0.3139 0.036 Uiso 1 1 calc GR . . . .
C47 C 1.3285(6) 0.7247(5) 0.3852(2) 0.0297(14) Uani 1 1 d . . . . .
H47A H 1.2943 0.7953 0.3884 0.045 Uiso 1 1 calc GR . . . .
H47B H 1.4123 0.7479 0.3715 0.045 Uiso 1 1 calc GR . . . .
H47C H 1.3407 0.6908 0.4218 0.045 Uiso 1 1 calc GR . . . .
C48 C 1.2157(6) 0.6826(5) 0.2848(2) 0.0254(13) Uani 1 1 d . . . . .
H48A H 1.1542 0.6234 0.2582 0.038 Uiso 1 1 calc GR . . . .
H48B H 1.3008 0.7037 0.2721 0.038 Uiso 1 1 calc GR . . . .
H48C H 1.1833 0.7544 0.2871 0.038 Uiso 1 1 calc GR . . . .
C49 C 0.7579(5) 0.6378(5) 0.3798(2) 0.0189(12) Uani 1 1 d . . . . .
C50 C 0.7984(6) 0.7594(5) 0.4153(2) 0.0336(16) Uani 1 1 d . . . . .
H50A H 0.8323 0.7459 0.4538 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.7222 0.7920 0.4149 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.8659 0.8163 0.3992 0.050 Uiso 1 1 calc GR . . . .
C51 C 0.6512(6) 0.5485(5) 0.4060(2) 0.0295(15) Uani 1 1 d . . . . .
H51A H 0.6209 0.4741 0.3829 0.044 Uiso 1 1 calc GR . . . .
H51B H 0.5777 0.5838 0.4081 0.044 Uiso 1 1 calc GR . . . .
H51C H 0.6876 0.5314 0.4437 0.044 Uiso 1 1 calc GR . . . .
C52 C 0.6992(6) 0.6603(5) 0.3190(2) 0.0262(14) Uani 1 1 d . . . . .
H52A H 0.7634 0.7210 0.3030 0.039 Uiso 1 1 calc GR . . . .
H52B H 0.6205 0.6885 0.3198 0.039 Uiso 1 1 calc GR . . . .
H52C H 0.6771 0.5857 0.2960 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.2238(5) . ?
Ce1 I2 3.2410(4) . ?
Ce1 C1 2.791(5) . ?
Ce1 C2 2.827(4) . ?
Ce1 C3 2.854(5) . ?
Ce1 C4 2.741(5) . ?
Ce1 C5 2.706(5) . ?
Ce1 C14 2.801(5) . ?
Ce1 C15 2.836(5) . ?
Ce1 C16 2.837(5) . ?
Ce1 C17 2.748(5) . ?
Ce1 C18 2.720(5) . ?
Ce2 I1 3.2157(4) . ?
Ce2 I2 3.2286(5) . ?
Ce2 C27 2.842(5) . ?
Ce2 C28 2.836(5) . ?
Ce2 C29 2.800(5) . ?
Ce2 C30 2.709(5) . ?
Ce2 C31 2.741(5) . ?
Ce2 C40 2.836(5) . ?
Ce2 C41 2.869(5) . ?
Ce2 C42 2.854(4) . ?
Ce2 C43 2.725(5) . ?
Ce2 C44 2.708(5) . ?
C1 C2 1.414(7) . ?
C1 C5 1.415(6) . ?
C1 C6 1.522(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.423(6) . ?
C3 C4 1.414(7) . ?
C3 C10 1.499(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.525(7) . ?
C6 C8 1.525(7) . ?
C6 C9 1.546(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.559(7) . ?
C10 C12 1.528(7) . ?
C10 C13 1.548(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.417(6) . ?
C14 C18 1.411(7) . ?
C14 C19 1.534(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.398(7) . ?
C16 C17 1.424(7) . ?
C16 C23 1.546(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.415(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.530(8) . ?
C19 C21 1.529(7) . ?
C19 C22 1.538(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.528(8) . ?
C23 C25 1.548(7) . ?
C23 C26 1.534(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.402(7) . ?
C27 C31 1.426(7) . ?
C27 C32 1.541(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.427(6) . ?
C29 C30 1.397(8) . ?
C29 C36 1.518(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.428(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.529(7) . ?
C32 C34 1.527(7) . ?
C32 C35 1.517(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.542(8) . ?
C36 C38 1.536(6) . ?
C36 C39 1.540(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.427(7) . ?
C40 C44 1.402(6) . ?
C40 C45 1.514(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.422(6) . ?
C42 C43 1.412(7) . ?
C42 C49 1.528(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.408(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.541(6) . ?
C45 C47 1.536(7) . ?
C45 C48 1.524(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.540(7) . ?
C49 C51 1.525(7) . ?
C49 C52 1.537(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
I1 Ce1 I2 77.963(11) . . ?
C1 Ce1 I1 128.42(11) . . ?
C1 Ce1 I2 90.48(10) . . ?
C1 Ce1 C2 29.14(15) . . ?
C1 Ce1 C3 48.70(15) . . ?
C1 Ce1 C14 132.23(16) . . ?
C1 Ce1 C15 145.56(16) . . ?
C1 Ce1 C16 120.43(16) . . ?
C2 Ce1 I1 99.37(12) . . ?
C2 Ce1 I2 85.61(9) . . ?
C2 Ce1 C3 29.02(13) . . ?
C2 Ce1 C15 172.90(15) . . ?
C2 Ce1 C16 148.85(15) . . ?
C3 Ce1 I1 87.89(11) . . ?
C3 Ce1 I2 109.23(10) . . ?
C4 Ce1 I1 107.49(12) . . ?
C4 Ce1 I2 133.48(10) . . ?
C4 Ce1 C1 49.09(14) . . ?
C4 Ce1 C2 47.92(13) . . ?
C4 Ce1 C3 29.19(14) . . ?
C4 Ce1 C14 97.39(14) . . ?
C4 Ce1 C15 126.03(14) . . ?
C4 Ce1 C16 127.80(15) . . ?
C4 Ce1 C17 99.21(15) . . ?
C5 Ce1 I1 135.98(11) . . ?
C5 Ce1 I2 119.49(9) . . ?
C5 Ce1 C1 29.78(13) . . ?
C5 Ce1 C2 48.25(15) . . ?
C5 Ce1 C3 48.92(16) . . ?
C5 Ce1 C4 30.15(14) . . ?
C5 Ce1 C14 103.54(15) . . ?
C5 Ce1 C15 124.71(15) . . ?
C5 Ce1 C16 110.39(16) . . ?
C5 Ce1 C17 81.50(16) . . ?
C5 Ce1 C18 77.37(15) . . ?
C14 Ce1 I1 89.90(12) . . ?
C14 Ce1 I2 129.09(10) . . ?
C14 Ce1 C2 145.30(14) . . ?
C14 Ce1 C3 119.62(14) . . ?
C14 Ce1 C15 29.11(13) . . ?
C14 Ce1 C16 48.29(14) . . ?
C15 Ce1 I1 85.96(12) . . ?
C15 Ce1 I2 100.17(10) . . ?
C15 Ce1 C3 147.94(13) . . ?
C15 Ce1 C16 28.54(14) . . ?
C16 Ce1 I1 109.70(11) . . ?
C16 Ce1 I2 89.61(10) . . ?
C16 Ce1 C3 156.87(15) . . ?
C17 Ce1 I1 133.75(11) . . ?
C17 Ce1 I2 109.54(10) . . ?
C17 Ce1 C1 97.62(15) . . ?
C17 Ce1 C2 126.25(16) . . ?
C17 Ce1 C3 127.67(15) . . ?
C17 Ce1 C14 49.02(15) . . ?
C17 Ce1 C15 47.95(16) . . ?
C17 Ce1 C16 29.49(14) . . ?
C18 Ce1 I1 118.50(11) . . ?
C18 Ce1 I2 137.57(11) . . ?
C18 Ce1 C1 103.84(15) . . ?
C18 Ce1 C2 124.93(15) . . ?
C18 Ce1 C3 110.14(15) . . ?
C18 Ce1 C4 81.67(15) . . ?
C18 Ce1 C14 29.57(15) . . ?
C18 Ce1 C15 47.98(15) . . ?
C18 Ce1 C16 48.61(14) . . ?
C18 Ce1 C17 29.98(14) . . ?
I1 Ce2 I2 78.259(11) . . ?
C27 Ce2 I1 89.12(10) . . ?
C27 Ce2 I2 110.37(12) . . ?
C27 Ce2 C41 147.65(16) . . ?
C27 Ce2 C42 154.20(15) . . ?
C28 Ce2 I1 98.69(10) . . ?
C28 Ce2 I2 85.95(12) . . ?
C28 Ce2 C27 28.59(14) . . ?
C28 Ce2 C40 145.15(16) . . ?
C28 Ce2 C41 172.58(16) . . ?
C28 Ce2 C42 148.44(13) . . ?
C29 Ce2 I1 127.75(10) . . ?
C29 Ce2 I2 89.26(12) . . ?
C29 Ce2 C27 48.21(14) . . ?
C29 Ce2 C28 29.32(13) . . ?
C29 Ce2 C40 133.37(16) . . ?
C29 Ce2 C41 145.47(14) . . ?
C29 Ce2 C42 119.51(13) . . ?
C30 Ce2 I1 137.72(11) . . ?
C30 Ce2 I2 117.24(13) . . ?
C30 Ce2 C27 48.95(14) . . ?
C30 Ce2 C28 48.37(16) . . ?
C30 Ce2 C29 29.31(16) . . ?
C30 Ce2 C31 30.38(14) . . ?
C30 Ce2 C40 104.78(16) . . ?
C30 Ce2 C41 124.38(16) . . ?
C30 Ce2 C42 108.10(15) . . ?
C30 Ce2 C43 80.01(15) . . ?
C31 Ce2 I1 109.79(10) . . ?
C31 Ce2 I2 133.77(12) . . ?
C31 Ce2 C27 29.53(15) . . ?
C31 Ce2 C28 48.18(17) . . ?
C31 Ce2 C29 48.91(16) . . ?
C31 Ce2 C40 97.12(16) . . ?
C31 Ce2 C41 125.19(16) . . ?
C31 Ce2 C42 124.79(15) . . ?
C40 Ce2 I1 90.04(10) . . ?
C40 Ce2 I2 128.89(10) . . ?
C40 Ce2 C27 119.09(15) . . ?
C40 Ce2 C41 28.97(14) . . ?
C40 Ce2 C42 48.26(14) . . ?
C41 Ce2 I1 86.76(9) . . ?
C41 Ce2 I2 100.15(11) . . ?
C42 Ce2 I1 111.10(9) . . ?
C42 Ce2 I2 89.99(11) . . ?
C42 Ce2 C41 28.78(12) . . ?
C43 Ce2 I1 134.22(10) . . ?
C43 Ce2 I2 110.27(11) . . ?
C43 Ce2 C27 125.14(15) . . ?
C43 Ce2 C28 126.18(14) . . ?
C43 Ce2 C29 97.81(14) . . ?
C43 Ce2 C31 96.10(15) . . ?
C43 Ce2 C40 48.66(14) . . ?
C43 Ce2 C41 47.74(14) . . ?
C43 Ce2 C42 29.20(14) . . ?
C44 Ce2 I1 117.98(10) . . ?
C44 Ce2 I2 138.12(10) . . ?
C44 Ce2 C27 108.29(16) . . ?
C44 Ce2 C28 124.84(16) . . ?
C44 Ce2 C29 105.06(15) . . ?
C44 Ce2 C30 78.00(16) . . ?
C44 Ce2 C31 79.86(15) . . ?
C44 Ce2 C40 29.18(13) . . ?
C44 Ce2 C41 47.75(15) . . ?
C44 Ce2 C42 48.57(15) . . ?
C44 Ce2 C43 30.04(14) . . ?
Ce2 I1 Ce1 102.218(12) . . ?
Ce2 I2 Ce1 101.560(12) . . ?
C2 C1 Ce1 76.8(3) . . ?
C2 C1 C5 106.3(4) . . ?
C2 C1 C6 127.7(4) . . ?
C5 C1 Ce1 71.8(3) . . ?
C5 C1 C6 125.8(5) . . ?
C6 C1 Ce1 120.8(3) . . ?
Ce1 C2 H2 116.4 . . ?
C1 C2 Ce1 74.0(3) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 C3 110.3(4) . . ?
C3 C2 Ce1 76.5(3) . . ?
C3 C2 H2 124.9 . . ?
C2 C3 Ce1 74.4(3) . . ?
C2 C3 C10 126.2(5) . . ?
C4 C3 Ce1 71.0(3) . . ?
C4 C3 C2 105.8(5) . . ?
C4 C3 C10 126.0(4) . . ?
C10 C3 Ce1 132.1(3) . . ?
Ce1 C4 H4 113.3 . . ?
C3 C4 Ce1 79.8(3) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 109.1(4) . . ?
C5 C4 Ce1 73.6(3) . . ?
C5 C4 H4 125.5 . . ?
Ce1 C5 H5 112.0 . . ?
C1 C5 Ce1 78.4(3) . . ?
C1 C5 C4 108.5(5) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Ce1 76.3(3) . . ?
C4 C5 H5 125.8 . . ?
C1 C6 C7 108.0(4) . . ?
C1 C6 C8 111.1(4) . . ?
C1 C6 C9 110.5(5) . . ?
C7 C6 C9 108.7(4) . . ?
C8 C6 C7 109.8(5) . . ?
C8 C6 C9 108.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 107.5(5) . . ?
C3 C10 C12 112.8(4) . . ?
C3 C10 C13 112.8(4) . . ?
C12 C10 C11 108.3(4) . . ?
C12 C10 C13 108.3(5) . . ?
C13 C10 C11 107.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Ce1 76.8(3) . . ?
C15 C14 C19 127.5(5) . . ?
C18 C14 Ce1 72.0(3) . . ?
C18 C14 C15 106.2(4) . . ?
C18 C14 C19 125.8(5) . . ?
C19 C14 Ce1 122.4(3) . . ?
Ce1 C15 H15 117.0 . . ?
C14 C15 Ce1 74.1(3) . . ?
C14 C15 H15 125.0 . . ?
C16 C15 Ce1 75.8(3) . . ?
C16 C15 C14 110.0(5) . . ?
C16 C15 H15 125.0 . . ?
C15 C16 Ce1 75.7(3) . . ?
C15 C16 C17 107.1(5) . . ?
C15 C16 C23 125.9(5) . . ?
C17 C16 Ce1 71.8(3) . . ?
C17 C16 C23 124.7(5) . . ?
C23 C16 Ce1 131.3(3) . . ?
Ce1 C17 H17 113.5 . . ?
C16 C17 Ce1 78.7(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 Ce1 73.9(3) . . ?
C18 C17 C16 107.5(5) . . ?
C18 C17 H17 126.2 . . ?
Ce1 C18 H18 112.4 . . ?
C14 C18 Ce1 78.4(3) . . ?
C14 C18 C17 109.1(5) . . ?
C14 C18 H18 125.4 . . ?
C17 C18 Ce1 76.1(3) . . ?
C17 C18 H18 125.4 . . ?
C14 C19 C22 108.5(5) . . ?
C20 C19 C14 111.1(4) . . ?
C20 C19 C22 108.5(4) . . ?
C21 C19 C14 111.0(4) . . ?
C21 C19 C20 109.2(5) . . ?
C21 C19 C22 108.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C25 111.7(4) . . ?
C24 C23 C16 110.4(5) . . ?
C24 C23 C25 109.9(5) . . ?
C24 C23 C26 109.9(4) . . ?
C26 C23 C16 106.4(4) . . ?
C26 C23 C25 108.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ce2 75.4(3) . . ?
C28 C27 C31 107.3(5) . . ?
C28 C27 C32 126.4(5) . . ?
C31 C27 Ce2 71.3(3) . . ?
C31 C27 C32 124.7(5) . . ?
C32 C27 Ce2 130.0(3) . . ?
Ce2 C28 H28 116.6 . . ?
C27 C28 Ce2 76.0(3) . . ?
C27 C28 H28 125.4 . . ?
C27 C28 C29 109.1(5) . . ?
C29 C28 Ce2 73.9(3) . . ?
C29 C28 H28 125.4 . . ?
C28 C29 Ce2 76.7(3) . . ?
C28 C29 C36 127.5(5) . . ?
C30 C29 Ce2 71.7(3) . . ?
C30 C29 C28 107.3(5) . . ?
C30 C29 C36 124.7(5) . . ?
C36 C29 Ce2 123.6(3) . . ?
Ce2 C30 H30 111.8 . . ?
C29 C30 Ce2 79.0(3) . . ?
C29 C30 H30 125.7 . . ?
C29 C30 C31 108.6(5) . . ?
C31 C30 Ce2 76.0(3) . . ?
C31 C30 H30 125.7 . . ?
Ce2 C31 H31 113.5 . . ?
C27 C31 Ce2 79.2(3) . . ?
C27 C31 C30 107.6(5) . . ?
C27 C31 H31 126.2 . . ?
C30 C31 Ce2 73.6(3) . . ?
C30 C31 H31 126.2 . . ?
C33 C32 C27 106.6(4) . . ?
C34 C32 C27 112.5(4) . . ?
C34 C32 C33 108.2(5) . . ?
C35 C32 C27 111.0(5) . . ?
C35 C32 C33 108.6(5) . . ?
C35 C32 C34 109.7(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C37 111.9(4) . . ?
C29 C36 C38 111.6(4) . . ?
C29 C36 C39 107.9(5) . . ?
C38 C36 C37 108.8(5) . . ?
C38 C36 C39 107.9(4) . . ?
C39 C36 C37 108.7(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 Ce2 76.8(3) . . ?
C41 C40 C45 126.9(4) . . ?
C44 C40 Ce2 70.3(3) . . ?
C44 C40 C41 106.2(4) . . ?
C44 C40 C45 126.6(5) . . ?
C45 C40 Ce2 122.9(3) . . ?
Ce2 C41 H41 117.3 . . ?
C40 C41 Ce2 74.3(3) . . ?
C40 C41 H41 125.3 . . ?
C42 C41 Ce2 75.0(3) . . ?
C42 C41 C40 109.4(4) . . ?
C42 C41 H41 125.3 . . ?
C41 C42 Ce2 76.2(3) . . ?
C41 C42 C49 126.1(4) . . ?
C43 C42 Ce2 70.3(3) . . ?
C43 C42 C41 106.3(4) . . ?
C43 C42 C49 125.9(4) . . ?
C49 C42 Ce2 129.9(3) . . ?
Ce2 C43 H43 111.9 . . ?
C42 C43 Ce2 80.5(3) . . ?
C42 C43 H43 125.7 . . ?
C44 C43 Ce2 74.3(3) . . ?
C44 C43 C42 108.7(4) . . ?
C44 C43 H43 125.7 . . ?
Ce2 C44 H44 111.0 . . ?
C40 C44 Ce2 80.5(3) . . ?
C40 C44 C43 109.4(5) . . ?
C40 C44 H44 125.3 . . ?
C43 C44 Ce2 75.6(3) . . ?
C43 C44 H44 125.3 . . ?
C40 C45 C46 110.1(4) . . ?
C40 C45 C47 107.9(4) . . ?
C40 C45 C48 112.0(5) . . ?
C47 C45 C46 108.9(5) . . ?
C48 C45 C46 109.0(4) . . ?
C48 C45 C47 108.8(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 C50 106.6(4) . . ?
C42 C49 C52 111.6(4) . . ?
C51 C49 C42 112.4(4) . . ?
C51 C49 C50 108.7(4) . . ?
C51 C49 C52 108.7(5) . . ?
C52 C49 C50 108.8(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 C1 C2 C3 68.7(3) . . . . ?
Ce1 C1 C5 C4 -71.1(3) . . . . ?
Ce1 C1 C6 C7 -150.4(3) . . . . ?
Ce1 C1 C6 C8 -30.0(6) . . . . ?
Ce1 C1 C6 C9 90.8(4) . . . . ?
Ce1 C2 C3 C4 64.5(3) . . . . ?
Ce1 C2 C3 C10 -131.2(5) . . . . ?
Ce1 C3 C4 C5 68.5(3) . . . . ?
Ce1 C3 C10 C11 166.4(3) . . . . ?
Ce1 C3 C10 C12 -74.3(5) . . . . ?
Ce1 C3 C10 C13 48.7(6) . . . . ?
Ce1 C4 C5 C1 72.6(3) . . . . ?
Ce1 C14 C15 C16 67.9(4) . . . . ?
Ce1 C14 C18 C17 -70.7(3) . . . . ?
Ce1 C14 C19 C20 90.6(5) . . . . ?
Ce1 C14 C19 C21 -31.1(6) . . . . ?
Ce1 C14 C19 C22 -150.1(3) . . . . ?
Ce1 C15 C16 C17 65.4(3) . . . . ?
Ce1 C15 C16 C23 -131.1(5) . . . . ?
Ce1 C16 C17 C18 69.0(3) . . . . ?
Ce1 C16 C23 C24 -72.0(6) . . . . ?
Ce1 C16 C23 C25 50.6(7) . . . . ?
Ce1 C16 C23 C26 168.7(4) . . . . ?
Ce1 C17 C18 C14 72.2(4) . . . . ?
Ce2 C27 C28 C29 -67.1(3) . . . . ?
Ce2 C27 C31 C30 68.7(3) . . . . ?
Ce2 C27 C32 C33 166.0(4) . . . . ?
Ce2 C27 C32 C34 47.5(7) . . . . ?
Ce2 C27 C32 C35 -75.9(6) . . . . ?
Ce2 C28 C29 C30 -65.7(3) . . . . ?
Ce2 C28 C29 C36 122.3(5) . . . . ?
Ce2 C29 C30 C31 -71.0(3) . . . . ?
Ce2 C29 C36 C37 90.2(5) . . . . ?
Ce2 C29 C36 C38 -31.9(6) . . . . ?
Ce2 C29 C36 C39 -150.3(4) . . . . ?
Ce2 C30 C31 C27 -72.6(3) . . . . ?
Ce2 C40 C41 C42 67.4(3) . . . . ?
Ce2 C40 C44 C43 -71.0(4) . . . . ?
Ce2 C40 C45 C46 -32.4(6) . . . . ?
Ce2 C40 C45 C47 -151.1(4) . . . . ?
Ce2 C40 C45 C48 89.1(4) . . . . ?
Ce2 C41 C42 C43 64.4(3) . . . . ?
Ce2 C41 C42 C49 -129.7(5) . . . . ?
Ce2 C42 C43 C44 69.8(3) . . . . ?
Ce2 C42 C49 C50 169.4(3) . . . . ?
Ce2 C42 C49 C51 50.4(6) . . . . ?
Ce2 C42 C49 C52 -72.0(5) . . . . ?
Ce2 C43 C44 C40 74.3(4) . . . . ?
C1 C2 C3 Ce1 -67.1(3) . . . . ?
C1 C2 C3 C4 -2.5(6) . . . . ?
C1 C2 C3 C10 161.7(5) . . . . ?
C2 C1 C5 Ce1 69.7(3) . . . . ?
C2 C1 C5 C4 -1.4(5) . . . . ?
C2 C1 C6 C7 112.5(6) . . . . ?
C2 C1 C6 C8 -127.2(5) . . . . ?
C2 C1 C6 C9 -6.3(7) . . . . ?
C2 C3 C4 Ce1 -66.9(3) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C10 C11 -91.3(6) . . . . ?
C2 C3 C10 C12 28.0(7) . . . . ?
C2 C3 C10 C13 151.0(5) . . . . ?
C3 C4 C5 Ce1 -72.7(4) . . . . ?
C3 C4 C5 C1 -0.2(6) . . . . ?
C4 C3 C10 C11 69.9(6) . . . . ?
C4 C3 C10 C12 -170.8(5) . . . . ?
C4 C3 C10 C13 -47.8(7) . . . . ?
C5 C1 C2 Ce1 -66.2(3) . . . . ?
C5 C1 C2 C3 2.4(6) . . . . ?
C5 C1 C6 C7 -61.5(6) . . . . ?
C5 C1 C6 C8 58.9(7) . . . . ?
C5 C1 C6 C9 179.7(4) . . . . ?
C6 C1 C2 Ce1 118.9(5) . . . . ?
C6 C1 C2 C3 -172.5(5) . . . . ?
C6 C1 C5 Ce1 -115.3(5) . . . . ?
C6 C1 C5 C4 173.6(5) . . . . ?
C10 C3 C4 Ce1 128.8(5) . . . . ?
C10 C3 C4 C5 -162.7(5) . . . . ?
C14 C15 C16 Ce1 -66.8(4) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C14 C15 C16 C23 162.1(5) . . . . ?
C15 C14 C18 Ce1 69.9(3) . . . . ?
C15 C14 C18 C17 -0.8(6) . . . . ?
C15 C14 C19 C20 -7.8(7) . . . . ?
C15 C14 C19 C21 -129.5(5) . . . . ?
C15 C14 C19 C22 111.5(6) . . . . ?
C15 C16 C17 Ce1 -68.0(4) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C15 C16 C23 C24 31.3(7) . . . . ?
C15 C16 C23 C25 153.9(5) . . . . ?
C15 C16 C23 C26 -87.9(7) . . . . ?
C16 C17 C18 Ce1 -72.3(4) . . . . ?
C16 C17 C18 C14 -0.1(6) . . . . ?
C17 C16 C23 C24 -167.9(5) . . . . ?
C17 C16 C23 C25 -45.3(7) . . . . ?
C17 C16 C23 C26 72.8(6) . . . . ?
C18 C14 C15 Ce1 -66.6(3) . . . . ?
C18 C14 C15 C16 1.4(6) . . . . ?
C18 C14 C19 C20 -179.0(5) . . . . ?
C18 C14 C19 C21 59.3(7) . . . . ?
C18 C14 C19 C22 -59.7(6) . . . . ?
C19 C14 C15 Ce1 120.9(5) . . . . ?
C19 C14 C15 C16 -171.2(5) . . . . ?
C19 C14 C18 Ce1 -117.4(5) . . . . ?
C19 C14 C18 C17 172.0(4) . . . . ?
C23 C16 C17 Ce1 128.2(4) . . . . ?
C23 C16 C17 C18 -162.9(4) . . . . ?
C27 C28 C29 Ce2 68.5(3) . . . . ?
C27 C28 C29 C30 2.7(6) . . . . ?
C27 C28 C29 C36 -169.2(5) . . . . ?
C28 C27 C31 Ce2 -67.5(3) . . . . ?
C28 C27 C31 C30 1.3(6) . . . . ?
C28 C27 C32 C33 -91.8(7) . . . . ?
C28 C27 C32 C34 149.7(5) . . . . ?
C28 C27 C32 C35 26.3(7) . . . . ?
C28 C29 C30 Ce2 69.1(3) . . . . ?
C28 C29 C30 C31 -1.9(6) . . . . ?
C28 C29 C36 C37 -9.1(7) . . . . ?
C28 C29 C36 C38 -131.2(5) . . . . ?
C28 C29 C36 C39 110.4(6) . . . . ?
C29 C30 C31 Ce2 73.0(4) . . . . ?
C29 C30 C31 C27 0.4(6) . . . . ?
C30 C29 C36 C37 -179.8(5) . . . . ?
C30 C29 C36 C38 58.1(7) . . . . ?
C30 C29 C36 C39 -60.2(6) . . . . ?
C31 C27 C28 Ce2 64.7(3) . . . . ?
C31 C27 C28 C29 -2.5(5) . . . . ?
C31 C27 C32 C33 71.8(7) . . . . ?
C31 C27 C32 C34 -46.6(7) . . . . ?
C31 C27 C32 C35 -170.0(5) . . . . ?
C32 C27 C28 Ce2 -129.4(5) . . . . ?
C32 C27 C28 C29 163.5(5) . . . . ?
C32 C27 C31 Ce2 126.3(5) . . . . ?
C32 C27 C31 C30 -165.0(4) . . . . ?
C36 C29 C30 Ce2 -118.6(5) . . . . ?
C36 C29 C30 C31 170.3(4) . . . . ?
C40 C41 C42 Ce2 -66.9(3) . . . . ?
C40 C41 C42 C43 -2.6(6) . . . . ?
C40 C41 C42 C49 163.4(5) . . . . ?
C41 C40 C44 Ce2 69.1(3) . . . . ?
C41 C40 C44 C43 -1.9(6) . . . . ?
C41 C40 C45 C46 -130.7(5) . . . . ?
C41 C40 C45 C47 110.6(6) . . . . ?
C41 C40 C45 C48 -9.2(7) . . . . ?
C41 C42 C43 Ce2 -68.4(3) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C41 C42 C49 C50 -87.5(6) . . . . ?
C41 C42 C49 C51 153.5(5) . . . . ?
C41 C42 C49 C52 31.1(7) . . . . ?
C42 C43 C44 Ce2 -73.9(4) . . . . ?
C42 C43 C44 C40 0.3(6) . . . . ?
C43 C42 C49 C50 75.8(6) . . . . ?
C43 C42 C49 C51 -43.3(7) . . . . ?
C43 C42 C49 C52 -165.6(5) . . . . ?
C44 C40 C41 Ce2 -64.7(3) . . . . ?
C44 C40 C41 C42 2.7(6) . . . . ?
C44 C40 C45 C46 56.5(7) . . . . ?
C44 C40 C45 C47 -62.2(6) . . . . ?
C44 C40 C45 C48 178.0(5) . . . . ?
C45 C40 C41 Ce2 121.4(5) . . . . ?
C45 C40 C41 C42 -171.2(5) . . . . ?
C45 C40 C44 Ce2 -116.9(5) . . . . ?
C45 C40 C44 C43 172.1(5) . . . . ?
C49 C42 C43 Ce2 125.6(5) . . . . ?
C49 C42 C43 C44 -164.6(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8 1 30 0.1627 -8.0158 0.9987 30.0742 0.1368 0.6292 0.7498
8 5 -27 0.1459 8.0150 5.0145 -27.0684 -0.1934 -0.8854 -0.4426
6 12 -15 0.2091 6.0103 12.0289 -15.0408 -0.2374 -0.9980 0.1151
-1 15 10 0.2843 -1.0041 15.0326 10.0209 -0.1076 -0.5758 0.8292
2 -14 -16 0.3607 2.0055 -14.0298 -16.0355 0.1165 0.4033 -0.9271
-6 -12 15 0.2174 -6.0103 -12.0289 15.0408 0.2374 0.9980 -0.1151
1 1 32 0.1557 1.0072 1.0002 32.0722 -0.4852 0.4462 0.7369
-1 -1 -32 0.1835 -1.0072 -1.0002 -32.0722 0.4852 -0.4462 -0.7369
-9 13 -10 0.2858 -9.0269 13.0281 -10.0185 0.6881 -0.6080 0.3599
9 -13 13 0.2940 9.0273 -13.0283 13.0253 -0.7271 0.6568 -0.2940
8 -14 -10 0.3652 8.0215 -14.0291 -10.0263 -0.3589 0.3572 -0.8332
-14 8 7 0.2401 -14.0358 8.0148 7.0249 0.8128 0.0427 0.5639
-9 -3 -20 0.2061 -9.0251 -3.0070 -20.0385 0.8648 0.0426 -0.5031
-7 -5 -22 0.2228 -7.0199 -5.0109 -22.0442 0.7642 0.0638 -0.6401
11 1 15 0.1192 11.0298 1.0032 15.0259 -0.9264 -0.0702 0.3003
14 -5 2 0.2143 14.0366 -5.0087 1.9951 -0.9386 -0.0487 -0.2455
12 2 -20 0.1408 12.0268 2.0081 -20.0549 -0.5405 -0.7148 -0.4347
-12 -4 17 0.1556 -12.0268 -4.0123 17.0484 0.5854 0.7676 0.2884
-8 -11 -1 0.2500 -8.0180 -11.0260 -0.9944 0.5749 0.7346 -0.4138
-5 -4 31 0.1391 -5.0070 -4.0120 31.0752 -0.0603 0.8278 0.5517
6 0 -32 0.1732 6.0102 0.0033 -32.0775 0.0187 -0.6647 -0.7409
4 -14 16 0.2747 4.0154 -14.0316 16.0360 -0.4321 0.8763 -0.2368
0 -4 32 0.1611 0.0057 -4.0112 32.0738 -0.4044 0.7243 0.5421
-5 15 -12 0.2864 -5.0175 15.0334 -12.0263 0.4434 -0.8381 0.3711
-4 6 31 0.2151 -4.0066 6.0105 31.0727 -0.1557 0.2955 0.9475
-12 -2 20 0.1430 -12.0268 -2.0081 20.0549 0.5405 0.7148 0.4347
-10 6 27 0.2157 -10.0223 6.0097 27.0680 0.2937 0.3742 0.8975

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1056163'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm36
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 15s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   DPM
_manchester_internal_coll_date   28/03/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 29/03/2014
_manchester_internal_solution_user FO
_manchester_internal_solution_date 29/03/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/04/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H45 Ce I2 O2 Si3'
_chemical_formula_sum            'C22 H45 Ce I2 O2 Si3'
_chemical_formula_weight         819.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H45 O2 Si3 Ce I2'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8979(7)
_cell_length_b                   14.6707(7)
_cell_length_c                   37.397(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6527.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2433
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      26.9510
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.2711
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.1044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13441
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554   19.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554 -178.0000   60.0000 29
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0336632000
_diffrn_orient_matrix_UB_12      -0.0134372000
_diffrn_orient_matrix_UB_13      0.0147383000
_diffrn_orient_matrix_UB_21      0.0074131000
_diffrn_orient_matrix_UB_22      -0.0463994000
_diffrn_orient_matrix_UB_23      -0.0048018000
_diffrn_orient_matrix_UB_31      0.0486109000
_diffrn_orient_matrix_UB_32      -0.0022130000
_diffrn_orient_matrix_UB_33      0.0109369000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3995
_reflns_number_total             5937
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)'
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.073
_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)+(0.0123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.93700(4) 0.30288(3) 0.11998(2) 0.02322(12) Uani 1 1 d . . . . .
I1 I 0.74468(5) 0.32887(3) 0.17439(2) 0.03323(16) Uani 1 1 d . . . . .
I2 I 0.93476(6) 0.16758(3) 0.05559(2) 0.03956(18) Uani 1 1 d . . . . .
Si1 Si 0.9565(2) 0.57048(14) 0.15408(5) 0.0269(6) Uani 1 1 d . . . . .
Si2 Si 1.1283(2) 0.38138(15) 0.20824(5) 0.0301(6) Uani 1 1 d . . . . .
Si3 Si 1.2210(2) 0.35719(14) 0.05637(5) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.7984(5) 0.3770(3) 0.07923(13) 0.0336(15) Uani 1 1 d . . . . .
O2 O 1.0007(5) 0.1651(3) 0.15395(12) 0.0352(15) Uani 1 1 d . . . . .
C1 C 1.0370(7) 0.4672(4) 0.13986(17) 0.0216(19) Uani 1 1 d . . . . .
C2 C 1.0984(7) 0.3980(5) 0.15871(17) 0.027(2) Uani 1 1 d . . . . .
C3 C 1.1592(7) 0.3461(5) 0.13269(16) 0.025(2) Uani 1 1 d . . . . .
H3 H 1.2062 0.2956 0.1380 0.030 Uiso 1 1 calc R . . . .
C4 C 1.1392(7) 0.3808(4) 0.09792(17) 0.024(2) Uani 1 1 d . . . . .
C5 C 1.0638(7) 0.4534(4) 0.10312(16) 0.0219(19) Uani 1 1 d . . . . .
H5 H 1.0340 0.4892 0.0842 0.026 Uiso 1 1 calc R . . . .
C6 C 1.0562(8) 0.6688(5) 0.1517(2) 0.049(3) Uani 1 1 d . . . . .
H6A H 1.1205 0.6572 0.1675 0.073 Uiso 1 1 calc GR . . . .
H6B H 1.0177 0.7245 0.1594 0.073 Uiso 1 1 calc GR . . . .
H6C H 1.0826 0.6762 0.1271 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.8958(7) 0.5683(5) 0.19997(17) 0.037(2) Uani 1 1 d . . . . .
H7A H 0.8416 0.5182 0.2018 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.8576 0.6262 0.2048 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.9561 0.5593 0.2175 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.8418(8) 0.5894(5) 0.12105(19) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.8742 0.5967 0.0971 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.7999 0.6446 0.1275 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.7908 0.5369 0.1212 0.065 Uiso 1 1 calc GR . . . .
C9 C 1.1888(8) 0.4899(5) 0.22622(18) 0.044(2) Uani 1 1 d . . . . .
H9A H 1.2551 0.5069 0.2122 0.066 Uiso 1 1 calc GR . . . .
H9B H 1.2105 0.4812 0.2513 0.066 Uiso 1 1 calc GR . . . .
H9C H 1.1324 0.5385 0.2246 0.066 Uiso 1 1 calc GR . . . .
C10 C 1.0053(7) 0.3478(5) 0.23628(17) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.9483 0.3959 0.2353 0.057 Uiso 1 1 calc GR . . . .
H10B H 1.0298 0.3391 0.2611 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.9734 0.2908 0.2271 0.057 Uiso 1 1 calc GR . . . .
C11 C 1.2357(8) 0.2906(5) 0.21303(19) 0.050(3) Uani 1 1 d . . . . .
H11A H 1.2050 0.2327 0.2043 0.075 Uiso 1 1 calc GR . . . .
H11B H 1.2562 0.2842 0.2383 0.075 Uiso 1 1 calc GR . . . .
H11C H 1.3025 0.3068 0.1991 0.075 Uiso 1 1 calc GR . . . .
C12 C 1.3466(7) 0.4343(5) 0.05767(19) 0.042(2) Uani 1 1 d . . . . .
H12A H 1.3842 0.4336 0.0343 0.063 Uiso 1 1 calc GR . . . .
H12B H 1.3990 0.4132 0.0761 0.063 Uiso 1 1 calc GR . . . .
H12C H 1.3224 0.4966 0.0632 0.063 Uiso 1 1 calc GR . . . .
C13 C 1.2720(8) 0.2373(5) 0.05539(19) 0.047(3) Uani 1 1 d . . . . .
H13A H 1.3245 0.2294 0.0354 0.070 Uiso 1 1 calc GR . . . .
H13B H 1.2080 0.1960 0.0523 0.070 Uiso 1 1 calc GR . . . .
H13C H 1.3104 0.2232 0.0779 0.070 Uiso 1 1 calc GR . . . .
C14 C 1.1342(7) 0.3831(5) 0.01563(17) 0.035(2) Uani 1 1 d . . . . .
H14A H 1.1042 0.4452 0.0174 0.053 Uiso 1 1 calc GR . . . .
H14B H 1.0720 0.3396 0.0140 0.053 Uiso 1 1 calc GR . . . .
H14C H 1.1813 0.3782 -0.0058 0.053 Uiso 1 1 calc GR . . . .
C15 C 0.8217(8) 0.4216(5) 0.04506(18) 0.042(3) Uani 1 1 d . . . . .
H15A H 0.8801 0.3878 0.0316 0.050 Uiso 1 1 calc R . . . .
H15B H 0.8479 0.4849 0.0489 0.050 Uiso 1 1 calc R . . . .
C16 C 0.7108(9) 0.4208(6) 0.0249(2) 0.061(3) Uani 1 1 d . . . . .
H16A H 0.6678 0.4774 0.0294 0.074 Uiso 1 1 calc R . . . .
H16B H 0.7235 0.4145 -0.0012 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6525(9) 0.3423(6) 0.0389(2) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.6782 0.2856 0.0271 0.082 Uiso 1 1 calc R . . . .
H17B H 0.5702 0.3484 0.0357 0.082 Uiso 1 1 calc R . . . .
C18 C 0.6835(8) 0.3430(6) 0.0776(2) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.6323 0.3833 0.0912 0.060 Uiso 1 1 calc R . . . .
H18B H 0.6789 0.2808 0.0877 0.060 Uiso 1 1 calc R . . . .
C19 C 0.9348(9) 0.1124(5) 0.1796(2) 0.056(3) Uani 1 1 d . . . . .
H19A H 0.8599 0.0979 0.1695 0.067 Uiso 1 1 calc R . . . .
H19B H 0.9243 0.1474 0.2020 0.067 Uiso 1 1 calc R . . . .
C20 C 0.9986(8) 0.0276(5) 0.1867(2) 0.049(3) Uani 1 1 d . . . . .
H20A H 0.9474 -0.0243 0.1913 0.059 Uiso 1 1 calc R . . . .
H20B H 1.0496 0.0351 0.2074 0.059 Uiso 1 1 calc R . . . .
C21 C 1.0643(8) 0.0135(5) 0.1524(2) 0.049(3) Uani 1 1 d . . . . .
H21A H 1.1318 -0.0246 0.1565 0.059 Uiso 1 1 calc R . . . .
H21B H 1.0172 -0.0153 0.1337 0.059 Uiso 1 1 calc R . . . .
C22 C 1.0958(8) 0.1085(5) 0.14238(19) 0.041(2) Uani 1 1 d . . . . .
H22A H 1.1658 0.1272 0.1547 0.049 Uiso 1 1 calc R . . . .
H22B H 1.1072 0.1136 0.1162 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.0859(7) . ?
Ce1 I2 3.1209(6) . ?
Ce1 O1 2.495(5) . ?
Ce1 O2 2.505(5) . ?
Ce1 C1 2.790(7) . ?
Ce1 C2 2.781(7) . ?
Ce1 C3 2.760(8) . ?
Ce1 C4 2.789(8) . ?
Ce1 C5 2.747(7) . ?
Si1 C1 1.870(7) . ?
Si1 C6 1.870(7) . ?
Si1 C7 1.862(7) . ?
Si1 C8 1.862(8) . ?
Si2 C2 1.902(7) . ?
Si2 C9 1.873(7) . ?
Si2 C10 1.865(8) . ?
Si2 C11 1.855(8) . ?
Si3 C4 1.866(7) . ?
Si3 C12 1.875(8) . ?
Si3 C13 1.861(7) . ?
Si3 C14 1.879(7) . ?
O1 C15 1.463(7) . ?
O1 C18 1.457(10) . ?
O2 C19 1.459(8) . ?
O2 C22 1.469(9) . ?
C1 C2 1.436(9) . ?
C1 C5 1.425(8) . ?
C2 C3 1.432(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(8) . ?
C4 C5 1.405(9) . ?
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 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.443(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.482(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.515(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.491(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
I1 Ce1 I2 125.53(2) . . ?
O1 Ce1 I1 81.88(13) . . ?
O1 Ce1 I2 78.48(11) . . ?
O1 Ce1 O2 149.48(18) . . ?
O1 Ce1 C1 93.91(19) . . ?
O1 Ce1 C2 123.78(19) . . ?
O1 Ce1 C3 129.68(19) . . ?
O1 Ce1 C4 102.18(19) . . ?
O1 Ce1 C5 82.7(2) . . ?
O2 Ce1 I1 89.39(13) . . ?
O2 Ce1 I2 83.15(11) . . ?
O2 Ce1 C1 115.67(19) . . ?
O2 Ce1 C2 86.09(19) . . ?
O2 Ce1 C3 78.9(2) . . ?
O2 Ce1 C4 102.7(2) . . ?
O2 Ce1 C5 126.8(2) . . ?
C1 Ce1 I1 91.94(15) . . ?
C1 Ce1 I2 139.38(14) . . ?
C2 Ce1 I1 96.12(16) . . ?
C2 Ce1 I2 136.63(16) . . ?
C2 Ce1 C1 29.87(19) . . ?
C2 Ce1 C4 49.6(2) . . ?
C3 Ce1 I1 124.63(13) . . ?
C3 Ce1 I2 106.69(13) . . ?
C3 Ce1 C1 49.2(2) . . ?
C3 Ce1 C2 29.94(19) . . ?
C3 Ce1 C4 29.59(17) . . ?
C4 Ce1 I1 141.64(13) . . ?
C4 Ce1 I2 92.29(13) . . ?
C4 Ce1 C1 49.9(2) . . ?
C5 Ce1 I1 117.34(14) . . ?
C5 Ce1 I2 109.80(13) . . ?
C5 Ce1 C1 29.81(17) . . ?
C5 Ce1 C2 48.5(2) . . ?
C5 Ce1 C3 47.8(2) . . ?
C5 Ce1 C4 29.39(19) . . ?
C1 Si1 C6 106.7(4) . . ?
C7 Si1 C1 116.6(3) . . ?
C7 Si1 C6 107.6(3) . . ?
C8 Si1 C1 107.9(3) . . ?
C8 Si1 C6 108.6(4) . . ?
C8 Si1 C7 109.2(4) . . ?
C9 Si2 C2 108.2(3) . . ?
C10 Si2 C2 115.8(4) . . ?
C10 Si2 C9 108.9(3) . . ?
C11 Si2 C2 108.4(3) . . ?
C11 Si2 C9 108.1(4) . . ?
C11 Si2 C10 107.2(4) . . ?
C4 Si3 C12 106.4(3) . . ?
C4 Si3 C14 110.5(4) . . ?
C12 Si3 C14 109.7(3) . . ?
C13 Si3 C4 111.2(3) . . ?
C13 Si3 C12 108.1(4) . . ?
C13 Si3 C14 110.8(3) . . ?
C15 O1 Ce1 127.1(5) . . ?
C18 O1 Ce1 119.8(5) . . ?
C18 O1 C15 107.2(6) . . ?
C19 O2 Ce1 126.7(5) . . ?
C19 O2 C22 107.9(6) . . ?
C22 O2 Ce1 122.7(4) . . ?
Si1 C1 Ce1 123.9(4) . . ?
C2 C1 Ce1 74.7(4) . . ?
C2 C1 Si1 133.9(5) . . ?
C5 C1 Ce1 73.4(4) . . ?
C5 C1 Si1 120.3(5) . . ?
C5 C1 C2 105.0(6) . . ?
Si2 C2 Ce1 124.9(3) . . ?
C1 C2 Ce1 75.4(4) . . ?
C1 C2 Si2 131.6(5) . . ?
C3 C2 Ce1 74.2(4) . . ?
C3 C2 Si2 119.9(6) . . ?
C3 C2 C1 107.4(6) . . ?
Ce1 C3 H3 114.9 . . ?
C2 C3 Ce1 75.8(5) . . ?
C2 C3 H3 124.8 . . ?
C4 C3 Ce1 76.3(5) . . ?
C4 C3 C2 110.3(7) . . ?
C4 C3 H3 124.8 . . ?
Si3 C4 Ce1 128.3(3) . . ?
C3 C4 Ce1 74.1(4) . . ?
C3 C4 Si3 127.6(6) . . ?
C5 C4 Ce1 73.7(4) . . ?
C5 C4 Si3 126.1(5) . . ?
C5 C4 C3 104.6(6) . . ?
Ce1 C5 H5 114.2 . . ?
C1 C5 Ce1 76.7(4) . . ?
C1 C5 H5 123.7 . . ?
C4 C5 Ce1 76.9(4) . . ?
C4 C5 C1 112.6(6) . . ?
C4 C5 H5 123.7 . . ?
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 H15A 110.7 . . ?
O1 C15 H15B 110.7 . . ?
O1 C15 C16 105.4(7) . . ?
H15A C15 H15B 108.8 . . ?
C16 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 C15 104.0(7) . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
C16 C17 C18 103.2(8) . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
O1 C18 C17 105.9(7) . . ?
O1 C18 H18A 110.6 . . ?
O1 C18 H18B 110.6 . . ?
C17 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
O2 C19 H19A 110.4 . . ?
O2 C19 H19B 110.4 . . ?
O2 C19 C20 106.7(7) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C19 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C19 C20 C21 103.1(7) . . ?
H20A C20 H20B 109.1 . . ?
C21 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C20 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C22 C21 C20 102.4(6) . . ?
C22 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
O2 C22 C21 105.1(7) . . ?
O2 C22 H22A 110.7 . . ?
O2 C22 H22B 110.7 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C15 C16 158.1(5) . . . . ?
Ce1 O1 C18 C17 -137.6(5) . . . . ?
Ce1 O2 C19 C20 168.3(5) . . . . ?
Ce1 O2 C22 C21 -144.9(5) . . . . ?
Ce1 C1 C2 Si2 -124.0(7) . . . . ?
Ce1 C1 C2 C3 67.9(5) . . . . ?
Ce1 C1 C5 C4 -69.5(5) . . . . ?
Ce1 C2 C3 C4 69.3(5) . . . . ?
Ce1 C3 C4 Si3 -126.5(6) . . . . ?
Ce1 C3 C4 C5 67.9(5) . . . . ?
Ce1 C4 C5 C1 69.4(5) . . . . ?
Si1 C1 C2 Ce1 122.6(7) . . . . ?
Si1 C1 C2 Si2 -1.3(13) . . . . ?
Si1 C1 C2 C3 -169.5(6) . . . . ?
Si1 C1 C5 Ce1 -120.0(5) . . . . ?
Si1 C1 C5 C4 170.5(5) . . . . ?
Si2 C2 C3 Ce1 121.5(5) . . . . ?
Si2 C2 C3 C4 -169.2(5) . . . . ?
Si3 C4 C5 Ce1 125.9(6) . . . . ?
Si3 C4 C5 C1 -164.7(6) . . . . ?
O1 C15 C16 C17 -27.3(9) . . . . ?
O2 C19 C20 C21 -27.8(9) . . . . ?
C1 C2 C3 Ce1 -68.7(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C1 C5 Ce1 68.7(5) . . . . ?
C2 C1 C5 C4 -0.9(9) . . . . ?
C2 C3 C4 Ce1 -69.0(6) . . . . ?
C2 C3 C4 Si3 164.6(6) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C3 C4 C5 Ce1 -68.2(5) . . . . ?
C3 C4 C5 C1 1.2(9) . . . . ?
C5 C1 C2 Ce1 -67.7(5) . . . . ?
C5 C1 C2 Si2 168.3(6) . . . . ?
C5 C1 C2 C3 0.1(8) . . . . ?
C6 Si1 C1 Ce1 -164.2(4) . . . . ?
C6 Si1 C1 C2 93.9(8) . . . . ?
C6 Si1 C1 C5 -74.5(7) . . . . ?
C7 Si1 C1 Ce1 75.6(5) . . . . ?
C7 Si1 C1 C2 -26.3(9) . . . . ?
C7 Si1 C1 C5 165.4(6) . . . . ?
C8 Si1 C1 Ce1 -47.6(5) . . . . ?
C8 Si1 C1 C2 -149.6(8) . . . . ?
C8 Si1 C1 C5 42.1(7) . . . . ?
C12 Si3 C4 Ce1 178.9(4) . . . . ?
C12 Si3 C4 C3 -81.5(7) . . . . ?
C12 Si3 C4 C5 81.2(8) . . . . ?
C13 Si3 C4 Ce1 -63.6(5) . . . . ?
C13 Si3 C4 C3 36.0(8) . . . . ?
C13 Si3 C4 C5 -161.2(7) . . . . ?
C14 Si3 C4 Ce1 59.9(5) . . . . ?
C14 Si3 C4 C3 159.5(6) . . . . ?
C14 Si3 C4 C5 -37.7(8) . . . . ?
C15 O1 C18 C17 17.2(8) . . . . ?
C15 C16 C17 C18 37.3(10) . . . . ?
C16 C17 C18 O1 -34.4(10) . . . . ?
C18 O1 C15 C16 5.8(8) . . . . ?
C19 O2 C22 C21 17.6(8) . . . . ?
C19 C20 C21 C22 37.9(9) . . . . ?
C20 C21 C22 O2 -34.2(9) . . . . ?
C22 O2 C19 C20 6.7(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10 10 34 0.0696 9.9960 10.0162 33.9297 0.0290 -0.5536 0.8348
-13 12 -14 0.1121 -12.9813 11.9914 -14.0838 0.0683 -0.5850 -0.8116
-8 -12 -34 0.0800 -7.9987 -12.0165 -33.9126 -0.0691 0.6611 -0.7331
1 -19 -20 0.0758 0.9887 -19.0077 -19.8680 -0.0707 0.9847 -0.1272
14 -3 29 0.1169 13.9850 -2.9843 29.0176 -0.0030 0.1028 1.0038
7 7 45 0.0574 6.9943 7.0285 44.9168 0.3321 -0.4900 0.8157
-3 -9 -46 0.0663 -2.9981 -9.0310 -45.8911 -0.4541 0.6172 -0.6277
-11 13 24 0.1058 -10.9871 13.0205 23.8572 0.5465 -0.8001 -0.3020
9 11 -34 0.0623 9.0068 10.9612 -33.9700 -0.9511 -0.2787 0.0420
-1 -10 46 0.0315 -1.0128 -9.9572 45.9736 0.8455 0.2337 0.4756
-8 -11 37 0.0361 -8.0079 -10.9594 36.9687 0.9617 0.2716 0.0393
-14 1 -30 0.1049 -13.9862 0.9844 -30.0059 0.0154 -0.0053 -1.0102
3 -5 -50 0.0551 3.0015 -5.0401 -49.8841 -0.7685 0.4956 -0.3885
-9 5 42 0.0705 -8.9966 5.0376 41.8760 0.8523 -0.5015 0.0095
8 7 -42 0.0592 8.0057 6.9573 -41.9404 -0.9811 -0.0621 -0.0849
-8 1 -46 0.0814 -7.9878 0.9675 -45.9593 -0.4215 0.1166 -0.8931

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1056164'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm110
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   05/12/2014
_manchester_internal_process_user FO
_manchester_internal_process_date 12/12/2014
_manchester_internal_solution_user FO
_manchester_internal_solution_date 12/12/2014
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/04/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) ..... 19 Report           
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;


_refine_special_details          
;
Restraints were applied to the anisotropic displacement parameters of atoms Si3
C12-C14.
;

_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H66 Ce I O Si6'
_chemical_formula_sum            'C32 H66 Ce I O Si6'
_chemical_formula_weight         902.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H60 Si6 Ce I O'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9173(4)
_cell_length_b                   13.0450(3)
_cell_length_c                   20.6985(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.959(2)
_cell_angle_gamma                90
_cell_volume                     4561.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6489
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7530
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.4083
_exptl_crystal_size_mid          0.2954
_exptl_crystal_size_min          0.2094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.344
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571  178.0000  -30.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4509   37.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4509   19.0000  -30.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0135128000
_diffrn_orient_matrix_UB_12      0.0057355000
_diffrn_orient_matrix_UB_13      -0.0316744000
_diffrn_orient_matrix_UB_21      -0.0375588000
_diffrn_orient_matrix_UB_22      0.0195924000
_diffrn_orient_matrix_UB_23      -0.0106868000
_diffrn_orient_matrix_UB_31      0.0130355000
_diffrn_orient_matrix_UB_32      0.0503834000
_diffrn_orient_matrix_UB_33      0.0077511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6679
_reflns_number_total             8343
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8343
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0802

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Si3 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C19(H19)
3.c 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), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.78080(2) 0.96151(2) 0.21453(2) 0.01870(8) Uani 1 1 d . . . . .
I1 I 0.87913(2) 1.15486(2) 0.25246(2) 0.03138(10) Uani 1 1 d . . . . .
Si1 Si 0.69505(8) 1.24235(9) 0.12716(7) 0.0311(3) Uani 1 1 d . . . . .
Si2 Si 0.81841(8) 1.05488(10) 0.02366(7) 0.0291(3) Uani 1 1 d . . . . .
Si3 Si 0.55381(8) 0.85160(11) 0.12371(8) 0.0424(4) Uani 1 1 d . U . . .
Si4 Si 0.88570(8) 0.95446(9) 0.40847(7) 0.0293(3) Uani 1 1 d . . . . .
Si5 Si 0.65524(8) 0.99749(10) 0.37810(7) 0.0302(3) Uani 1 1 d . . . . .
Si6 Si 0.75942(9) 0.63645(10) 0.24666(8) 0.0366(4) Uani 1 1 d . . . . .
O1 O 0.90084(17) 0.8855(2) 0.16878(15) 0.0282(8) Uani 1 1 d . . . . .
C1 C 0.7027(2) 1.0984(3) 0.1273(2) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.7453(2) 1.0302(3) 0.0867(2) 0.0227(10) Uani 1 1 d . . . . .
C3 C 0.7069(2) 0.9330(3) 0.0915(2) 0.0238(10) Uani 1 1 d . . . . .
H3 H 0.7225 0.8741 0.0702 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6429(2) 0.9371(3) 0.1321(2) 0.0253(11) Uani 1 1 d . . . . .
C5 C 0.6428(2) 1.0403(3) 0.1544(2) 0.0248(11) Uani 1 1 d . . . . .
H5 H 0.6075 1.0661 0.1833 0.030 Uiso 1 1 calc R . . . .
C6 C 0.6140(3) 1.2726(4) 0.0648(3) 0.0477(15) Uani 1 1 d . . . . .
H6A H 0.6285 1.2480 0.0234 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.6061 1.3455 0.0628 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.5659 1.2399 0.0764 0.072 Uiso 1 1 calc GR . . . .
C7 C 0.7853(3) 1.3161(3) 0.1073(3) 0.0402(14) Uani 1 1 d . . . . .
H7A H 0.8256 1.3070 0.1411 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.7723 1.3876 0.1033 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.8042 1.2917 0.0671 0.060 Uiso 1 1 calc GR . . . .
C8 C 0.6612(3) 1.2890(3) 0.2063(3) 0.0426(14) Uani 1 1 d . . . . .
H8A H 0.6169 1.2488 0.2186 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.6457 1.3596 0.2024 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.7036 1.2826 0.2387 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.7714(3) 1.1406(3) -0.0400(2) 0.0400(13) Uani 1 1 d . . . . .
H9A H 0.7255 1.1075 -0.0596 0.060 Uiso 1 1 calc GR . . . .
H9B H 0.8086 1.1544 -0.0724 0.060 Uiso 1 1 calc GR . . . .
H9C H 0.7560 1.2039 -0.0206 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.8394(3) 0.9306(4) -0.0174(3) 0.0482(15) Uani 1 1 d . . . . .
H10A H 0.8648 0.8843 0.0132 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.8736 0.9427 -0.0522 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.7907 0.9010 -0.0342 0.072 Uiso 1 1 calc GR . . . .
C11 C 0.9139(3) 1.1099(4) 0.0563(3) 0.0434(14) Uani 1 1 d . . . . .
H11A H 0.9050 1.1777 0.0724 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.9506 1.1128 0.0226 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.9351 1.0674 0.0909 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.4686(3) 0.9360(4) 0.1068(4) 0.083(2) Uani 1 1 d . U . . .
H12A H 0.4638 0.9828 0.1421 0.124 Uiso 1 1 calc GR . . . .
H12B H 0.4214 0.8956 0.1014 0.124 Uiso 1 1 calc GR . . . .
H12C H 0.4762 0.9740 0.0678 0.124 Uiso 1 1 calc GR . . . .
C13 C 0.5321(3) 0.7663(4) 0.1940(3) 0.0671(18) Uani 1 1 d . U . . .
H13A H 0.5769 0.7228 0.2040 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.4865 0.7249 0.1829 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.5219 0.8078 0.2310 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.5656(3) 0.7653(4) 0.0538(3) 0.0535(15) Uani 1 1 d . U . . .
H14A H 0.5720 0.8055 0.0155 0.080 Uiso 1 1 calc GR . . . .
H14B H 0.5194 0.7228 0.0477 0.080 Uiso 1 1 calc GR . . . .
H14C H 0.6114 0.7229 0.0618 0.080 Uiso 1 1 calc GR . . . .
C15 C 0.8125(3) 0.9038(3) 0.3448(2) 0.0222(10) Uani 1 1 d . . . . .
C16 C 0.7277(3) 0.9149(3) 0.3358(2) 0.0232(10) Uani 1 1 d . . . . .
C17 C 0.7015(3) 0.8338(3) 0.2950(2) 0.0261(11) Uani 1 1 d . . . . .
H17 H 0.6489 0.8228 0.2816 0.031 Uiso 1 1 calc R . . . .
C18 C 0.7655(3) 0.7710(3) 0.2770(2) 0.0255(11) Uani 1 1 d . . . . .
C19 C 0.8329(3) 0.8167(3) 0.3090(2) 0.0260(11) Uani 1 1 d . . . . .
H19 H 0.8843 0.7921 0.3067 0.031 Uiso 1 1 calc R . . . .
C20 C 0.8828(3) 0.8640(4) 0.4785(3) 0.0532(16) Uani 1 1 d . . . . .
H20A H 0.8295 0.8591 0.4922 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.9167 0.8889 0.5136 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.9005 0.7975 0.4656 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.9879(3) 0.9497(4) 0.3782(3) 0.0428(14) Uani 1 1 d . . . . .
H21A H 1.0001 0.8806 0.3661 0.064 Uiso 1 1 calc GR . . . .
H21B H 1.0253 0.9723 0.4116 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.9908 0.9937 0.3412 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.8666(3) 1.0859(3) 0.4398(2) 0.0307(11) Uani 1 1 d . . . . .
H22A H 0.8634 1.1335 0.4044 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.9090 1.1055 0.4699 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.8176 1.0862 0.4612 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.6600(3) 0.9667(4) 0.4666(3) 0.0519(16) Uani 1 1 d . . . . .
H23A H 0.6576 0.8937 0.4724 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.6161 0.9982 0.4866 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.7087 0.9923 0.4864 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.5539(3) 0.9663(4) 0.3450(3) 0.0533(17) Uani 1 1 d . . . . .
H24A H 0.5504 0.9793 0.2993 0.080 Uiso 1 1 calc GR . . . .
H24B H 0.5161 1.0083 0.3658 0.080 Uiso 1 1 calc GR . . . .
H24C H 0.5428 0.8954 0.3528 0.080 Uiso 1 1 calc GR . . . .
C25 C 0.6720(3) 1.1365(3) 0.3652(3) 0.0369(13) Uani 1 1 d . . . . .
H25A H 0.7264 1.1527 0.3760 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.6386 1.1754 0.3923 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.6595 1.1533 0.3207 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.7324(3) 0.6234(4) 0.1583(3) 0.0477(15) Uani 1 1 d . . . . .
H26A H 0.6946 0.6754 0.1455 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.7097 0.5570 0.1500 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.7790 0.6312 0.1342 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.6836(4) 0.5711(4) 0.2948(3) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.6973 0.5789 0.3401 0.103 Uiso 1 1 calc GR . . . .
H27B H 0.6818 0.4995 0.2840 0.103 Uiso 1 1 calc GR . . . .
H27C H 0.6326 0.6012 0.2849 0.103 Uiso 1 1 calc GR . . . .
C28 C 0.8567(3) 0.5705(4) 0.2652(3) 0.0560(17) Uani 1 1 d . . . . .
H28A H 0.8976 0.6051 0.2432 0.084 Uiso 1 1 calc GR . . . .
H28B H 0.8532 0.5006 0.2509 0.084 Uiso 1 1 calc GR . . . .
H28C H 0.8689 0.5722 0.3110 0.084 Uiso 1 1 calc GR . . . .
C29 C 0.9815(3) 0.9070(4) 0.1920(3) 0.0386(13) Uani 1 1 d . . . . .
H29A H 0.9947 0.8691 0.2315 0.046 Uiso 1 1 calc R . . . .
H29B H 0.9886 0.9796 0.2006 0.046 Uiso 1 1 calc R . . . .
C30 C 1.0320(3) 0.8727(3) 0.1384(2) 0.0337(12) Uani 1 1 d . . . . .
H30A H 1.0834 0.8494 0.1554 0.040 Uiso 1 1 calc R . . . .
H30B H 1.0394 0.9279 0.1079 0.040 Uiso 1 1 calc R . . . .
C31 C 0.9849(3) 0.7848(4) 0.1065(3) 0.0420(14) Uani 1 1 d . . . . .
H31A H 0.9795 0.7942 0.0600 0.050 Uiso 1 1 calc R . . . .
H31B H 1.0107 0.7196 0.1156 0.050 Uiso 1 1 calc R . . . .
C32 C 0.9052(3) 0.7887(3) 0.1357(2) 0.0332(12) Uani 1 1 d . . . . .
H32A H 0.8632 0.7835 0.1022 0.040 Uiso 1 1 calc R . . . .
H32B H 0.8998 0.7325 0.1659 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.1000(4) . ?
Ce1 O1 2.490(3) . ?
Ce1 C1 2.818(4) . ?
Ce1 C2 2.829(4) . ?
Ce1 C3 2.803(5) . ?
Ce1 C4 2.836(4) . ?
Ce1 C5 2.785(4) . ?
Ce1 C15 2.824(4) . ?
Ce1 C16 2.776(4) . ?
Ce1 C17 2.753(4) . ?
Ce1 C18 2.820(4) . ?
Ce1 C19 2.827(4) . ?
Si1 C1 1.883(4) . ?
Si1 C6 1.875(5) . ?
Si1 C7 1.868(5) . ?
Si1 C8 1.866(5) . ?
Si2 C2 1.871(4) . ?
Si2 C9 1.874(5) . ?
Si2 C10 1.873(5) . ?
Si2 C11 1.862(5) . ?
Si3 C4 1.876(4) . ?
Si3 C12 1.833(6) . ?
Si3 C13 1.883(6) . ?
Si3 C14 1.853(5) . ?
Si4 C15 1.881(5) . ?
Si4 C20 1.872(5) . ?
Si4 C21 1.871(5) . ?
Si4 C22 1.867(4) . ?
Si5 C16 1.882(4) . ?
Si5 C23 1.874(5) . ?
Si5 C24 1.859(5) . ?
Si5 C25 1.857(4) . ?
Si6 C18 1.865(4) . ?
Si6 C26 1.869(5) . ?
Si6 C27 1.870(5) . ?
Si6 C28 1.879(5) . ?
O1 C29 1.450(5) . ?
O1 C32 1.440(5) . ?
C1 C2 1.443(6) . ?
C1 C5 1.405(5) . ?
C2 C3 1.430(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(6) . ?
C4 C5 1.423(5) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.445(6) . ?
C15 C19 1.409(6) . ?
C16 C17 1.409(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.423(6) . ?
C18 C19 1.421(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.504(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.527(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.507(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
O1 Ce1 I1 89.01(7) . . ?
O1 Ce1 C1 111.90(11) . . ?
O1 Ce1 C2 84.73(11) . . ?
O1 Ce1 C3 86.31(11) . . ?
O1 Ce1 C4 112.83(11) . . ?
O1 Ce1 C5 131.15(12) . . ?
O1 Ce1 C15 97.96(11) . . ?
O1 Ce1 C16 124.41(12) . . ?
O1 Ce1 C17 114.93(11) . . ?
O1 Ce1 C18 85.38(11) . . ?
O1 Ce1 C19 76.45(12) . . ?
C1 Ce1 I1 82.78(9) . . ?
C1 Ce1 C2 29.60(11) . . ?
C1 Ce1 C4 48.87(12) . . ?
C1 Ce1 C15 147.13(12) . . ?
C1 Ce1 C18 143.22(13) . . ?
C1 Ce1 C19 170.20(12) . . ?
C2 Ce1 I1 93.69(9) . . ?
C2 Ce1 C4 49.05(12) . . ?
C3 Ce1 I1 123.10(9) . . ?
C3 Ce1 C1 47.93(12) . . ?
C3 Ce1 C2 29.41(12) . . ?
C3 Ce1 C4 28.87(12) . . ?
C3 Ce1 C15 152.39(12) . . ?
C3 Ce1 C18 104.63(13) . . ?
C3 Ce1 C19 130.43(12) . . ?
C4 Ce1 I1 131.13(9) . . ?
C5 Ce1 I1 103.85(9) . . ?
C5 Ce1 C1 29.03(11) . . ?
C5 Ce1 C2 48.11(12) . . ?
C5 Ce1 C3 47.05(12) . . ?
C5 Ce1 C4 29.32(11) . . ?
C5 Ce1 C15 129.71(12) . . ?
C5 Ce1 C18 115.83(13) . . ?
C5 Ce1 C19 141.29(13) . . ?
C15 Ce1 I1 84.37(8) . . ?
C15 Ce1 C2 176.64(12) . . ?
C15 Ce1 C4 130.87(12) . . ?
C15 Ce1 C19 28.88(11) . . ?
C16 Ce1 I1 98.27(9) . . ?
C16 Ce1 C1 123.69(12) . . ?
C16 Ce1 C2 148.43(13) . . ?
C16 Ce1 C3 129.97(12) . . ?
C16 Ce1 C4 102.97(13) . . ?
C16 Ce1 C5 100.48(13) . . ?
C16 Ce1 C15 29.90(12) . . ?
C16 Ce1 C18 49.53(12) . . ?
C16 Ce1 C19 48.12(12) . . ?
C17 Ce1 I1 127.64(10) . . ?
C17 Ce1 C1 122.96(13) . . ?
C17 Ce1 C2 132.17(13) . . ?
C17 Ce1 C3 105.16(13) . . ?
C17 Ce1 C4 83.39(14) . . ?
C17 Ce1 C5 94.05(13) . . ?
C17 Ce1 C15 48.36(13) . . ?
C17 Ce1 C16 29.53(12) . . ?
C17 Ce1 C18 29.55(12) . . ?
C17 Ce1 C19 47.27(13) . . ?
C18 Ce1 I1 131.44(10) . . ?
C18 Ce1 C2 133.47(13) . . ?
C18 Ce1 C4 94.85(13) . . ?
C18 Ce1 C15 49.07(12) . . ?
C18 Ce1 C19 29.15(12) . . ?
C19 Ce1 I1 102.95(9) . . ?
C19 Ce1 C2 154.46(12) . . ?
C19 Ce1 C4 123.96(13) . . ?
C6 Si1 C1 105.0(2) . . ?
C7 Si1 C1 117.2(2) . . ?
C7 Si1 C6 108.4(2) . . ?
C8 Si1 C1 110.4(2) . . ?
C8 Si1 C6 106.8(2) . . ?
C8 Si1 C7 108.5(2) . . ?
C2 Si2 C9 108.7(2) . . ?
C2 Si2 C10 108.4(2) . . ?
C10 Si2 C9 106.3(2) . . ?
C11 Si2 C2 113.9(2) . . ?
C11 Si2 C9 110.7(2) . . ?
C11 Si2 C10 108.5(2) . . ?
C4 Si3 C13 117.9(2) . . ?
C12 Si3 C4 106.3(2) . . ?
C12 Si3 C13 108.7(3) . . ?
C12 Si3 C14 109.3(3) . . ?
C14 Si3 C4 108.4(2) . . ?
C14 Si3 C13 106.1(3) . . ?
C20 Si4 C15 106.2(2) . . ?
C21 Si4 C15 109.8(2) . . ?
C21 Si4 C20 107.5(2) . . ?
C22 Si4 C15 116.5(2) . . ?
C22 Si4 C20 107.4(2) . . ?
C22 Si4 C21 109.1(2) . . ?
C23 Si5 C16 109.7(2) . . ?
C24 Si5 C16 108.3(2) . . ?
C24 Si5 C23 107.8(3) . . ?
C25 Si5 C16 112.6(2) . . ?
C25 Si5 C23 110.5(2) . . ?
C25 Si5 C24 107.8(2) . . ?
C18 Si6 C26 114.9(2) . . ?
C18 Si6 C27 106.1(2) . . ?
C18 Si6 C28 109.2(2) . . ?
C26 Si6 C27 109.8(3) . . ?
C26 Si6 C28 109.0(2) . . ?
C27 Si6 C28 107.5(3) . . ?
C29 O1 Ce1 124.6(3) . . ?
C32 O1 Ce1 126.3(2) . . ?
C32 O1 C29 104.9(3) . . ?
Si1 C1 Ce1 131.5(2) . . ?
C2 C1 Ce1 75.6(2) . . ?
C2 C1 Si1 130.6(3) . . ?
C5 C1 Ce1 74.2(3) . . ?
C5 C1 Si1 119.2(3) . . ?
C5 C1 C2 107.0(4) . . ?
Si2 C2 Ce1 126.2(2) . . ?
C1 C2 Ce1 74.8(2) . . ?
C1 C2 Si2 132.0(3) . . ?
C3 C2 Ce1 74.3(3) . . ?
C3 C2 Si2 121.3(3) . . ?
C3 C2 C1 105.3(4) . . ?
Ce1 C3 H3 114.5 . . ?
C2 C3 Ce1 76.3(3) . . ?
C2 C3 H3 124.0 . . ?
C4 C3 Ce1 76.9(3) . . ?
C4 C3 C2 112.0(4) . . ?
C4 C3 H3 124.0 . . ?
Si3 C4 Ce1 139.0(2) . . ?
C3 C4 Ce1 74.3(3) . . ?
C3 C4 Si3 124.2(3) . . ?
C3 C4 C5 104.0(4) . . ?
C5 C4 Ce1 73.3(2) . . ?
C5 C4 Si3 125.3(3) . . ?
Ce1 C5 H5 113.5 . . ?
C1 C5 Ce1 76.8(2) . . ?
C1 C5 C4 111.6(4) . . ?
C1 C5 H5 124.2 . . ?
C4 C5 Ce1 77.3(2) . . ?
C4 C5 H5 124.2 . . ?
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 . . ?
Si4 C15 Ce1 131.42(19) . . ?
C16 C15 Ce1 73.2(2) . . ?
C16 C15 Si4 132.0(3) . . ?
C19 C15 Ce1 75.7(3) . . ?
C19 C15 Si4 118.8(3) . . ?
C19 C15 C16 106.3(4) . . ?
Si5 C16 Ce1 123.01(19) . . ?
C15 C16 Ce1 76.9(2) . . ?
C15 C16 Si5 131.6(3) . . ?
C17 C16 Ce1 74.3(2) . . ?
C17 C16 Si5 121.1(3) . . ?
C17 C16 C15 106.3(4) . . ?
Ce1 C17 H17 113.7 . . ?
C16 C17 Ce1 76.1(2) . . ?
C16 C17 H17 124.1 . . ?
C16 C17 C18 111.7(4) . . ?
C18 C17 Ce1 77.8(2) . . ?
C18 C17 H17 124.1 . . ?
Si6 C18 Ce1 132.8(2) . . ?
C17 C18 Ce1 72.6(2) . . ?
C17 C18 Si6 127.0(3) . . ?
C19 C18 Ce1 75.7(2) . . ?
C19 C18 Si6 125.5(3) . . ?
C19 C18 C17 103.8(4) . . ?
Ce1 C19 H19 117.0 . . ?
C15 C19 Ce1 75.4(2) . . ?
C15 C19 C18 111.8(4) . . ?
C15 C19 H19 124.1 . . ?
C18 C19 Ce1 75.1(3) . . ?
C18 C19 H19 124.1 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 110.8 . . ?
O1 C29 H29B 110.8 . . ?
O1 C29 C30 105.0(4) . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C29 C30 H30A 111.0 . . ?
C29 C30 H30B 111.0 . . ?
C29 C30 C31 103.8(4) . . ?
H30A C30 H30B 109.0 . . ?
C31 C30 H30A 111.0 . . ?
C31 C30 H30B 111.0 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 C30 105.0(4) . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
O1 C32 C31 106.8(3) . . ?
O1 C32 H32A 110.4 . . ?
O1 C32 H32B 110.4 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C29 C30 -162.5(3) . . . . ?
Ce1 O1 C32 C31 169.8(3) . . . . ?
Ce1 C1 C2 Si2 -125.3(4) . . . . ?
Ce1 C1 C2 C3 68.6(3) . . . . ?
Ce1 C1 C5 C4 -70.4(3) . . . . ?
Ce1 C2 C3 C4 69.4(4) . . . . ?
Ce1 C3 C4 Si3 -139.2(4) . . . . ?
Ce1 C3 C4 C5 67.8(3) . . . . ?
Ce1 C4 C5 C1 70.1(3) . . . . ?
Ce1 C15 C16 Si5 -122.7(4) . . . . ?
Ce1 C15 C16 C17 69.1(3) . . . . ?
Ce1 C15 C19 C18 -67.1(3) . . . . ?
Ce1 C16 C17 C18 70.6(3) . . . . ?
Ce1 C17 C18 Si6 -131.0(4) . . . . ?
Ce1 C17 C18 C19 69.9(3) . . . . ?
Ce1 C18 C19 C15 67.3(3) . . . . ?
Si1 C1 C2 Ce1 133.0(4) . . . . ?
Si1 C1 C2 Si2 7.6(7) . . . . ?
Si1 C1 C2 C3 -158.4(4) . . . . ?
Si1 C1 C5 Ce1 -129.1(3) . . . . ?
Si1 C1 C5 C4 160.4(3) . . . . ?
Si2 C2 C3 Ce1 123.2(3) . . . . ?
Si2 C2 C3 C4 -167.4(3) . . . . ?
Si3 C4 C5 Ce1 138.9(4) . . . . ?
Si3 C4 C5 C1 -151.0(4) . . . . ?
Si4 C15 C16 Ce1 131.2(4) . . . . ?
Si4 C15 C16 Si5 8.4(6) . . . . ?
Si4 C15 C16 C17 -159.8(3) . . . . ?
Si4 C15 C19 Ce1 -129.7(3) . . . . ?
Si4 C15 C19 C18 163.2(3) . . . . ?
Si5 C16 C17 Ce1 119.4(3) . . . . ?
Si5 C16 C17 C18 -170.0(3) . . . . ?
Si6 C18 C19 Ce1 132.9(3) . . . . ?
Si6 C18 C19 C15 -159.9(3) . . . . ?
O1 C29 C30 C31 -30.2(5) . . . . ?
C1 C2 C3 Ce1 -68.9(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C1 C5 Ce1 69.1(3) . . . . ?
C2 C1 C5 C4 -1.3(5) . . . . ?
C2 C3 C4 Ce1 -69.1(3) . . . . ?
C2 C3 C4 Si3 151.7(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 Ce1 -68.5(3) . . . . ?
C3 C4 C5 C1 1.6(5) . . . . ?
C5 C1 C2 Ce1 -68.1(3) . . . . ?
C5 C1 C2 Si2 166.6(4) . . . . ?
C5 C1 C2 C3 0.5(5) . . . . ?
C6 Si1 C1 Ce1 -166.8(3) . . . . ?
C6 Si1 C1 C2 84.4(5) . . . . ?
C6 Si1 C1 C5 -72.3(4) . . . . ?
C7 Si1 C1 Ce1 72.8(3) . . . . ?
C7 Si1 C1 C2 -36.0(5) . . . . ?
C7 Si1 C1 C5 167.2(4) . . . . ?
C8 Si1 C1 Ce1 -52.0(3) . . . . ?
C8 Si1 C1 C2 -160.8(4) . . . . ?
C8 Si1 C1 C5 42.4(4) . . . . ?
C9 Si2 C2 Ce1 -160.2(2) . . . . ?
C9 Si2 C2 C1 -57.5(5) . . . . ?
C9 Si2 C2 C3 106.8(4) . . . . ?
C10 Si2 C2 Ce1 84.6(3) . . . . ?
C10 Si2 C2 C1 -172.6(4) . . . . ?
C10 Si2 C2 C3 -8.4(4) . . . . ?
C11 Si2 C2 Ce1 -36.2(3) . . . . ?
C11 Si2 C2 C1 66.5(5) . . . . ?
C11 Si2 C2 C3 -129.2(4) . . . . ?
C12 Si3 C4 Ce1 135.6(4) . . . . ?
C12 Si3 C4 C3 -118.0(5) . . . . ?
C12 Si3 C4 C5 29.4(5) . . . . ?
C13 Si3 C4 Ce1 13.4(4) . . . . ?
C13 Si3 C4 C3 119.9(4) . . . . ?
C13 Si3 C4 C5 -92.8(5) . . . . ?
C14 Si3 C4 Ce1 -107.0(3) . . . . ?
C14 Si3 C4 C3 -0.6(5) . . . . ?
C14 Si3 C4 C5 146.7(4) . . . . ?
C15 C16 C17 Ce1 -70.9(3) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C15 C19 Ce1 67.3(3) . . . . ?
C16 C15 C19 C18 0.3(5) . . . . ?
C16 C17 C18 Ce1 -69.5(3) . . . . ?
C16 C17 C18 Si6 159.5(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C17 C18 C19 Ce1 -67.7(3) . . . . ?
C17 C18 C19 C15 -0.4(5) . . . . ?
C19 C15 C16 Ce1 -69.1(3) . . . . ?
C19 C15 C16 Si5 168.2(3) . . . . ?
C19 C15 C16 C17 0.0(5) . . . . ?
C20 Si4 C15 Ce1 -171.2(3) . . . . ?
C20 Si4 C15 C16 82.8(4) . . . . ?
C20 Si4 C15 C19 -74.9(4) . . . . ?
C21 Si4 C15 Ce1 -55.2(3) . . . . ?
C21 Si4 C15 C16 -161.2(4) . . . . ?
C21 Si4 C15 C19 41.0(4) . . . . ?
C22 Si4 C15 Ce1 69.4(3) . . . . ?
C22 Si4 C15 C16 -36.6(5) . . . . ?
C22 Si4 C15 C19 165.6(3) . . . . ?
C23 Si5 C16 Ce1 -161.3(2) . . . . ?
C23 Si5 C16 C15 -59.0(4) . . . . ?
C23 Si5 C16 C17 107.8(4) . . . . ?
C24 Si5 C16 Ce1 81.3(3) . . . . ?
C24 Si5 C16 C15 -176.4(4) . . . . ?
C24 Si5 C16 C17 -9.6(4) . . . . ?
C25 Si5 C16 Ce1 -37.8(3) . . . . ?
C25 Si5 C16 C15 64.6(5) . . . . ?
C25 Si5 C16 C17 -128.7(4) . . . . ?
C26 Si6 C18 Ce1 -18.4(4) . . . . ?
C26 Si6 C18 C17 82.5(5) . . . . ?
C26 Si6 C18 C19 -122.8(4) . . . . ?
C27 Si6 C18 Ce1 -140.0(3) . . . . ?
C27 Si6 C18 C17 -39.1(5) . . . . ?
C27 Si6 C18 C19 115.6(4) . . . . ?
C28 Si6 C18 Ce1 104.5(3) . . . . ?
C28 Si6 C18 C17 -154.7(4) . . . . ?
C28 Si6 C18 C19 0.1(5) . . . . ?
C29 O1 C32 C31 -32.5(5) . . . . ?
C29 C30 C31 C32 10.4(5) . . . . ?
C30 C31 C32 O1 13.1(5) . . . . ?
C32 O1 C29 C30 39.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-20 1 -15 0.1342 -20.0000 1.0000 -14.9997 0.2106 0.9311 -0.3266
20 -1 15 0.1296 20.0000 -1.0000 14.9997 -0.2106 -0.9311 0.3266
2 -18 1 0.1782 2.0000 -18.0000 1.0000 -0.1079 -0.4385 -0.8731
1 18 1 0.2006 1.0000 18.0000 0.9999 0.0851 0.3044 0.9277
-15 12 -11 0.1717 -15.0000 12.0000 -10.9998 0.2145 0.9160 0.3238
12 14 10 0.1913 12.0000 14.0000 9.9998 -0.0743 -0.2833 0.9393
22 2 -12 0.0820 22.0000 2.0000 -12.0001 0.6889 -0.6589 0.2945
-22 0 13 0.1170 -22.0000 0.0000 13.0001 -0.7091 0.6874 -0.1860
-11 13 15 0.1870 -11.0000 13.0000 15.0000 -0.5492 0.5075 0.6279
15 15 0 0.1674 15.0000 15.0000 -0.0002 0.2887 -0.2695 0.9513
1 -17 -11 0.2079 1.0000 -17.0000 -10.9999 0.2644 -0.2531 -0.9287
-19 -11 5 0.1696 -19.0000 -10.9999 5.0002 -0.4782 0.4447 -0.7631
16 -10 -16 0.1818 16.0000 -10.0000 -16.0000 0.6656 -0.6259 -0.4193
5 3 -28 0.1213 5.0000 3.0000 -27.9999 0.9716 0.1702 -0.0007
-5 -3 28 0.1180 -5.0000 -3.0000 27.9999 -0.9716 -0.1702 0.0007
8 17 -3 0.1747 8.0000 17.0000 -3.0001 0.3006 0.0647 0.9375
8 14 -17 0.1614 8.0000 14.0000 -17.0000 0.7269 0.1555 0.6779
-2 -10 -24 0.2077 -2.0000 -10.0000 -23.9998 0.6758 0.1357 -0.7159
-9 -16 10 0.1764 -9.0000 -16.0000 10.0001 -0.5301 -0.0823 -0.8459
23 1 5 0.0971 23.0000 0.9999 4.9997 0.1582 -0.8977 0.3890
-23 1 -4 0.1121 -23.0000 1.0001 -3.9997 -0.1784 0.9262 -0.2804
23 1 -7 0.0804 23.0000 0.9999 -7.0002 0.5383 -0.7695 0.2959
15 11 -15 0.1339 15.0000 11.0000 -15.0001 0.7409 -0.1876 0.6335

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1056165'
_audit_update_record             
;
2015-05-01 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_manchester_internal_coll_name   adpm146
_manchester_internal_coll_client FO/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 25s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   FO
_manchester_internal_coll_date   05/03/2015
_manchester_internal_process_user FO
_manchester_internal_process_date 23/04/2015
_manchester_internal_solution_user FO
_manchester_internal_solution_date 23/04/2015
_manchester_internal_refinement_user FO
_manchester_internal_refinement_date 23/04/2015
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?


_refine_special_details          
;
Restraints were applied to the anisotropic displacement parameters of
atoms C27-C31 and Si10 C38-C40


 The partially refined structure was assessed with the TWINROTMATRIX 
 tool in PLATON;this revealed the presence of a non-merohedral twin 
 with an occupancy factor of approximately 25%. PLATON was used to 
 separate the two twin components and generate a file containing
 reflection information from both twin components. 
 The structure was then refined against this new reflection file,
 and the relative scale factor of the two components was refined,
 converging at a ratio of 0.861(5):0.139(5).
;

# start Validation Reply Form
_vrf_PLAT910_6                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         32 Report
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections 
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form

_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H65 Ce N2 Si7'
_chemical_formula_sum            'C26 H65 Ce N2 Si7'
_chemical_formula_weight         742.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 N2 Si10 Ce'
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'
Ce Ce -0.2486 2.6331 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   38.4377(14)
_cell_length_b                   17.9044(5)
_cell_length_c                   25.5605(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.755(3)
_cell_angle_gamma                90
_cell_volume                     16555.6(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    10204
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      28.4350
_cell_measurement_theta_min      3.6580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6256
_exptl_crystal_size_max          0.2429
_exptl_crystal_size_mid          0.1477
_exptl_crystal_size_min          0.1329
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15128
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.350
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.227
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00  -41.00   0.3000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000 -120.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   45.00   0.3000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -37.0000  120.0000 330

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.20   63.30   0.3000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8601  -19.0000 -180.0000 285
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0033026000
_diffrn_orient_matrix_UB_12      -0.0286957000
_diffrn_orient_matrix_UB_13      -0.0133298000
_diffrn_orient_matrix_UB_21      0.0262993500
_diffrn_orient_matrix_UB_22      0.0088208500
_diffrn_orient_matrix_UB_23      -0.0013753500
_diffrn_orient_matrix_UB_31      0.0126312500
_diffrn_orient_matrix_UB_32      -0.0258473500
_diffrn_orient_matrix_UB_33      0.0143491500
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9642
_reflns_number_total             15128
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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)'
_refine_diff_density_max         5.318
_refine_diff_density_min         -4.257
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         15128
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0957
_refine_ls_restrained_S_all      1.023
_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)+(0.1701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2851

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.861(5) 0.139(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 C27, C28, C29, C30, C31
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Si10 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.1
5.a Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C29(H29), C31(H31)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.11876(2) 1.03803(3) 0.42344(2) 0.01965(19) Uani 1 1 d . . . . .
Si1 Si 0.23471(7) 1.08431(16) 0.45713(10) 0.0265(6) Uani 1 1 d . . . . .
Si2 Si 0.20202(8) 0.87422(15) 0.44198(11) 0.0298(7) Uani 1 1 d . . . . .
Si3 Si 0.11136(8) 1.04722(18) 0.25589(11) 0.0325(7) Uani 1 1 d . . . . .
Si4 Si 0.05910(8) 0.87526(16) 0.42248(10) 0.0277(6) Uani 1 1 d . . . . .
Si5 Si 0.10819(8) 0.94832(15) 0.52824(10) 0.0254(6) Uani 1 1 d . . . . .
Si6 Si 0.11857(9) 1.24040(16) 0.44439(13) 0.0347(7) Uani 1 1 d . . . . .
Si7 Si 0.04781(8) 1.15792(16) 0.38759(12) 0.0328(7) Uani 1 1 d . . . . .
N1 N 0.0919(2) 0.9396(4) 0.4576(3) 0.0260(18) Uani 1 1 d . . . . .
N2 N 0.0950(2) 1.1594(4) 0.4214(3) 0.0238(17) Uani 1 1 d . . . . .
C1 C 0.1905(3) 1.0393(5) 0.4121(3) 0.0185(16) Uani 1 1 d . U . . .
C2 C 0.1797(3) 0.9609(5) 0.4061(4) 0.0201(16) Uani 1 1 d . U . . .
C3 C 0.1486(3) 0.9558(5) 0.3554(4) 0.0209(16) Uani 1 1 d . U . . .
H3 H 0.1359 0.9121 0.3411 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1400(3) 1.0288(5) 0.3300(4) 0.0232(16) Uani 1 1 d . U . . .
C5 C 0.1661(2) 1.0773(5) 0.3651(3) 0.0215(16) Uani 1 1 d . U . . .
H5 H 0.1673 1.1282 0.3585 0.026 Uiso 1 1 calc R . . . .
C6 C 0.2750(3) 1.0367(7) 0.4465(5) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.2745 0.9845 0.4548 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.2975 1.0584 0.4707 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.2736 1.0426 0.4085 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.2430(3) 1.0857(6) 0.5331(4) 0.036(3) Uani 1 1 d . . . . .
H7A H 0.2222 1.1082 0.5398 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.2649 1.1141 0.5516 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.2461 1.0355 0.5471 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.2346(3) 1.1831(6) 0.4321(5) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.2393 1.1831 0.3975 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.2534 1.2113 0.4592 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.2109 1.2054 0.4266 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.2277(4) 0.8864(6) 0.5181(4) 0.046(3) Uani 1 1 d . . . . .
H9A H 0.2385 0.8396 0.5338 0.069 Uiso 1 1 calc R . . . .
H9B H 0.2469 0.9229 0.5233 0.069 Uiso 1 1 calc R . . . .
H9C H 0.2109 0.9030 0.5363 0.069 Uiso 1 1 calc R . . . .
C10 C 0.2351(4) 0.8389(8) 0.4080(5) 0.056(3) Uani 1 1 d . . . . .
H10A H 0.2219 0.8289 0.3695 0.085 Uiso 1 1 calc GR . . . .
H10B H 0.2466 0.7939 0.4261 0.085 Uiso 1 1 calc GR . . . .
H10C H 0.2537 0.8760 0.4111 0.085 Uiso 1 1 calc GR . . . .
C11 C 0.1665(3) 0.8004(6) 0.4335(5) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.1503 0.8145 0.4534 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.1785 0.7541 0.4481 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.1525 0.7945 0.3948 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.1438(4) 1.0388(10) 0.2153(5) 0.073(5) Uani 1 1 d . . . . .
H12A H 0.1619 1.0780 0.2262 0.109 Uiso 1 1 calc GR . . . .
H12B H 0.1301 1.0429 0.1763 0.109 Uiso 1 1 calc GR . . . .
H12C H 0.1560 0.9912 0.2228 0.109 Uiso 1 1 calc GR . . . .
C13 C 0.0738(3) 0.9777(7) 0.2274(4) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.0835 0.9283 0.2370 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.0639 0.9825 0.1877 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.0546 0.9865 0.2428 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.0916(4) 1.1421(7) 0.2482(5) 0.059(4) Uani 1 1 d . . . . .
H14A H 0.0703 1.1423 0.2597 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.0846 1.1573 0.2100 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.1097 1.1762 0.2709 0.089 Uiso 1 1 calc GR . . . .
C15 C 0.0595(3) 0.8641(6) 0.3493(4) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.0383 0.8358 0.3278 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.0816 0.8384 0.3501 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.0589 0.9124 0.3327 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.0672(3) 0.7809(6) 0.4538(5) 0.043(3) Uani 1 1 d . . . . .
H16A H 0.0509 0.7459 0.4290 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.0626 0.7815 0.4885 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.0924 0.7664 0.4603 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.0114(3) 0.9023(7) 0.4199(5) 0.045(3) Uani 1 1 d . . . . .
H17A H 0.0065 0.9530 0.4074 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.0096 0.8978 0.4564 0.068 Uiso 1 1 calc GR . . . .
H17C H -0.0064 0.8699 0.3947 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.1351(3) 0.8677(5) 0.5665(4) 0.038(3) Uani 1 1 d . . . . .
H18A H 0.1191 0.8254 0.5624 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.1459 0.8801 0.6052 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.1544 0.8559 0.5519 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.0719(3) 0.9708(8) 0.5584(5) 0.048(3) Uani 1 1 d . . . . .
H19A H 0.0554 1.0074 0.5356 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.0832 0.9903 0.5952 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.0584 0.9263 0.5599 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.1407(3) 1.0303(6) 0.5450(4) 0.030(2) Uani 1 1 d . . . . .
H20A H 0.1286 1.0730 0.5241 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.1622 1.0185 0.5356 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.1480 1.0412 0.5840 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.1624(3) 1.2175(7) 0.5027(6) 0.058(4) Uani 1 1 d . . . . .
H21A H 0.1569 1.2092 0.5362 0.087 Uiso 1 1 calc GR . . . .
H21B H 0.1794 1.2584 0.5082 0.087 Uiso 1 1 calc GR . . . .
H21C H 0.1733 1.1733 0.4936 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.0928(4) 1.3094(7) 0.4723(5) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.0726 1.3296 0.4422 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.1092 1.3491 0.4907 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.0835 1.2850 0.4982 0.077 Uiso 1 1 calc GR . . . .
C23 C 0.1310(4) 1.2874(7) 0.3875(5) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.1438 1.2527 0.3718 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.1466 1.3296 0.4024 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.1089 1.3040 0.3590 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.0210(3) 1.1548(8) 0.4373(5) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.0298 1.1141 0.4629 0.081 Uiso 1 1 calc GR . . . .
H24B H -0.0048 1.1477 0.4168 0.081 Uiso 1 1 calc GR . . . .
H24C H 0.0244 1.2009 0.4576 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.0291(3) 1.2342(6) 0.3369(5) 0.045(3) Uani 1 1 d . . . . .
H25A H 0.0365 1.2815 0.3548 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.0026 1.2312 0.3228 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.0384 1.2293 0.3067 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.0376(3) 1.0666(6) 0.3474(5) 0.042(3) Uani 1 1 d . . . . .
H26A H 0.0519 1.0639 0.3231 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.0118 1.0642 0.3258 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.0439 1.0254 0.3729 0.063 Uiso 1 1 calc GR . . . .
Ce2 Ce 0.12011(2) 0.53895(3) 0.19787(2) 0.02000(19) Uani 1 1 d . . . . .
Si8 Si 0.20058(8) 0.37048(15) 0.25797(11) 0.0252(6) Uani 1 1 d . . . . .
Si9 Si 0.23743(7) 0.57637(15) 0.28214(10) 0.0248(6) Uani 1 1 d . . . . .
Si10 Si 0.11435(8) 0.54764(17) 0.35837(11) 0.0301(7) Uani 1 1 d . U . . .
Si11 Si 0.12169(9) 0.74074(16) 0.18036(12) 0.0331(7) Uani 1 1 d . . . . .
Si12 Si 0.05002(9) 0.66076(17) 0.16290(12) 0.0341(7) Uani 1 1 d . . . . .
Si13 Si 0.10862(8) 0.45125(15) 0.08128(10) 0.0261(6) Uani 1 1 d . . . . .
Si14 Si 0.05872(8) 0.37880(17) 0.13616(11) 0.0302(7) Uani 1 1 d . . . . .
N3 N 0.0968(2) 0.6604(5) 0.1776(3) 0.035(2) Uani 1 1 d . . . . .
N4 N 0.0915(2) 0.4419(4) 0.1352(3) 0.0279(19) Uani 1 1 d . . . . .
C27 C 0.1799(3) 0.4585(5) 0.2743(3) 0.0208(15) Uani 1 1 d . U . . .
C28 C 0.1921(3) 0.5349(5) 0.2800(4) 0.0219(15) Uani 1 1 d . U . . .
C29 C 0.1685(2) 0.5741(5) 0.3046(3) 0.0210(14) Uani 1 1 d . U . . .
H29 H 0.1707 0.6246 0.3137 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1417(3) 0.5253(5) 0.3130(4) 0.0218(14) Uani 1 1 d . U . . .
C31 C 0.1500(3) 0.4550(5) 0.2958(3) 0.0215(15) Uani 1 1 d . U . . .
H31 H 0.1375 0.4113 0.2982 0.026 Uiso 1 1 calc R . . . .
C32 C 0.2344(3) 0.3284(6) 0.3221(4) 0.039(3) Uani 1 1 d . . . . .
H32A H 0.2555 0.3605 0.3360 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.2420 0.2804 0.3134 0.058 Uiso 1 1 calc GR . . . .
H32C H 0.2229 0.3229 0.3499 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.1626(3) 0.3011(6) 0.2291(5) 0.044(3) Uani 1 1 d . . . . .
H33A H 0.1537 0.2847 0.2580 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.1719 0.2590 0.2146 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.1428 0.3239 0.1998 0.066 Uiso 1 1 calc GR . . . .
C34 C 0.2245(3) 0.3865(6) 0.2064(4) 0.036(3) Uani 1 1 d . . . . .
H34A H 0.2090 0.4162 0.1762 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.2293 0.3394 0.1923 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.2474 0.4123 0.2240 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.2760(3) 0.5185(7) 0.3309(4) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.2718 0.5124 0.3656 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.2992 0.5434 0.3373 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.2765 0.4704 0.3146 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.2453(3) 0.5822(6) 0.2137(4) 0.033(2) Uani 1 1 d . . . . .
H36A H 0.2413 0.5340 0.1961 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.2703 0.5979 0.2197 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.2285 0.6177 0.1901 0.050 Uiso 1 1 calc GR . . . .
C37 C 0.2418(3) 0.6725(6) 0.3125(5) 0.042(3) Uani 1 1 d . . . . .
H37A H 0.2229 0.7040 0.2884 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.2656 0.6926 0.3162 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.2390 0.6702 0.3484 0.064 Uiso 1 1 calc GR . . . .
C38 C 0.0756(3) 0.4811(7) 0.3481(4) 0.036(2) Uani 1 1 d . U . . .
H38A H 0.0578 0.4876 0.3116 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.0640 0.4904 0.3754 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.0849 0.4309 0.3521 0.054 Uiso 1 1 calc GR . . . .
C39 C 0.1477(4) 0.5408(9) 0.4311(5) 0.068(4) Uani 1 1 d . U . . .
H39A H 0.1720 0.5304 0.4302 0.102 Uiso 1 1 calc GR . . . .
H39B H 0.1401 0.5013 0.4504 0.102 Uiso 1 1 calc GR . . . .
H39C H 0.1480 0.5872 0.4501 0.102 Uiso 1 1 calc GR . . . .
C40 C 0.0955(4) 0.6439(7) 0.3457(5) 0.050(3) Uani 1 1 d . U . . .
H40A H 0.1143 0.6774 0.3429 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.0876 0.6591 0.3759 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.0749 0.6451 0.3116 0.075 Uiso 1 1 calc GR . . . .
C41 C 0.1665(3) 0.7173(7) 0.1692(6) 0.051(3) Uani 1 1 d . . . . .
H41A H 0.1798 0.6809 0.1962 0.077 Uiso 1 1 calc GR . . . .
H41B H 0.1812 0.7616 0.1733 0.077 Uiso 1 1 calc GR . . . .
H41C H 0.1614 0.6973 0.1325 0.077 Uiso 1 1 calc GR . . . .
C42 C 0.1340(4) 0.7888(6) 0.2498(5) 0.050(3) Uani 1 1 d . . . . .
H42A H 0.1118 0.7999 0.2576 0.075 Uiso 1 1 calc GR . . . .
H42B H 0.1470 0.8343 0.2489 0.075 Uiso 1 1 calc GR . . . .
H42C H 0.1495 0.7566 0.2782 0.075 Uiso 1 1 calc GR . . . .
C43 C 0.0978(4) 0.8122(6) 0.1256(5) 0.053(3) Uani 1 1 d . . . . .
H43A H 0.0894 0.7886 0.0897 0.080 Uiso 1 1 calc GR . . . .
H43B H 0.1148 0.8514 0.1257 0.080 Uiso 1 1 calc GR . . . .
H43C H 0.0770 0.8327 0.1335 0.080 Uiso 1 1 calc GR . . . .
C44 C 0.0319(4) 0.7372(7) 0.1964(5) 0.049(3) Uani 1 1 d . . . . .
H44A H 0.0419 0.7319 0.2361 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.0054 0.7343 0.1844 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.0391 0.7847 0.1859 0.073 Uiso 1 1 calc GR . . . .
C45 C 0.0239(4) 0.6596(8) 0.0873(5) 0.059(4) Uani 1 1 d . . . . .
H45A H 0.0337 0.6216 0.0698 0.089 Uiso 1 1 calc GR . . . .
H45B H 0.0260 0.7074 0.0716 0.089 Uiso 1 1 calc GR . . . .
H45C H -0.0017 0.6493 0.0814 0.089 Uiso 1 1 calc GR . . . .
C46 C 0.0388(3) 0.5706(6) 0.1920(5) 0.047(3) Uani 1 1 d . . . . .
H46A H 0.0440 0.5292 0.1719 0.070 Uiso 1 1 calc GR . . . .
H46B H 0.0131 0.5701 0.1883 0.070 Uiso 1 1 calc GR . . . .
H46C H 0.0537 0.5667 0.2306 0.070 Uiso 1 1 calc GR . . . .
C47 C 0.1419(3) 0.5347(6) 0.0994(4) 0.033(3) Uani 1 1 d . . . . .
H47A H 0.1612 0.5256 0.1343 0.050 Uiso 1 1 calc GR . . . .
H47B H 0.1287 0.5791 0.1022 0.050 Uiso 1 1 calc GR . . . .
H47C H 0.1527 0.5411 0.0709 0.050 Uiso 1 1 calc GR . . . .
C48 C 0.0718(4) 0.4756(8) 0.0135(4) 0.048(3) Uani 1 1 d . . . . .
H48A H 0.0560 0.5136 0.0197 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.0574 0.4319 -0.0016 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.0832 0.4936 -0.0122 0.072 Uiso 1 1 calc GR . . . .
C49 C 0.1366(3) 0.3704(6) 0.0715(4) 0.039(3) Uani 1 1 d . . . . .
H49A H 0.1510 0.3856 0.0491 0.058 Uiso 1 1 calc GR . . . .
H49B H 0.1204 0.3304 0.0534 0.058 Uiso 1 1 calc GR . . . .
H49C H 0.1528 0.3537 0.1071 0.058 Uiso 1 1 calc GR . . . .
C50 C 0.0598(3) 0.3677(6) 0.2096(4) 0.039(3) Uani 1 1 d . . . . .
H50A H 0.0641 0.4154 0.2279 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.0792 0.3339 0.2290 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.0365 0.3480 0.2096 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.0657(4) 0.2841(6) 0.1104(5) 0.049(3) Uani 1 1 d . . . . .
H51A H 0.0914 0.2708 0.1255 0.074 Uiso 1 1 calc GR . . . .
H51B H 0.0581 0.2848 0.0705 0.074 Uiso 1 1 calc GR . . . .
H51C H 0.0512 0.2481 0.1218 0.074 Uiso 1 1 calc GR . . . .
C52 C 0.0117(3) 0.4072(7) 0.0911(5) 0.046(3) Uani 1 1 d . . . . .
H52A H -0.0064 0.3773 0.0997 0.069 Uiso 1 1 calc GR . . . .
H52B H 0.0093 0.4001 0.0528 0.069 Uiso 1 1 calc GR . . . .
H52C H 0.0078 0.4589 0.0975 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si5 3.264(3) . ?
Ce1 Si7 3.346(3) . ?
Ce1 N1 2.355(8) . ?
Ce1 N2 2.350(7) . ?
Ce1 C1 2.868(9) . ?
Ce1 C2 2.879(9) . ?
Ce1 C3 2.802(9) . ?
Ce1 C4 2.779(9) . ?
Ce1 C5 2.803(9) . ?
Si1 C1 1.881(9) . ?
Si1 C6 1.865(12) . ?
Si1 C7 1.858(10) . ?
Si1 C8 1.880(11) . ?
Si2 C2 1.859(9) . ?
Si2 C9 1.874(10) . ?
Si2 C10 1.875(12) . ?
Si2 C11 1.859(12) . ?
Si3 C4 1.870(9) . ?
Si3 C12 1.879(13) . ?
Si3 C13 1.859(11) . ?
Si3 C14 1.844(13) . ?
Si4 N1 1.720(8) . ?
Si4 C15 1.887(11) . ?
Si4 C16 1.851(11) . ?
Si4 C17 1.878(12) . ?
Si5 N1 1.706(7) . ?
Si5 C18 1.852(10) . ?
Si5 C19 1.851(12) . ?
Si5 C20 1.881(10) . ?
Si6 N2 1.705(8) . ?
Si6 C21 1.879(13) . ?
Si6 C22 1.868(13) . ?
Si6 C23 1.877(11) . ?
Si7 N2 1.727(8) . ?
Si7 C24 1.888(12) . ?
Si7 C25 1.853(10) . ?
Si7 C26 1.901(12) . ?
C1 C2 1.458(13) . ?
C1 C5 1.423(12) . ?
C2 C3 1.438(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.448(13) . ?
C4 C5 1.399(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Ce2 Si12 3.344(3) . ?
Ce2 Si13 3.264(3) . ?
Ce2 N3 2.343(8) . ?
Ce2 N4 2.367(8) . ?
Ce2 C27 2.853(9) . ?
Ce2 C28 2.852(9) . ?
Ce2 C29 2.806(8) . ?
Ce2 C30 2.786(9) . ?
Ce2 C31 2.811(9) . ?
Si8 C27 1.874(9) . ?
Si8 C32 1.871(10) . ?
Si8 C33 1.868(12) . ?
Si8 C34 1.866(10) . ?
Si9 C28 1.879(10) . ?
Si9 C35 1.890(11) . ?
Si9 C36 1.878(9) . ?
Si9 C37 1.872(11) . ?
Si10 C30 1.853(10) . ?
Si10 C38 1.854(11) . ?
Si10 C39 1.872(13) . ?
Si10 C40 1.856(12) . ?
Si11 N3 1.715(10) . ?
Si11 C41 1.887(12) . ?
Si11 C42 1.883(11) . ?
Si11 C43 1.890(11) . ?
Si12 N3 1.708(10) . ?
Si12 C44 1.869(11) . ?
Si12 C45 1.852(12) . ?
Si12 C46 1.886(12) . ?
Si13 N4 1.724(9) . ?
Si13 C47 1.920(11) . ?
Si13 C48 1.881(11) . ?
Si13 C49 1.869(11) . ?
Si14 N4 1.699(8) . ?
Si14 C50 1.875(10) . ?
Si14 C51 1.872(12) . ?
Si14 C52 1.856(11) . ?
C27 C28 1.437(13) . ?
C27 C31 1.435(14) . ?
C28 C29 1.445(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.422(14) . ?
C30 C31 1.404(13) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
Si5 Ce1 Si7 102.97(7) . . ?
N1 Ce1 Si5 30.18(18) . . ?
N1 Ce1 Si7 99.4(2) . . ?
N1 Ce1 C1 126.9(3) . . ?
N1 Ce1 C2 100.3(3) . . ?
N1 Ce1 C3 99.2(3) . . ?
N1 Ce1 C4 124.6(3) . . ?
N1 Ce1 C5 146.1(3) . . ?
N2 Ce1 Si5 108.56(19) . . ?
N2 Ce1 Si7 29.2(2) . . ?
N2 Ce1 N1 119.0(3) . . ?
N2 Ce1 C1 111.7(3) . . ?
N2 Ce1 C2 140.3(3) . . ?
N2 Ce1 C3 135.2(3) . . ?
N2 Ce1 C4 105.1(3) . . ?
N2 Ce1 C5 94.2(3) . . ?
C1 Ce1 Si5 118.50(18) . . ?
C1 Ce1 Si7 133.59(18) . . ?
C1 Ce1 C2 29.4(3) . . ?
C2 Ce1 Si5 102.92(18) . . ?
C2 Ce1 Si7 153.59(18) . . ?
C3 Ce1 Si5 116.18(19) . . ?
C3 Ce1 Si7 129.32(19) . . ?
C3 Ce1 C1 48.2(3) . . ?
C3 Ce1 C2 29.3(3) . . ?
C3 Ce1 C5 47.7(3) . . ?
C4 Ce1 Si5 146.2(2) . . ?
C4 Ce1 Si7 104.6(2) . . ?
C4 Ce1 C1 48.8(3) . . ?
C4 Ce1 C2 49.3(3) . . ?
C4 Ce1 C3 30.1(3) . . ?
C4 Ce1 C5 29.0(3) . . ?
C5 Ce1 Si5 147.46(18) . . ?
C5 Ce1 Si7 107.98(19) . . ?
C5 Ce1 C1 29.0(2) . . ?
C5 Ce1 C2 48.0(3) . . ?
C6 Si1 C1 109.7(5) . . ?
C6 Si1 C8 106.7(6) . . ?
C7 Si1 C1 116.4(5) . . ?
C7 Si1 C6 107.5(5) . . ?
C7 Si1 C8 108.9(5) . . ?
C8 Si1 C1 107.2(5) . . ?
C2 Si2 C9 114.1(5) . . ?
C2 Si2 C10 109.0(5) . . ?
C2 Si2 C11 109.8(5) . . ?
C9 Si2 C10 108.6(6) . . ?
C11 Si2 C9 108.2(5) . . ?
C11 Si2 C10 107.0(6) . . ?
C4 Si3 C12 105.7(5) . . ?
C13 Si3 C4 113.1(5) . . ?
C13 Si3 C12 107.6(6) . . ?
C14 Si3 C4 110.5(5) . . ?
C14 Si3 C12 110.0(7) . . ?
C14 Si3 C13 109.7(6) . . ?
N1 Si4 C15 109.8(4) . . ?
N1 Si4 C16 113.5(5) . . ?
N1 Si4 C17 112.4(5) . . ?
C16 Si4 C15 106.0(5) . . ?
C16 Si4 C17 105.7(6) . . ?
C17 Si4 C15 109.2(5) . . ?
N1 Si5 C18 115.3(4) . . ?
N1 Si5 C19 113.7(5) . . ?
N1 Si5 C20 106.9(4) . . ?
C18 Si5 Ce1 127.9(4) . . ?
C18 Si5 C20 106.1(5) . . ?
C19 Si5 Ce1 123.7(4) . . ?
C19 Si5 C18 108.4(6) . . ?
C19 Si5 C20 105.8(6) . . ?
C20 Si5 Ce1 63.0(3) . . ?
N2 Si6 C21 108.5(5) . . ?
N2 Si6 C22 114.0(5) . . ?
N2 Si6 C23 111.0(5) . . ?
C22 Si6 C21 106.8(6) . . ?
C22 Si6 C23 107.8(6) . . ?
C23 Si6 C21 108.6(6) . . ?
N2 Si7 C24 112.6(5) . . ?
N2 Si7 C25 115.7(5) . . ?
N2 Si7 C26 105.9(4) . . ?
C24 Si7 Ce1 112.1(4) . . ?
C24 Si7 C26 106.2(6) . . ?
C25 Si7 Ce1 138.8(4) . . ?
C25 Si7 C24 108.7(6) . . ?
C25 Si7 C26 107.2(5) . . ?
C26 Si7 Ce1 66.2(3) . . ?
Si4 N1 Ce1 130.0(4) . . ?
Si5 N1 Ce1 105.9(4) . . ?
Si5 N1 Si4 123.8(5) . . ?
Si6 N2 Ce1 128.5(4) . . ?
Si6 N2 Si7 122.1(5) . . ?
Si7 N2 Ce1 109.3(4) . . ?
Si1 C1 Ce1 130.0(4) . . ?
C2 C1 Ce1 75.7(5) . . ?
C2 C1 Si1 130.0(7) . . ?
C5 C1 Ce1 73.0(5) . . ?
C5 C1 Si1 120.9(7) . . ?
C5 C1 C2 106.7(7) . . ?
Si2 C2 Ce1 126.1(4) . . ?
C1 C2 Ce1 74.9(5) . . ?
C1 C2 Si2 133.2(7) . . ?
C3 C2 Ce1 72.4(5) . . ?
C3 C2 Si2 119.7(6) . . ?
C3 C2 C1 106.1(7) . . ?
Ce1 C3 H3 114.5 . . ?
C2 C3 Ce1 78.3(5) . . ?
C2 C3 H3 125.0 . . ?
C2 C3 C4 110.0(8) . . ?
C4 C3 Ce1 74.1(5) . . ?
C4 C3 H3 125.0 . . ?
Si3 C4 Ce1 128.1(5) . . ?
C3 C4 Ce1 75.8(5) . . ?
C3 C4 Si3 125.5(7) . . ?
C5 C4 Ce1 76.5(5) . . ?
C5 C4 Si3 126.1(7) . . ?
C5 C4 C3 105.5(8) . . ?
Ce1 C5 H5 115.0 . . ?
C1 C5 Ce1 78.0(5) . . ?
C1 C5 H5 124.1 . . ?
C4 C5 Ce1 74.5(5) . . ?
C4 C5 C1 111.8(8) . . ?
C4 C5 H5 124.1 . . ?
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 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si7 C24 H24A 109.5 . . ?
Si7 C24 H24B 109.5 . . ?
Si7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si7 C25 H25A 109.5 . . ?
Si7 C25 H25B 109.5 . . ?
Si7 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si13 Ce2 Si12 102.80(7) . . ?
N3 Ce2 Si12 28.6(2) . . ?
N3 Ce2 Si13 108.8(2) . . ?
N3 Ce2 N4 118.4(3) . . ?
N3 Ce2 C27 141.2(3) . . ?
N3 Ce2 C28 112.9(3) . . ?
N3 Ce2 C29 94.9(3) . . ?
N3 Ce2 C30 105.7(3) . . ?
N3 Ce2 C31 134.7(3) . . ?
N4 Ce2 Si12 98.6(2) . . ?
N4 Ce2 Si13 30.7(2) . . ?
N4 Ce2 C27 100.1(3) . . ?
N4 Ce2 C28 126.4(3) . . ?
N4 Ce2 C29 145.8(3) . . ?
N4 Ce2 C30 123.7(3) . . ?
N4 Ce2 C31 99.6(3) . . ?
C27 Ce2 Si12 154.43(18) . . ?
C27 Ce2 Si13 102.21(18) . . ?
C28 Ce2 Si12 134.92(19) . . ?
C28 Ce2 Si13 117.28(19) . . ?
C28 Ce2 C27 29.2(3) . . ?
C29 Ce2 Si12 108.87(19) . . ?
C29 Ce2 Si13 146.76(19) . . ?
C29 Ce2 C27 48.0(3) . . ?
C29 Ce2 C28 29.6(3) . . ?
C29 Ce2 C31 46.9(3) . . ?
C30 Ce2 Si12 105.4(2) . . ?
C30 Ce2 Si13 145.3(2) . . ?
C30 Ce2 C27 49.4(3) . . ?
C30 Ce2 C28 49.6(3) . . ?
C30 Ce2 C29 29.5(3) . . ?
C30 Ce2 C31 29.1(3) . . ?
C31 Ce2 Si12 129.5(2) . . ?
C31 Ce2 Si13 116.40(19) . . ?
C31 Ce2 C27 29.3(3) . . ?
C31 Ce2 C28 47.8(3) . . ?
C32 Si8 C27 111.3(5) . . ?
C33 Si8 C27 108.3(5) . . ?
C33 Si8 C32 107.3(5) . . ?
C34 Si8 C27 112.0(5) . . ?
C34 Si8 C32 108.7(5) . . ?
C34 Si8 C33 109.2(5) . . ?
C28 Si9 C35 108.4(4) . . ?
C36 Si9 C28 115.8(4) . . ?
C36 Si9 C35 107.9(5) . . ?
C37 Si9 C28 109.1(5) . . ?
C37 Si9 C35 106.9(5) . . ?
C37 Si9 C36 108.4(5) . . ?
C30 Si10 C38 111.8(5) . . ?
C30 Si10 C39 105.3(5) . . ?
C30 Si10 C40 111.2(5) . . ?
C38 Si10 C39 110.2(6) . . ?
C38 Si10 C40 109.0(6) . . ?
C40 Si10 C39 109.3(6) . . ?
N3 Si11 C41 109.4(5) . . ?
N3 Si11 C42 112.3(5) . . ?
N3 Si11 C43 114.3(5) . . ?
C41 Si11 C43 106.2(6) . . ?
C42 Si11 C41 107.0(6) . . ?
C42 Si11 C43 107.1(6) . . ?
N3 Si12 C44 115.4(5) . . ?
N3 Si12 C45 112.9(5) . . ?
N3 Si12 C46 105.9(5) . . ?
C44 Si12 Ce2 138.3(4) . . ?
C44 Si12 C46 106.0(6) . . ?
C45 Si12 Ce2 112.1(4) . . ?
C45 Si12 C44 109.3(6) . . ?
C45 Si12 C46 106.7(6) . . ?
C46 Si12 Ce2 66.9(4) . . ?
N4 Si13 C47 106.6(4) . . ?
N4 Si13 C48 112.8(5) . . ?
N4 Si13 C49 115.1(5) . . ?
C47 Si13 Ce2 62.1(3) . . ?
C48 Si13 Ce2 123.9(4) . . ?
C48 Si13 C47 106.0(6) . . ?
C49 Si13 Ce2 126.0(4) . . ?
C49 Si13 C47 105.5(5) . . ?
C49 Si13 C48 110.1(5) . . ?
N4 Si14 C50 108.7(4) . . ?
N4 Si14 C51 113.7(5) . . ?
N4 Si14 C52 112.3(5) . . ?
C51 Si14 C50 107.4(5) . . ?
C52 Si14 C50 109.7(5) . . ?
C52 Si14 C51 104.8(6) . . ?
Si11 N3 Ce2 127.1(5) . . ?
Si12 N3 Ce2 110.3(4) . . ?
Si12 N3 Si11 122.5(5) . . ?
Si13 N4 Ce2 104.7(4) . . ?
Si14 N4 Ce2 131.0(4) . . ?
Si14 N4 Si13 124.1(5) . . ?
Si8 C27 Ce2 125.2(4) . . ?
C28 C27 Ce2 75.4(5) . . ?
C28 C27 Si8 132.5(7) . . ?
C31 C27 Ce2 73.7(5) . . ?
C31 C27 Si8 120.3(7) . . ?
C31 C27 C28 106.1(8) . . ?
Si9 C28 Ce2 132.1(4) . . ?
C27 C28 Ce2 75.5(5) . . ?
C27 C28 Si9 130.2(7) . . ?
C27 C28 C29 106.1(8) . . ?
C29 C28 Ce2 73.4(5) . . ?
C29 C28 Si9 120.4(7) . . ?
Ce2 C29 H29 115.8 . . ?
C28 C29 Ce2 77.0(5) . . ?
C28 C29 H29 124.4 . . ?
C30 C29 Ce2 74.5(5) . . ?
C30 C29 C28 111.1(8) . . ?
C30 C29 H29 124.4 . . ?
Si10 C30 Ce2 127.7(4) . . ?
C29 C30 Ce2 76.0(5) . . ?
C29 C30 Si10 123.8(7) . . ?
C31 C30 Ce2 76.5(5) . . ?
C31 C30 Si10 128.7(8) . . ?
C31 C30 C29 104.5(8) . . ?
Ce2 C31 H31 116.2 . . ?
C27 C31 Ce2 77.0(5) . . ?
C27 C31 H31 123.9 . . ?
C30 C31 Ce2 74.5(5) . . ?
C30 C31 C27 112.2(8) . . ?
C30 C31 H31 123.9 . . ?
Si8 C32 H32A 109.5 . . ?
Si8 C32 H32B 109.5 . . ?
Si8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si8 C33 H33A 109.5 . . ?
Si8 C33 H33B 109.5 . . ?
Si8 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si9 C35 H35A 109.5 . . ?
Si9 C35 H35B 109.5 . . ?
Si9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si9 C37 H37A 109.5 . . ?
Si9 C37 H37B 109.5 . . ?
Si9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si10 C40 H40A 109.5 . . ?
Si10 C40 H40B 109.5 . . ?
Si10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si11 C41 H41A 109.5 . . ?
Si11 C41 H41B 109.5 . . ?
Si11 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si11 C42 H42A 109.5 . . ?
Si11 C42 H42B 109.5 . . ?
Si11 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si11 C43 H43A 109.5 . . ?
Si11 C43 H43B 109.5 . . ?
Si11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si12 C44 H44A 109.5 . . ?
Si12 C44 H44B 109.5 . . ?
Si12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si12 C45 H45A 109.5 . . ?
Si12 C45 H45B 109.5 . . ?
Si12 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si12 C46 H46A 109.5 . . ?
Si12 C46 H46B 109.5 . . ?
Si12 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si13 C47 H47A 109.5 . . ?
Si13 C47 H47B 109.5 . . ?
Si13 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si13 C48 H48A 109.5 . . ?
Si13 C48 H48B 109.5 . . ?
Si13 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si13 C49 H49A 109.5 . . ?
Si13 C49 H49B 109.5 . . ?
Si13 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si14 C50 H50A 109.5 . . ?
Si14 C50 H50B 109.5 . . ?
Si14 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si14 C51 H51A 109.5 . . ?
Si14 C51 H51B 109.5 . . ?
Si14 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si14 C52 H52A 109.5 . . ?
Si14 C52 H52B 109.5 . . ?
Si14 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 Si5 N1 Si4 -174.5(8) . . . . ?
Ce1 Si7 N2 Si6 176.4(7) . . . . ?
Ce1 C1 C2 Si2 -125.7(8) . . . . ?
Ce1 C1 C2 C3 66.2(6) . . . . ?
Ce1 C1 C5 C4 -67.8(7) . . . . ?
Ce1 C2 C3 C4 68.1(7) . . . . ?
Ce1 C3 C4 Si3 -126.9(8) . . . . ?
Ce1 C3 C4 C5 71.3(6) . . . . ?
Ce1 C4 C5 C1 69.9(7) . . . . ?
Si1 C1 C2 Ce1 130.7(7) . . . . ?
Si1 C1 C2 Si2 5.1(13) . . . . ?
Si1 C1 C2 C3 -163.1(7) . . . . ?
Si1 C1 C5 Ce1 -126.9(6) . . . . ?
Si1 C1 C5 C4 165.4(7) . . . . ?
Si2 C2 C3 Ce1 122.0(6) . . . . ?
Si2 C2 C3 C4 -169.9(7) . . . . ?
Si3 C4 C5 Ce1 127.5(8) . . . . ?
Si3 C4 C5 C1 -162.5(7) . . . . ?
C1 C2 C3 Ce1 -67.9(6) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C2 C1 C5 Ce1 68.8(6) . . . . ?
C2 C1 C5 C4 1.1(10) . . . . ?
C2 C3 C4 Ce1 -70.9(7) . . . . ?
C2 C3 C4 Si3 162.2(7) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 Ce1 -70.9(6) . . . . ?
C3 C4 C5 C1 -0.9(11) . . . . ?
C5 C1 C2 Ce1 -66.9(6) . . . . ?
C5 C1 C2 Si2 167.4(8) . . . . ?
C5 C1 C2 C3 -0.7(10) . . . . ?
C6 Si1 C1 Ce1 157.6(5) . . . . ?
C6 Si1 C1 C2 51.1(9) . . . . ?
C6 Si1 C1 C5 -109.1(8) . . . . ?
C7 Si1 C1 Ce1 35.3(7) . . . . ?
C7 Si1 C1 C2 -71.3(9) . . . . ?
C7 Si1 C1 C5 128.5(8) . . . . ?
C8 Si1 C1 Ce1 -86.8(6) . . . . ?
C8 Si1 C1 C2 166.6(8) . . . . ?
C8 Si1 C1 C5 6.4(9) . . . . ?
C9 Si2 C2 Ce1 -67.2(7) . . . . ?
C9 Si2 C2 C1 36.8(11) . . . . ?
C9 Si2 C2 C3 -156.4(8) . . . . ?
C10 Si2 C2 Ce1 171.3(6) . . . . ?
C10 Si2 C2 C1 -84.7(10) . . . . ?
C10 Si2 C2 C3 82.1(9) . . . . ?
C11 Si2 C2 Ce1 54.4(7) . . . . ?
C11 Si2 C2 C1 158.4(9) . . . . ?
C11 Si2 C2 C3 -34.8(9) . . . . ?
C12 Si3 C4 Ce1 175.2(7) . . . . ?
C12 Si3 C4 C3 -84.5(10) . . . . ?
C12 Si3 C4 C5 73.5(11) . . . . ?
C13 Si3 C4 Ce1 -67.2(7) . . . . ?
C13 Si3 C4 C3 33.0(10) . . . . ?
C13 Si3 C4 C5 -169.0(9) . . . . ?
C14 Si3 C4 Ce1 56.3(7) . . . . ?
C14 Si3 C4 C3 156.5(9) . . . . ?
C14 Si3 C4 C5 -45.4(11) . . . . ?
C15 Si4 N1 Ce1 24.1(7) . . . . ?
C15 Si4 N1 Si5 -162.9(6) . . . . ?
C16 Si4 N1 Ce1 142.5(6) . . . . ?
C16 Si4 N1 Si5 -44.5(8) . . . . ?
C17 Si4 N1 Ce1 -97.7(6) . . . . ?
C17 Si4 N1 Si5 75.3(7) . . . . ?
C18 Si5 N1 Ce1 -119.3(5) . . . . ?
C18 Si5 N1 Si4 66.2(7) . . . . ?
C19 Si5 N1 Ce1 114.7(5) . . . . ?
C19 Si5 N1 Si4 -59.8(8) . . . . ?
C20 Si5 N1 Ce1 -1.6(5) . . . . ?
C20 Si5 N1 Si4 -176.1(6) . . . . ?
C21 Si6 N2 Ce1 -28.4(7) . . . . ?
C21 Si6 N2 Si7 156.0(6) . . . . ?
C22 Si6 N2 Ce1 -147.2(6) . . . . ?
C22 Si6 N2 Si7 37.1(7) . . . . ?
C23 Si6 N2 Ce1 90.8(6) . . . . ?
C23 Si6 N2 Si7 -84.8(7) . . . . ?
C24 Si7 N2 Ce1 98.3(6) . . . . ?
C24 Si7 N2 Si6 -85.3(7) . . . . ?
C25 Si7 N2 Ce1 -135.8(5) . . . . ?
C25 Si7 N2 Si6 40.6(7) . . . . ?
C26 Si7 N2 Ce1 -17.3(5) . . . . ?
C26 Si7 N2 Si6 159.1(6) . . . . ?
Ce2 Si12 N3 Si11 -176.6(8) . . . . ?
Ce2 Si13 N4 Si14 175.9(8) . . . . ?
Ce2 C27 C28 Si9 -133.5(7) . . . . ?
Ce2 C27 C28 C29 67.6(6) . . . . ?
Ce2 C27 C31 C30 -67.0(6) . . . . ?
Ce2 C28 C29 C30 67.5(6) . . . . ?
Ce2 C29 C30 Si10 -126.3(7) . . . . ?
Ce2 C29 C30 C31 71.7(6) . . . . ?
Ce2 C30 C31 C27 68.5(6) . . . . ?
Si8 C27 C28 Ce2 124.6(7) . . . . ?
Si8 C27 C28 Si9 -8.9(13) . . . . ?
Si8 C27 C28 C29 -167.8(7) . . . . ?
Si8 C27 C31 Ce2 -121.6(6) . . . . ?
Si8 C27 C31 C30 171.4(6) . . . . ?
Si9 C28 C29 Ce2 129.6(6) . . . . ?
Si9 C28 C29 C30 -162.9(6) . . . . ?
Si10 C30 C31 Ce2 127.9(8) . . . . ?
Si10 C30 C31 C27 -163.6(7) . . . . ?
C27 C28 C29 Ce2 -69.0(6) . . . . ?
C27 C28 C29 C30 -1.5(10) . . . . ?
C28 C27 C31 Ce2 69.0(6) . . . . ?
C28 C27 C31 C30 2.0(10) . . . . ?
C28 C29 C30 Ce2 -69.1(6) . . . . ?
C28 C29 C30 Si10 164.6(6) . . . . ?
C28 C29 C30 C31 2.7(10) . . . . ?
C29 C30 C31 Ce2 -71.4(6) . . . . ?
C29 C30 C31 C27 -2.9(10) . . . . ?
C31 C27 C28 Ce2 -67.9(6) . . . . ?
C31 C27 C28 Si9 158.7(7) . . . . ?
C31 C27 C28 C29 -0.3(9) . . . . ?
C32 Si8 C27 Ce2 -171.6(5) . . . . ?
C32 Si8 C27 C28 85.2(9) . . . . ?
C32 Si8 C27 C31 -80.8(8) . . . . ?
C33 Si8 C27 Ce2 -53.9(7) . . . . ?
C33 Si8 C27 C28 -157.0(8) . . . . ?
C33 Si8 C27 C31 36.9(8) . . . . ?
C34 Si8 C27 Ce2 66.5(6) . . . . ?
C34 Si8 C27 C28 -36.6(10) . . . . ?
C34 Si8 C27 C31 157.3(7) . . . . ?
C35 Si9 C28 Ce2 -154.7(6) . . . . ?
C35 Si9 C28 C27 -46.0(9) . . . . ?
C35 Si9 C28 C29 110.4(8) . . . . ?
C36 Si9 C28 Ce2 -33.3(7) . . . . ?
C36 Si9 C28 C27 75.4(9) . . . . ?
C36 Si9 C28 C29 -128.2(7) . . . . ?
C37 Si9 C28 Ce2 89.3(6) . . . . ?
C37 Si9 C28 C27 -162.1(8) . . . . ?
C37 Si9 C28 C29 -5.7(9) . . . . ?
C38 Si10 C30 Ce2 69.3(7) . . . . ?
C38 Si10 C30 C29 168.0(8) . . . . ?
C38 Si10 C30 C31 -34.6(10) . . . . ?
C39 Si10 C30 Ce2 -170.9(7) . . . . ?
C39 Si10 C30 C29 -72.3(9) . . . . ?
C39 Si10 C30 C31 85.1(10) . . . . ?
C40 Si10 C30 Ce2 -52.7(7) . . . . ?
C40 Si10 C30 C29 46.0(9) . . . . ?
C40 Si10 C30 C31 -156.7(8) . . . . ?
C41 Si11 N3 Ce2 26.3(7) . . . . ?
C41 Si11 N3 Si12 -157.7(6) . . . . ?
C42 Si11 N3 Ce2 -92.4(7) . . . . ?
C42 Si11 N3 Si12 83.6(7) . . . . ?
C43 Si11 N3 Ce2 145.2(6) . . . . ?
C43 Si11 N3 Si12 -38.8(8) . . . . ?
C44 Si12 N3 Ce2 135.5(5) . . . . ?
C44 Si12 N3 Si11 -41.1(8) . . . . ?
C45 Si12 N3 Ce2 -97.8(6) . . . . ?
C45 Si12 N3 Si11 85.6(8) . . . . ?
C46 Si12 N3 Ce2 18.5(6) . . . . ?
C46 Si12 N3 Si11 -158.0(6) . . . . ?
C47 Si13 N4 Ce2 0.1(5) . . . . ?
C47 Si13 N4 Si14 176.0(6) . . . . ?
C48 Si13 N4 Ce2 -115.8(5) . . . . ?
C48 Si13 N4 Si14 60.1(8) . . . . ?
C49 Si13 N4 Ce2 116.7(5) . . . . ?
C49 Si13 N4 Si14 -67.3(7) . . . . ?
C50 Si14 N4 Ce2 -23.1(8) . . . . ?
C50 Si14 N4 Si13 162.1(6) . . . . ?
C51 Si14 N4 Ce2 -142.8(6) . . . . ?
C51 Si14 N4 Si13 42.5(8) . . . . ?
C52 Si14 N4 Ce2 98.4(7) . . . . ?
C52 Si14 N4 Si13 -76.3(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
21 -14 19 0.0631 21.0358 -13.9882 19.0291 0.0783 0.4037 0.9003
-18 -18 -16 0.0410 -17.9807 -18.0475 -15.8993 0.7892 -0.6102 0.0112
36 2 -16 0.0779 36.0172 2.0094 -16.0188 0.0369 0.9870 0.1731
-9 22 27 0.1083 -9.0413 22.0464 26.8912 -0.9612 -0.0803 -0.2982
10 10 -48 0.0796 9.9882 9.9755 -48.0085 0.3207 0.4167 -0.8206
1 -16 37 0.0935 1.0279 -15.9863 37.0356 -0.0383 -0.1649 0.9576
-35 0 27 0.0919 -35.0197 0.0035 27.0006 -0.2444 -0.9581 -0.0550
-25 13 -12 0.0632 -25.0363 12.9908 -12.0281 -0.1298 -0.5273 -0.8246
31 6 -37 0.0581 31.0072 5.9927 -37.0148 0.2190 0.9192 -0.2944
17 20 11 0.0846 16.9767 20.0449 10.8957 -0.7765 0.6083 -0.1473
31 -12 -25 0.0685 31.0374 -12.0191 -24.9493 0.5750 0.7446 0.3447

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.861(5)
2 0.139(5)


