# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 1569781'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H90 Ce Li N6 O9 Si6'
_chemical_formula_weight         1066.73

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3890(6)
_cell_length_b                   34.790(2)
_cell_length_c                   14.0047(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.144(3)
_cell_angle_gamma                90
_cell_volume                     5545.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1173
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      31.32

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             2260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30623
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.317
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11256
_reflns_number_gt                9795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+9.6207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11256
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.47952(2) 0.61637(2) 0.24936(2) 0.01296(5) Uani 1 1 d . . . . .
Si4 Si 0.42503(7) 0.52159(2) 0.30077(6) 0.01539(17) Uani 1 1 d . . . . .
Si6 Si 0.77206(7) 0.63932(2) 0.22063(6) 0.01476(17) Uani 1 1 d . . . . .
Si3 Si 0.22569(7) 0.55906(2) 0.19032(6) 0.01482(17) Uani 1 1 d . . . . .
Si5 Si 0.69287(7) 0.58059(3) 0.07913(6) 0.01672(18) Uani 1 1 d . . . . .
Si1 Si 0.36256(8) 0.71245(3) 0.26136(6) 0.01975(19) Uani 1 1 d . . . . .
Si2 Si 0.40286(8) 0.68119(3) 0.06720(6) 0.01928(18) Uani 1 1 d . . . . .
O2 O 0.57307(19) 0.62037(7) 0.41828(15) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.3660(2) 0.55946(7) 0.23799(17) 0.0143(5) Uani 1 1 d . . . . .
O1 O 0.38542(19) 0.61141(7) 0.41940(15) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.4044(2) 0.67592(7) 0.18874(18) 0.0174(5) Uani 1 1 d . . . . .
O5 O 0.9825(2) 0.58156(6) 0.54754(16) 0.0239(5) Uani 1 1 d . . . . .
O6 O 0.9904(2) 0.61547(7) 0.81453(15) 0.0262(5) Uani 1 1 d . . . . .
O4 O 0.8157(2) 0.60668(6) 0.66120(15) 0.0238(5) Uani 1 1 d . . . . .
N3 N 0.6623(2) 0.61122(7) 0.17072(17) 0.0151(5) Uani 1 1 d . . . . .
O8 O 1.0121(2) 0.66747(7) 0.54906(16) 0.0280(5) Uani 1 1 d . . . . .
N6 N 0.4814(2) 0.61534(8) 0.46610(18) 0.0209(6) Uani 1 1 d . . . . .
O3 O 0.4869(2) 0.61430(9) 0.55342(16) 0.0371(6) Uani 1 1 d . . . . .
O7 O 1.1901(2) 0.65422(7) 0.67731(17) 0.0324(6) Uani 1 1 d . . . . .
N5 N 1.1558(2) 0.57449(8) 0.70212(19) 0.0232(6) Uani 1 1 d . . . . .
O9 O 0.9982(2) 0.69494(9) 0.8012(2) 0.0461(7) Uani 1 1 d . . . . .
C4 C 0.4124(3) 0.47417(9) 0.2372(2) 0.0236(7) Uani 1 1 d . . . . .
H4A H 0.3293 0.4682 0.2241 0.035 Uiso 1 1 calc R U . . .
H4B H 0.4481 0.4540 0.2775 0.035 Uiso 1 1 calc R U . . .
H4C H 0.4531 0.4756 0.1769 0.035 Uiso 1 1 calc R U . . .
N4 N 0.8129(3) 0.69101(8) 0.6557(2) 0.0274(6) Uani 1 1 d . . . . .
C18 C 0.3920(3) 0.63296(10) 0.0083(2) 0.0254(7) Uani 1 1 d . . . . .
H18A H 0.4511 0.6157 0.0375 0.038 Uiso 1 1 calc R U . . .
H18B H 0.4059 0.6357 -0.0600 0.038 Uiso 1 1 calc R U . . .
H18C H 0.3135 0.6223 0.0165 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5787(3) 0.54221(10) 0.0606(2) 0.0230(7) Uani 1 1 d . . . . .
H7A H 0.5944 0.5212 0.1058 0.035 Uiso 1 1 calc R U . . .
H7B H 0.5812 0.5324 -0.0049 0.035 Uiso 1 1 calc R U . . .
H7C H 0.5008 0.5530 0.0711 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3604(3) 0.51463(9) 0.4212(2) 0.0212(7) Uani 1 1 d . . . . .
H5A H 0.3741 0.5377 0.4601 0.032 Uiso 1 1 calc R U . . .
H5B H 0.3978 0.4925 0.4532 0.032 Uiso 1 1 calc R U . . .
H5C H 0.2757 0.5100 0.4131 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1629(3) 0.60860(9) 0.1919(3) 0.0241(7) Uani 1 1 d . . . . .
H3A H 0.1512 0.6164 0.2581 0.036 Uiso 1 1 calc R U . . .
H3B H 0.0873 0.6089 0.1561 0.036 Uiso 1 1 calc R U . . .
H3C H 0.2172 0.6265 0.1623 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4073(3) 0.70325(10) 0.3889(2) 0.0271(8) Uani 1 1 d . . . . .
H13A H 0.3657 0.6806 0.4118 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3876 0.7256 0.4276 0.041 Uiso 1 1 calc R U . . .
H13C H 0.4922 0.6987 0.3941 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7078(3) 0.68007(10) 0.2894(2) 0.0214(7) Uani 1 1 d . . . . .
H10A H 0.6489 0.6935 0.2489 0.032 Uiso 1 1 calc R U . . .
H10B H 0.7703 0.6981 0.3091 0.032 Uiso 1 1 calc R U . . .
H10C H 0.6705 0.6699 0.3461 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8685(3) 0.61174(10) 0.3076(2) 0.0226(7) Uani 1 1 d . . . . .
H11A H 0.8205 0.6008 0.3575 0.034 Uiso 1 1 calc R U . . .
H11B H 0.9276 0.6290 0.3367 0.034 Uiso 1 1 calc R U . . .
H11C H 0.9077 0.5909 0.2740 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8772(3) 0.55992(9) 0.5526(2) 0.0225(7) Uani 1 1 d . . . . .
H34A H 0.8859 0.5400 0.6028 0.027 Uiso 1 1 calc R U . . .
H34B H 0.8592 0.5470 0.4907 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2177(3) 0.53990(10) 0.0652(2) 0.0257(7) Uani 1 1 d . . . . .
H1A H 0.2672 0.5556 0.0248 0.039 Uiso 1 1 calc R U . . .
H1B H 0.1362 0.5408 0.0403 0.039 Uiso 1 1 calc R U . . .
H1C H 0.2456 0.5132 0.0652 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4297(3) 0.75997(10) 0.2308(3) 0.0329(8) Uani 1 1 d . . . . .
H15A H 0.5149 0.7588 0.2427 0.049 Uiso 1 1 calc R U . . .
H15B H 0.3966 0.7802 0.2706 0.049 Uiso 1 1 calc R U . . .
H15C H 0.4125 0.7658 0.1633 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1202(3) 0.52848(10) 0.2568(2) 0.0235(7) Uani 1 1 d . . . . .
H2A H 0.1502 0.5021 0.2613 0.035 Uiso 1 1 calc R U . . .
H2B H 0.0435 0.5285 0.2227 0.035 Uiso 1 1 calc R U . . .
H2C H 0.1118 0.5389 0.3213 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2708(3) 0.70825(10) 0.0178(2) 0.0279(8) Uani 1 1 d . . . . .
H16A H 0.1990 0.6960 0.0394 0.042 Uiso 1 1 calc R U . . .
H16B H 0.2706 0.7079 -0.0522 0.042 Uiso 1 1 calc R U . . .
H16C H 0.2740 0.7349 0.0405 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8353(3) 0.55393(10) 0.0997(3) 0.0265(8) Uani 1 1 d . . . . .
H8A H 0.9006 0.5723 0.1027 0.040 Uiso 1 1 calc R U . . .
H8B H 0.8462 0.5359 0.0470 0.040 Uiso 1 1 calc R U . . .
H8C H 0.8334 0.5397 0.1600 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8693(3) 0.66341(10) 0.1329(2) 0.0220(7) Uani 1 1 d . . . . .
H12A H 0.9058 0.6439 0.0932 0.033 Uiso 1 1 calc R U . . .
H12B H 0.9307 0.6781 0.1676 0.033 Uiso 1 1 calc R U . . .
H12C H 0.8221 0.6808 0.0920 0.033 Uiso 1 1 calc R U . . .
C9 C 0.7056(3) 0.60558(11) -0.0387(2) 0.0266(8) Uani 1 1 d . . . . .
H9A H 0.6302 0.6175 -0.0572 0.040 Uiso 1 1 calc R U . . .
H9B H 0.7268 0.5869 -0.0874 0.040 Uiso 1 1 calc R U . . .
H9C H 0.7665 0.6254 -0.0330 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7235(3) 0.62974(10) 0.6982(2) 0.0274(8) Uani 1 1 d . . . . .
H32A H 0.7421 0.6356 0.7662 0.033 Uiso 1 1 calc R U . . .
H32B H 0.6491 0.6150 0.6945 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0836(3) 0.55792(11) 0.5397(2) 0.0281(8) Uani 1 1 d . . . . .
H35A H 1.1473 0.5730 0.5112 0.034 Uiso 1 1 calc R U . . .
H35B H 1.0646 0.5360 0.4966 0.034 Uiso 1 1 calc R U . . .
C31 C 0.7076(3) 0.66693(10) 0.6433(3) 0.0279(8) Uani 1 1 d . . . . .
H31A H 0.6930 0.6613 0.5746 0.033 Uiso 1 1 calc R U . . .
H31B H 0.6386 0.6809 0.6665 0.033 Uiso 1 1 calc R U . . .
C23 C 1.0125(3) 0.57556(11) 0.8280(2) 0.0284(8) Uani 1 1 d . . . . .
H23A H 0.9556 0.5606 0.7880 0.034 Uiso 1 1 calc R U . . .
H23B H 1.0009 0.5688 0.8956 0.034 Uiso 1 1 calc R U . . .
C25 C 1.2725(3) 0.58982(11) 0.6863(3) 0.0289(8) Uani 1 1 d . . . . .
H25A H 1.2890 0.5881 0.6176 0.035 Uiso 1 1 calc R U . . .
H25B H 1.3320 0.5742 0.7222 0.035 Uiso 1 1 calc R U . . .
C29 C 0.9095(3) 0.68415(11) 0.5040(2) 0.0307(8) Uani 1 1 d . . . . .
H29A H 0.8555 0.6633 0.4825 0.037 Uiso 1 1 calc R U . . .
H29B H 0.9326 0.6985 0.4466 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7799(3) 0.58712(9) 0.5757(2) 0.0221(7) Uani 1 1 d . . . . .
H33A H 0.7663 0.6057 0.5230 0.027 Uiso 1 1 calc R U . . .
H33B H 0.7062 0.5728 0.5851 0.027 Uiso 1 1 calc R U . . .
C27 C 1.2146(3) 0.66860(11) 0.5855(3) 0.0305(8) Uani 1 1 d . . . . .
H27A H 1.2271 0.6471 0.5406 0.037 Uiso 1 1 calc R U . . .
H27B H 1.2864 0.6847 0.5888 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5386(3) 0.70500(11) 0.0240(3) 0.0292(8) Uani 1 1 d . . . . .
H17A H 0.5452 0.7309 0.0513 0.044 Uiso 1 1 calc R U . . .
H17B H 0.5338 0.7067 -0.0458 0.044 Uiso 1 1 calc R U . . .
H17C H 0.6077 0.6898 0.0441 0.044 Uiso 1 1 calc R U . . .
C19 C 1.0354(3) 0.63943(13) 0.8904(3) 0.0366(9) Uani 1 1 d . . . . .
H19A H 1.1210 0.6432 0.8845 0.044 Uiso 1 1 calc R U . . .
H19B H 1.0221 0.6271 0.9528 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1114(3) 0.69196(11) 0.5528(3) 0.0338(9) Uani 1 1 d . . . . .
H28A H 1.0990 0.7134 0.5979 0.041 Uiso 1 1 calc R U . . .
H28B H 1.1244 0.7029 0.4889 0.041 Uiso 1 1 calc R U . . .
C36 C 1.1258(3) 0.54275(10) 0.6366(3) 0.0279(8) Uani 1 1 d . . . . .
H36A H 1.0633 0.5268 0.6640 0.033 Uiso 1 1 calc R U . . .
H36B H 1.1957 0.5263 0.6290 0.033 Uiso 1 1 calc R U . . .
C24 C 1.1360(3) 0.56491(11) 0.8021(2) 0.0307(8) Uani 1 1 d . . . . .
H24A H 1.1932 0.5789 0.8441 0.037 Uiso 1 1 calc R U . . .
H24B H 1.1484 0.5370 0.8123 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8449(3) 0.71099(10) 0.5686(3) 0.0324(8) Uani 1 1 d . . . . .
H30A H 0.8956 0.7333 0.5854 0.039 Uiso 1 1 calc R U . . .
H30B H 0.7731 0.7207 0.5347 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1988(3) 0.71940(11) 0.2610(3) 0.0326(8) Uani 1 1 d . . . . .
H14A H 0.1695 0.7253 0.1960 0.049 Uiso 1 1 calc R U . . .
H14B H 0.1801 0.7407 0.3037 0.049 Uiso 1 1 calc R U . . .
H14C H 0.1615 0.6958 0.2831 0.049 Uiso 1 1 calc R U . . .
C26 C 1.2817(3) 0.63102(11) 0.7183(2) 0.0297(8) Uani 1 1 d . . . . .
H26A H 1.2786 0.6321 0.7888 0.036 Uiso 1 1 calc R U . . .
H26B H 1.3585 0.6415 0.7002 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8051(3) 0.71642(12) 0.7379(3) 0.0378(9) Uani 1 1 d . . . . .
H22A H 0.7588 0.7037 0.7872 0.045 Uiso 1 1 calc R U . . .
H22B H 0.7634 0.7402 0.7181 0.045 Uiso 1 1 calc R U . . .
C20 C 0.9744(4) 0.67713(13) 0.8851(3) 0.0426(10) Uani 1 1 d . . . . .
H20A H 0.8886 0.6733 0.8890 0.051 Uiso 1 1 calc R U . . .
H20B H 1.0012 0.6935 0.9396 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9234(4) 0.72653(13) 0.7797(3) 0.0466(11) Uani 1 1 d . . . . .
H21A H 0.9630 0.7436 0.7343 0.056 Uiso 1 1 calc R U . . .
H21B H 0.9129 0.7414 0.8391 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5872(3) 0.52991(10) 0.3272(2) 0.0240(7) Uani 1 1 d . . . . .
H6A H 0.6264 0.5350 0.2674 0.036 Uiso 1 1 calc R U . . .
H6B H 0.6217 0.5070 0.3578 0.036 Uiso 1 1 calc R U . . .
H6C H 0.5975 0.5520 0.3701 0.036 Uiso 1 1 calc R U . . .
Li1 Li 0.9974(6) 0.6296(2) 0.6671(4) 0.0343(15) Uani 1 1 d . . . . .


_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 N2 2.367(2) . ?
Ce1 N1 2.385(3) . ?
Ce1 N3 2.398(2) . ?
Ce1 O2 2.562(2) . ?
Ce1 O1 2.653(2) . ?
Ce1 Si4 3.4368(9) . ?
Ce1 Si6 3.4641(9) . ?
Ce1 Si2 3.4911(9) . ?
Si4 N2 1.708(3) . ?
Si4 C4 1.877(3) . ?
Si4 C5 1.880(3) . ?
Si4 C6 1.893(3) . ?
Si6 N3 1.715(2) . ?
Si6 C11 1.873(3) . ?
Si6 C10 1.878(3) . ?
Si6 C12 1.882(3) . ?
Si3 N2 1.709(2) . ?
Si3 C3 1.866(3) . ?
Si3 C1 1.873(3) . ?
Si3 C2 1.878(3) . ?
Si5 N3 1.714(3) . ?
Si5 C7 1.875(3) . ?
Si5 C9 1.875(3) . ?
Si5 C8 1.881(3) . ?
Si1 N1 1.707(3) . ?
Si1 C13 1.867(4) . ?
Si1 C15 1.877(4) . ?
Si1 C14 1.880(4) . ?
Si2 N1 1.711(3) . ?
Si2 C18 1.872(4) . ?
Si2 C17 1.874(4) . ?
Si2 C16 1.884(3) . ?
O2 N6 1.273(3) . ?
O1 N6 1.260(3) . ?
O5 C34 1.421(4) . ?
O5 C35 1.422(4) . ?
O5 Li1 2.367(7) . ?
O6 C23 1.423(4) . ?
O6 C19 1.431(4) . ?
O6 Li1 2.127(6) . ?
O4 C33 1.423(4) . ?
O4 C32 1.433(4) . ?
O4 Li1 2.216(7) . ?
O8 C28 1.415(4) . ?
O8 C29 1.431(4) . ?
O8 Li1 2.125(6) . ?
N6 O3 1.223(3) . ?
O7 C27 1.418(4) . ?
O7 C26 1.423(4) . ?
O7 Li1 2.355(7) . ?
N5 C25 1.457(4) . ?
N5 C24 1.465(4) . ?
N5 C36 1.468(4) . ?
N5 Li1 2.666(7) . ?
O9 C20 1.365(5) . ?
O9 C21 1.416(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C22 1.457(5) . ?
N4 C30 1.462(5) . ?
N4 C31 1.468(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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 . ?
C34 C33 1.501(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 C31 1.512(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 C36 1.518(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C23 C24 1.512(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.504(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C29 C30 1.510(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C27 C28 1.488(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.485(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C22 C21 1.491(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
N2 Ce1 N1 121.01(8) . . ?
N2 Ce1 N3 112.82(8) . . ?
N1 Ce1 N3 101.96(9) . . ?
N2 Ce1 O2 108.34(8) . . ?
N1 Ce1 O2 114.38(8) . . ?
N3 Ce1 O2 95.17(7) . . ?
N2 Ce1 O1 76.59(8) . . ?
N1 Ce1 O1 102.98(8) . . ?
N3 Ce1 O1 142.57(7) . . ?
O2 Ce1 O1 48.90(7) . . ?
N2 Ce1 Si4 26.98(6) . . ?
N1 Ce1 Si4 147.44(6) . . ?
N3 Ce1 Si4 101.02(6) . . ?
O2 Ce1 Si4 86.03(6) . . ?
O1 Ce1 Si4 70.57(5) . . ?
N2 Ce1 Si6 135.25(6) . . ?
N1 Ce1 Si6 95.28(6) . . ?
N3 Ce1 Si6 26.96(6) . . ?
O2 Ce1 Si6 74.11(5) . . ?
O1 Ce1 Si6 122.80(5) . . ?
Si4 Ce1 Si6 115.31(2) . . ?
N2 Ce1 Si2 111.73(6) . . ?
N1 Ce1 Si2 26.16(6) . . ?
N3 Ce1 Si2 84.85(6) . . ?
O2 Ce1 Si2 136.37(6) . . ?
O1 Ce1 Si2 126.84(5) . . ?
Si4 Ce1 Si2 136.94(2) . . ?
Si6 Ce1 Si2 88.94(2) . . ?
N2 Si4 C4 114.33(14) . . ?
N2 Si4 C5 113.66(14) . . ?
C4 Si4 C5 106.64(15) . . ?
N2 Si4 C6 110.18(14) . . ?
C4 Si4 C6 106.52(16) . . ?
C5 Si4 C6 104.84(15) . . ?
N2 Si4 Ce1 38.96(8) . . ?
C4 Si4 Ce1 139.03(11) . . ?
C5 Si4 Ce1 113.02(11) . . ?
C6 Si4 Ce1 73.24(11) . . ?
N3 Si6 C11 111.94(14) . . ?
N3 Si6 C10 110.30(13) . . ?
C11 Si6 C10 106.47(15) . . ?
N3 Si6 C12 115.18(13) . . ?
C11 Si6 C12 107.92(15) . . ?
C10 Si6 C12 104.43(15) . . ?
N3 Si6 Ce1 39.32(8) . . ?
C11 Si6 Ce1 110.44(11) . . ?
C10 Si6 Ce1 73.69(10) . . ?
C12 Si6 Ce1 140.41(10) . . ?
N2 Si3 C3 109.95(14) . . ?
N2 Si3 C1 112.33(14) . . ?
C3 Si3 C1 109.53(16) . . ?
N2 Si3 C2 114.66(13) . . ?
C3 Si3 C2 105.35(16) . . ?
C1 Si3 C2 104.64(16) . . ?
N3 Si5 C7 112.78(14) . . ?
N3 Si5 C9 113.25(15) . . ?
C7 Si5 C9 106.52(15) . . ?
N3 Si5 C8 112.98(14) . . ?
C7 Si5 C8 105.06(16) . . ?
C9 Si5 C8 105.58(17) . . ?
N1 Si1 C13 111.72(14) . . ?
N1 Si1 C15 113.25(16) . . ?
C13 Si1 C15 105.65(17) . . ?
N1 Si1 C14 113.16(15) . . ?
C13 Si1 C14 105.08(17) . . ?
C15 Si1 C14 107.36(17) . . ?
N1 Si2 C18 109.91(14) . . ?
N1 Si2 C17 112.96(14) . . ?
C18 Si2 C17 107.19(17) . . ?
N1 Si2 C16 113.41(15) . . ?
C18 Si2 C16 104.33(16) . . ?
C17 Si2 C16 108.52(16) . . ?
N1 Si2 Ce1 37.91(9) . . ?
C18 Si2 Ce1 75.75(10) . . ?
C17 Si2 Ce1 109.55(11) . . ?
C16 Si2 Ce1 139.94(12) . . ?
N6 O2 Ce1 99.05(16) . . ?
Si4 N2 Si3 122.62(15) . . ?
Si4 N2 Ce1 114.05(12) . . ?
Si3 N2 Ce1 122.23(13) . . ?
N6 O1 Ce1 95.00(16) . . ?
Si1 N1 Si2 121.34(15) . . ?
Si1 N1 Ce1 122.62(13) . . ?
Si2 N1 Ce1 115.94(13) . . ?
C34 O5 C35 112.7(3) . . ?
C34 O5 Li1 112.2(2) . . ?
C35 O5 Li1 115.2(2) . . ?
C23 O6 C19 114.4(3) . . ?
C23 O6 Li1 110.0(3) . . ?
C19 O6 Li1 124.1(3) . . ?
C33 O4 C32 112.4(2) . . ?
C33 O4 Li1 116.1(3) . . ?
C32 O4 Li1 118.7(3) . . ?
Si5 N3 Si6 119.60(15) . . ?
Si5 N3 Ce1 126.50(12) . . ?
Si6 N3 Ce1 113.72(12) . . ?
C28 O8 C29 114.3(3) . . ?
C28 O8 Li1 115.5(3) . . ?
C29 O8 Li1 120.5(3) . . ?
O3 N6 O1 121.8(3) . . ?
O3 N6 O2 121.2(3) . . ?
O1 N6 O2 117.0(2) . . ?
C27 O7 C26 113.6(3) . . ?
C27 O7 Li1 106.8(2) . . ?
C26 O7 Li1 119.0(3) . . ?
C25 N5 C24 113.7(3) . . ?
C25 N5 C36 111.9(3) . . ?
C24 N5 C36 112.7(3) . . ?
C25 N5 Li1 108.9(2) . . ?
C24 N5 Li1 102.3(2) . . ?
C36 N5 Li1 106.6(2) . . ?
C20 O9 C21 113.5(3) . . ?
Si4 C4 H4A 109.5 . . ?
Si4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C22 N4 C30 113.3(3) . . ?
C22 N4 C31 111.5(3) . . ?
C30 N4 C31 113.6(3) . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C7 H7A 109.5 . . ?
Si5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C34 C33 107.9(3) . . ?
O5 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O5 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
Si3 C1 H1A 109.5 . . ?
Si3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C2 H2A 109.5 . . ?
Si3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C8 H8A 109.5 . . ?
Si5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C9 H9A 109.5 . . ?
Si5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C32 C31 111.8(3) . . ?
O4 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O4 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
O5 C35 C36 111.2(3) . . ?
O5 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
O5 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N4 C31 C32 110.3(3) . . ?
N4 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
N4 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O6 C23 C24 111.7(3) . . ?
O6 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O6 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
N5 C25 C26 110.9(3) . . ?
N5 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
O8 C29 C30 113.2(3) . . ?
O8 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
O8 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
O4 C33 C34 107.0(2) . . ?
O4 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O4 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O7 C27 C28 106.9(3) . . ?
O7 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O7 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C19 C20 108.9(3) . . ?
O6 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O6 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O8 C28 C27 107.7(3) . . ?
O8 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O8 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N5 C36 C35 110.8(3) . . ?
N5 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N5 C24 C23 110.6(3) . . ?
N5 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N4 C30 C29 110.4(3) . . ?
N4 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N4 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C26 C25 112.2(3) . . ?
O7 C26 H26A 109.2 . . ?
C25 C26 H26A 109.2 . . ?
O7 C26 H26B 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N4 C22 C21 111.9(3) . . ?
N4 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
N4 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O9 C20 C19 109.7(3) . . ?
O9 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O9 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O9 C21 C22 115.3(4) . . ?
O9 C21 H21A 108.4 . . ?
C22 C21 H21A 108.4 . . ?
O9 C21 H21B 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 Li1 O6 154.8(4) . . ?
O8 Li1 O4 107.1(3) . . ?
O6 Li1 O4 83.3(2) . . ?
O8 Li1 O7 73.8(2) . . ?
O6 Li1 O7 95.4(2) . . ?
O4 Li1 O7 178.6(3) . . ?
O8 Li1 O5 83.9(2) . . ?
O6 Li1 O5 121.3(3) . . ?
O4 Li1 O5 71.2(2) . . ?
O7 Li1 O5 110.0(3) . . ?
O8 Li1 N5 121.1(3) . . ?
O6 Li1 N5 72.8(2) . . ?
O4 Li1 N5 111.9(3) . . ?
O7 Li1 N5 68.14(19) . . ?
O5 Li1 N5 69.7(2) . . ?

_refine_diff_density_max         1.383
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Complex_3
_database_code_depnum_ccdc_archive 'CCDC 1569783'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38.25 H86 Ce1.50 Li N5 O8.25 Si6'
_chemical_formula_weight         1133.78

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.060(2)
_cell_length_b                   15.339(3)
_cell_length_c                   25.158(4)
_cell_angle_alpha                89.555(5)
_cell_angle_beta                 89.167(5)
_cell_angle_gamma                84.713(5)
_cell_volume                     5786.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1681
_cell_measurement_theta_min      1.33
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             2362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41741
_diffrn_reflns_av_unetI/netI     0.1793
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.809
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19719
_reflns_number_gt                10493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+21.9334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19719
_refine_ls_number_parameters     1025
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1814
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6523(9) 0.4859(9) 0.4266(5) 0.068(5) Uani 1 1 d . . . . .
H1A H 0.7127 0.4598 0.4183 0.102 Uiso 1 1 calc R U . . .
H1B H 0.6230 0.4475 0.4512 0.102 Uiso 1 1 calc R U . . .
H1C H 0.6556 0.5432 0.4431 0.102 Uiso 1 1 calc R U . . .
C2 C 0.4666(8) 0.5123(8) 0.3859(5) 0.049(4) Uani 1 1 d . . . . .
H2A H 0.4535 0.5692 0.4032 0.073 Uiso 1 1 calc R U . . .
H2B H 0.4561 0.4654 0.4112 0.073 Uiso 1 1 calc R U . . .
H2C H 0.4279 0.5088 0.3552 0.073 Uiso 1 1 calc R U . . .
C3 C 0.6004(10) 0.3930(8) 0.3259(6) 0.070(5) Uani 1 1 d . . . . .
H3A H 0.5699 0.3999 0.2918 0.105 Uiso 1 1 calc R U . . .
H3B H 0.5747 0.3474 0.3470 0.105 Uiso 1 1 calc R U . . .
H3C H 0.6640 0.3763 0.3196 0.105 Uiso 1 1 calc R U . . .
C4 C 0.8035(8) 0.5189(9) 0.3213(6) 0.061(4) Uani 1 1 d . . . . .
H4A H 0.8145 0.5334 0.3583 0.091 Uiso 1 1 calc R U . . .
H4B H 0.8575 0.5245 0.2999 0.091 Uiso 1 1 calc R U . . .
H4C H 0.7873 0.4585 0.3195 0.091 Uiso 1 1 calc R U . . .
C5 C 0.7055(8) 0.5695(8) 0.2222(5) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.6948 0.5079 0.2180 0.062 Uiso 1 1 calc R U . . .
H5B H 0.7624 0.5801 0.2051 0.062 Uiso 1 1 calc R U . . .
H5C H 0.6571 0.6069 0.2057 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7562(8) 0.7028(7) 0.3011(5) 0.040(3) Uani 1 1 d . . . . .
H6A H 0.7160 0.7485 0.2843 0.060 Uiso 1 1 calc R U . . .
H6B H 0.8148 0.7001 0.2834 0.060 Uiso 1 1 calc R U . . .
H6C H 0.7625 0.7163 0.3388 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6112(8) 0.7874(8) 0.4035(5) 0.052(4) Uani 1 1 d . . . . .
H7A H 0.6341 0.7316 0.3875 0.078 Uiso 1 1 calc R U . . .
H7B H 0.6527 0.8038 0.4306 0.078 Uiso 1 1 calc R U . . .
H7C H 0.6053 0.8329 0.3759 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5212(10) 0.6953(9) 0.4904(5) 0.070(5) Uani 1 1 d . . . . .
H8A H 0.4668 0.6933 0.5120 0.104 Uiso 1 1 calc R U . . .
H8B H 0.5692 0.7131 0.5127 0.104 Uiso 1 1 calc R U . . .
H8C H 0.5386 0.6371 0.4757 0.104 Uiso 1 1 calc R U . . .
C9 C 0.4633(10) 0.8850(9) 0.4668(5) 0.060(4) Uani 1 1 d . . . . .
H9A H 0.4541 0.9301 0.4391 0.090 Uiso 1 1 calc R U . . .
H9B H 0.5092 0.9008 0.4912 0.090 Uiso 1 1 calc R U . . .
H9C H 0.4073 0.8804 0.4865 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2898(10) 0.6920(9) 0.4698(5) 0.060(4) Uani 1 1 d . . . . .
H10A H 0.3159 0.6311 0.4703 0.090 Uiso 1 1 calc R U . . .
H10B H 0.2250 0.6935 0.4746 0.090 Uiso 1 1 calc R U . . .
H10C H 0.3147 0.7242 0.4987 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2571(8) 0.8560(8) 0.4041(5) 0.046(3) Uani 1 1 d . . . . .
H11A H 0.2754 0.8883 0.4349 0.069 Uiso 1 1 calc R U . . .
H11B H 0.1926 0.8517 0.4060 0.069 Uiso 1 1 calc R U . . .
H11C H 0.2719 0.8870 0.3714 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2572(8) 0.6808(8) 0.3546(5) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.2630 0.7067 0.3192 0.059 Uiso 1 1 calc R U . . .
H12B H 0.1939 0.6822 0.3646 0.059 Uiso 1 1 calc R U . . .
H12C H 0.2836 0.6199 0.3543 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4805(8) 0.9472(7) 0.3078(4) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.4500 0.8944 0.3146 0.060 Uiso 1 1 calc R U . . .
H13B H 0.4800 0.9819 0.3404 0.060 Uiso 1 1 calc R U . . .
H13C H 0.5423 0.9304 0.2966 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3020(8) 1.0318(8) 0.2768(5) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.2706 1.0775 0.2548 0.066 Uiso 1 1 calc R U . . .
H14B H 0.2995 1.0501 0.3140 0.066 Uiso 1 1 calc R U . . .
H14C H 0.2736 0.9772 0.2733 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4709(8) 1.1210(7) 0.2554(5) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.5319 1.1137 0.2409 0.058 Uiso 1 1 calc R U . . .
H15B H 0.4720 1.1416 0.2921 0.058 Uiso 1 1 calc R U . . .
H15C H 0.4348 1.1639 0.2339 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3023(7) 1.0970(8) 0.1406(5) 0.040(3) Uani 1 1 d . . . . .
H16A H 0.2518 1.0630 0.1491 0.060 Uiso 1 1 calc R U . . .
H16B H 0.2921 1.1272 0.1065 0.060 Uiso 1 1 calc R U . . .
H16C H 0.3080 1.1401 0.1686 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4984(8) 1.0891(7) 0.1145(4) 0.038(3) Uani 1 1 d . . . . .
H17A H 0.5078 1.1317 0.1422 0.057 Uiso 1 1 calc R U . . .
H17B H 0.4813 1.1200 0.0815 0.057 Uiso 1 1 calc R U . . .
H17C H 0.5536 1.0511 0.1085 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3951(8) 0.9445(7) 0.0803(4) 0.037(3) Uani 1 1 d . . . . .
H18A H 0.4523 0.9104 0.0732 0.056 Uiso 1 1 calc R U . . .
H18B H 0.3765 0.9780 0.0484 0.056 Uiso 1 1 calc R U . . .
H18C H 0.3500 0.9048 0.0898 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6714(8) 0.9147(8) 0.2002(4) 0.040(3) Uani 1 1 d . . . . .
H19A H 0.6208 0.9592 0.1966 0.061 Uiso 1 1 calc R U . . .
H19B H 0.7252 0.9432 0.2084 0.061 Uiso 1 1 calc R U . . .
H19C H 0.6589 0.8741 0.2291 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7287(9) 0.9351(9) 0.0870(5) 0.057(4) Uani 1 1 d . . . . .
H20A H 0.7562 0.9041 0.0561 0.085 Uiso 1 1 calc R U . . .
H20B H 0.7727 0.9689 0.1038 0.085 Uiso 1 1 calc R U . . .
H20C H 0.6778 0.9748 0.0755 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7875(8) 0.7709(9) 0.1471(6) 0.055(4) Uani 1 1 d . . . . .
H21A H 0.7761 0.7345 0.1783 0.083 Uiso 1 1 calc R U . . .
H21B H 0.8407 0.8016 0.1531 0.083 Uiso 1 1 calc R U . . .
H21C H 0.7970 0.7337 0.1157 0.083 Uiso 1 1 calc R U . . .
C22 C 0.6805(9) 0.7605(12) 0.0140(5) 0.080(6) Uani 1 1 d . . . . .
H22A H 0.6657 0.8190 -0.0012 0.120 Uiso 1 1 calc R U . . .
H22B H 0.6806 0.7166 -0.0140 0.120 Uiso 1 1 calc R U . . .
H22C H 0.7397 0.7577 0.0300 0.120 Uiso 1 1 calc R U . . .
C23 C 0.6188(11) 0.6222(9) 0.0875(6) 0.079(6) Uani 1 1 d . . . . .
H23A H 0.6785 0.6135 0.1027 0.118 Uiso 1 1 calc R U . . .
H23B H 0.6156 0.5838 0.0568 0.118 Uiso 1 1 calc R U . . .
H23C H 0.5744 0.6083 0.1143 0.118 Uiso 1 1 calc R U . . .
C24 C 0.4907(8) 0.7452(8) 0.0278(4) 0.040(3) Uani 1 1 d . . . . .
H24A H 0.4401 0.7415 0.0524 0.060 Uiso 1 1 calc R U . . .
H24B H 0.4929 0.6967 0.0026 0.060 Uiso 1 1 calc R U . . .
H24C H 0.4836 0.8009 0.0084 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2146(8) 0.8650(7) 0.1680(5) 0.041(3) Uani 1 1 d . . . . .
H25A H 0.2706 0.8654 0.1873 0.062 Uiso 1 1 calc R U . . .
H25B H 0.1890 0.9254 0.1623 0.062 Uiso 1 1 calc R U . . .
H25C H 0.2262 0.8365 0.1335 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1154(9) 0.8639(8) 0.2720(5) 0.048(4) Uani 1 1 d . . . . .
H26A H 0.0692 0.8376 0.2928 0.072 Uiso 1 1 calc R U . . .
H26B H 0.0961 0.9256 0.2648 0.072 Uiso 1 1 calc R U . . .
H26C H 0.1709 0.8599 0.2921 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0249(8) 0.8198(8) 0.1721(5) 0.051(4) Uani 1 1 d . . . . .
H27A H 0.0310 0.7916 0.1372 0.077 Uiso 1 1 calc R U . . .
H27B H 0.0077 0.8825 0.1673 0.077 Uiso 1 1 calc R U . . .
H27C H -0.0210 0.7935 0.1932 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1675(7) 0.5158(7) 0.2520(4) 0.032(3) Uani 1 1 d . . . . .
H28A H 0.2019 0.4914 0.2214 0.048 Uiso 1 1 calc R U . . .
H28B H 0.1264 0.4739 0.2645 0.048 Uiso 1 1 calc R U . . .
H28C H 0.2082 0.5273 0.2806 0.048 Uiso 1 1 calc R U . . .
C29 C 0.0266(8) 0.5898(8) 0.1766(5) 0.047(3) Uani 1 1 d . . . . .
H29A H -0.0170 0.6396 0.1690 0.071 Uiso 1 1 calc R U . . .
H29B H -0.0048 0.5393 0.1877 0.071 Uiso 1 1 calc R U . . .
H29C H 0.0623 0.5749 0.1445 0.071 Uiso 1 1 calc R U . . .
C30 C 0.0259(8) 0.6518(8) 0.2894(5) 0.050(4) Uani 1 1 d . . . . .
H30A H 0.0611 0.6627 0.3207 0.074 Uiso 1 1 calc R U . . .
H30B H -0.0117 0.6043 0.2972 0.074 Uiso 1 1 calc R U . . .
H30C H -0.0119 0.7050 0.2801 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3737(9) 0.3901(8) 0.2417(5) 0.055(3) Uani 1 1 d . . . . .
H31A H 0.3713 0.4396 0.2663 0.082 Uiso 1 1 calc R U . . .
H31B H 0.4207 0.3454 0.2527 0.082 Uiso 1 1 calc R U . . .
H31C H 0.3162 0.3651 0.2423 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5202(8) 0.4410(9) 0.1722(5) 0.054(4) Uani 1 1 d . . . . .
H32A H 0.5394 0.4529 0.1357 0.082 Uiso 1 1 calc R U . . .
H32B H 0.5528 0.3868 0.1850 0.082 Uiso 1 1 calc R U . . .
H32C H 0.5326 0.4897 0.1951 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3852(9) 0.3322(8) 0.1307(5) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.3217 0.3241 0.1276 0.082 Uiso 1 1 calc R U . . .
H33B H 0.4164 0.2797 0.1465 0.082 Uiso 1 1 calc R U . . .
H33C H 0.4105 0.3423 0.0953 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3903(8) 0.5246(8) 0.0394(4) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.4359 0.5644 0.0468 0.066 Uiso 1 1 calc R U . . .
H34B H 0.3650 0.5383 0.0043 0.066 Uiso 1 1 calc R U . . .
H34C H 0.4175 0.4640 0.0398 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2122(8) 0.4637(8) 0.0742(5) 0.054(4) Uani 1 1 d . . . . .
H35A H 0.2385 0.4028 0.0745 0.081 Uiso 1 1 calc R U . . .
H35B H 0.1892 0.4788 0.0387 0.081 Uiso 1 1 calc R U . . .
H35C H 0.1632 0.4707 0.1003 0.081 Uiso 1 1 calc R U . . .
C36 C 0.2476(7) 0.6532(7) 0.0821(4) 0.033(3) Uani 1 1 d . . . . .
H36A H 0.1967 0.6639 0.1067 0.049 Uiso 1 1 calc R U . . .
H36B H 0.2272 0.6611 0.0455 0.049 Uiso 1 1 calc R U . . .
H36C H 0.2918 0.6945 0.0894 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8714(13) -0.0731(13) 0.3249(8) 0.105(7) Uani 1 1 d . . . . .
H37A H 0.9170 -0.0329 0.3313 0.158 Uiso 1 1 calc R U . . .
H37B H 0.8594 -0.0749 0.2868 0.158 Uiso 1 1 calc R U . . .
H37C H 0.8926 -0.1319 0.3375 0.158 Uiso 1 1 calc R U . . .
C38 C 0.7914(15) -0.0433(16) 0.3530(10) 0.137(10) Uani 1 1 d . . . . .
H38A H 0.7397 -0.0573 0.3319 0.164 Uiso 1 1 calc R U . . .
H38B H 0.7893 -0.0761 0.3870 0.164 Uiso 1 1 calc R U . . .
C39 C 0.7064(19) 0.073(2) 0.3893(11) 0.201(15) Uani 1 1 d . . . . .
H39A H 0.7056 0.0469 0.4255 0.241 Uiso 1 1 calc R U . . .
H39B H 0.6547 0.0543 0.3698 0.241 Uiso 1 1 calc R U . . .
C40 C 0.701(2) 0.1672(19) 0.3925(11) 0.28(3) Uani 1 1 d . . . . .
H40A H 0.7162 0.1843 0.4284 0.417 Uiso 1 1 calc R U . . .
H40B H 0.6400 0.1915 0.3846 0.417 Uiso 1 1 calc R U . . .
H40C H 0.7425 0.1897 0.3667 0.417 Uiso 1 1 calc R U . . .
C41 C 0.0953(9) 0.0633(8) 0.3754(5) 0.049(4) Uani 1 1 d . . . . .
H41A H 0.0648 0.0093 0.3802 0.059 Uiso 1 1 calc R U . . .
H41B H 0.1597 0.0462 0.3693 0.059 Uiso 1 1 calc R U . . .
C42 C 0.0580(9) 0.1136(8) 0.3288(5) 0.048(4) Uani 1 1 d . . . . .
H42A H 0.0635 0.0768 0.2966 0.058 Uiso 1 1 calc R U . . .
H42B H -0.0059 0.1325 0.3351 0.058 Uiso 1 1 calc R U . . .
C43 C 0.0671(11) 0.2565(9) 0.2884(5) 0.067(5) Uani 1 1 d . . . . .
H43A H 0.0441 0.2297 0.2563 0.081 Uiso 1 1 calc R U . . .
H43B H 0.1117 0.2965 0.2768 0.081 Uiso 1 1 calc R U . . .
C44 C -0.0085(11) 0.3080(9) 0.3172(5) 0.073(5) Uani 1 1 d . . . . .
H44A H -0.0276 0.3625 0.2975 0.087 Uiso 1 1 calc R U . . .
H44B H -0.0602 0.2729 0.3213 0.087 Uiso 1 1 calc R U . . .
C45 C -0.0067(9) 0.4115(8) 0.3884(5) 0.054(4) Uani 1 1 d . . . . .
H45A H -0.0720 0.4135 0.3943 0.065 Uiso 1 1 calc R U . . .
H45B H 0.0053 0.4577 0.3622 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0386(8) 0.4280(8) 0.4402(5) 0.043(3) Uani 1 1 d . . . . .
H46A H 0.0315 0.4915 0.4479 0.052 Uiso 1 1 calc R U . . .
H46B H 0.0091 0.3974 0.4694 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1736(10) 0.4107(8) 0.4910(5) 0.054(4) Uani 1 1 d . . . . .
H47A H 0.1414 0.4629 0.5077 0.065 Uiso 1 1 calc R U . . .
H47B H 0.2366 0.4230 0.4858 0.065 Uiso 1 1 calc R U . . .
C48 C 0.1704(8) 0.3334(9) 0.5288(5) 0.050(4) Uani 1 1 d . . . . .
H48A H 0.2041 0.2812 0.5131 0.061 Uiso 1 1 calc R U . . .
H48B H 0.1988 0.3465 0.5627 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0722(9) 0.2543(11) 0.5809(5) 0.062(4) Uani 1 1 d . . . . .
H49A H 0.0750 0.2841 0.6155 0.075 Uiso 1 1 calc R U . . .
H49B H 0.1224 0.2080 0.5787 0.075 Uiso 1 1 calc R U . . .
C50 C -0.0155(10) 0.2135(11) 0.5770(6) 0.068(5) Uani 1 1 d . . . . .
H50A H -0.0300 0.1864 0.6115 0.081 Uiso 1 1 calc R U . . .
H50B H -0.0640 0.2593 0.5685 0.081 Uiso 1 1 calc R U . . .
C51 C -0.0383(8) 0.1817(10) 0.4848(5) 0.051(4) Uani 1 1 d . . . . .
H51A H -0.0128 0.2375 0.4766 0.061 Uiso 1 1 calc R U . . .
H51B H -0.1041 0.1921 0.4844 0.061 Uiso 1 1 calc R U . . .
C52 C -0.0069(8) 0.1140(9) 0.4447(5) 0.048(4) Uani 1 1 d . . . . .
H52A H -0.0106 0.0555 0.4611 0.058 Uiso 1 1 calc R U . . .
H52B H -0.0486 0.1189 0.4146 0.058 Uiso 1 1 calc R U . . .
C53 C 0.1502(9) 0.0881(9) 0.4644(5) 0.053(4) Uani 1 1 d . . . . .
H53A H 0.1370 0.1221 0.4973 0.064 Uiso 1 1 calc R U . . .
H53B H 0.1440 0.0258 0.4729 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2445(8) 0.0970(8) 0.4479(5) 0.050(4) Uani 1 1 d . . . . .
H54A H 0.2829 0.0965 0.4795 0.060 Uiso 1 1 calc R U . . .
H54B H 0.2668 0.0479 0.4246 0.060 Uiso 1 1 calc R U . . .
C55 C 0.3288(9) 0.1973(8) 0.3996(5) 0.050(4) Uani 1 1 d . . . . .
H55A H 0.3665 0.1423 0.3922 0.059 Uiso 1 1 calc R U . . .
H55B H 0.3597 0.2319 0.4254 0.059 Uiso 1 1 calc R U . . .
C56 C 0.3111(9) 0.2489(8) 0.3489(5) 0.053(4) Uani 1 1 d . . . . .
H56A H 0.3655 0.2763 0.3379 0.064 Uiso 1 1 calc R U . . .
H56B H 0.2965 0.2089 0.3203 0.064 Uiso 1 1 calc R U . . .
C57 C 0.2645(10) 0.3917(8) 0.3802(5) 0.056(4) Uani 1 1 d . . . . .
H57A H 0.2977 0.4258 0.3544 0.067 Uiso 1 1 calc R U . . .
H57B H 0.3037 0.3760 0.4107 0.067 Uiso 1 1 calc R U . . .
C58 C 0.1818(10) 0.4454(8) 0.3989(5) 0.053(4) Uani 1 1 d . . . . .
H58A H 0.1981 0.5010 0.4141 0.064 Uiso 1 1 calc R U . . .
H58B H 0.1423 0.4598 0.3683 0.064 Uiso 1 1 calc R U . . .
C59 C 1.0516(9) 0.3238(10) 0.0059(6) 0.062(4) Uiso 1 1 d D . . . .
C60 C 0.9637(9) 0.3678(14) -0.0120(6) 0.027(5) Uiso 0.5 1 d D . P . .
C61 C 0.9103(13) 0.4513(11) 0.0667(6) 0.038(6) Uiso 0.5 1 d D . P . .
C62 C 0.8489(9) 0.4427(9) 0.1143(5) 0.056(4) Uiso 1 1 d D . . . .
C63 C 0.8518(8) 0.3429(8) 0.1897(5) 0.040(3) Uiso 1 1 d . . . . .
C64 C 0.7526(10) 0.3178(10) 0.1924(6) 0.065(4) Uiso 1 1 d . . . . .
C65 C 0.8042(13) 0.1491(12) 0.2431(7) 0.094(6) Uiso 1 1 d . . . . .
C67 C 0.9132(13) 0.0924(16) 0.1731(7) 0.112(7) Uiso 1 1 d D . . . .
C68 C 1.0091(13) 0.1010(12) 0.1562(10) 0.047(7) Uiso 0.5 1 d D . P . .
C69 C 1.0723(11) 0.2367(13) 0.1246(7) 0.032(6) Uiso 0.5 1 d D . P . .
C70 C 1.1080(11) 0.2173(11) 0.0696(6) 0.080(5) Uiso 1 1 d D . . . .
C71 C 1.0416(10) 0.1711(10) -0.0125(6) 0.071(5) Uiso 1 1 d D . . . .
C72 C 1.0055(11) 0.0864(11) 0.0032(9) 0.043(7) Uiso 0.5 1 d D . P . .
C73 C 0.8513(13) 0.129(2) -0.0215(7) 0.058(9) Uiso 0.5 1 d D . P . .
C74 C 0.7722(15) 0.1573(11) 0.0134(8) 0.025(5) Uiso 0.5 1 d D . P . .
C75 C 0.6754(10) 0.2413(10) 0.1187(6) 0.064(4) Uiso 1 1 d . . . . .
C60B C 0.9912(10) 0.3981(16) 0.0294(16) 0.121(15) Uiso 0.5 1 d D . P . .
C61B C 0.8242(13) 0.4320(18) 0.0570(7) 0.078(10) Uiso 0.5 1 d D . P . .
C67B C 0.951(3) 0.0679(19) 0.1950(14) 0.116(16) Uiso 0.5 1 d D . P . .
C68B C 0.944(3) 0.107(2) 0.1397(17) 0.16(2) Uiso 0.5 1 d D . P . .
C69B C 1.0829(15) 0.157(2) 0.1140(14) 0.142(18) Uiso 0.5 1 d D . P . .
C72B C 0.9473(14) 0.155(2) -0.0270(8) 0.101(13) Uiso 0.5 1 d D . P . .
C73B C 0.8236(11) 0.134(2) 0.0002(11) 0.073(10) Uiso 0.5 1 d D . P . .
C74B C 0.7411(15) 0.1478(11) 0.0353(11) 0.044(7) Uiso 0.5 1 d D . P . .
C66 C 0.7396(14) 0.1619(15) 0.2037(9) 0.112(7) Uiso 1 1 d . . . . .
Ce1 Ce 0.33037(4) 0.65506(4) 0.20319(2) 0.02079(17) Uani 1 1 d . . . . .
Ce2 Ce 0.48371(4) 0.81323(4) 0.18851(2) 0.01921(16) Uani 1 1 d . . . . .
Ce3 Ce 0.48092(4) 0.68534(4) 0.30491(2) 0.02477(17) Uani 1 1 d . . . . .
Li1 Li 0.8976(15) 0.2511(17) 0.0774(9) 0.061(7) Uani 1 1 d . . . . .
Li2 Li 0.1353(15) 0.2525(14) 0.3930(8) 0.046(6) Uani 1 1 d . . . . .
N1 N 0.1745(6) 0.6965(5) 0.2148(3) 0.024(2) Uani 1 1 d . . . . .
N2 N 0.3363(5) 0.5231(5) 0.1546(3) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.6092(6) 0.5888(5) 0.3260(3) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.4271(6) 0.7426(5) 0.3898(4) 0.033(2) Uani 1 1 d . . . . .
N5 N 0.4330(5) 0.9652(5) 0.1936(3) 0.024(2) Uani 1 1 d . . . . .
N6 N 0.5948(6) 0.8073(6) 0.1200(3) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.1349(7) 0.3975(6) 0.4389(4) 0.041(3) Uani 1 1 d . . . . .
N8 N 0.0827(7) 0.1180(7) 0.4237(4) 0.042(3) Uani 1 1 d . . . . .
N9 N 0.7451(9) 0.2275(8) 0.1685(6) 0.090(5) Uani 1 1 d . . . . .
N10 N 1.0374(7) 0.2392(8) 0.0307(4) 0.053(3) Uani 1 1 d . . . . .
O1 O 0.3838(5) 0.7659(5) 0.2505(3) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.4078(5) 0.5956(4) 0.2635(3) 0.0304(19) Uani 1 1 d . . . . .
O3 O 0.5586(5) 0.7515(4) 0.2506(3) 0.0266(18) Uani 1 1 d . . . . .
O4 O 0.4118(4) 0.7238(4) 0.1505(3) 0.0255(17) Uani 1 1 d . . . . .
O5 O 0.0796(6) 0.3154(7) 0.5390(3) 0.059(3) Uani 1 1 d . . . . .
O6 O -0.0087(6) 0.1489(7) 0.5368(4) 0.068(3) Uani 1 1 d . . . . .
O7 O 0.0261(6) 0.3279(5) 0.3682(3) 0.047(2) Uani 1 1 d . . . . .
O8 O 0.1085(6) 0.1899(5) 0.3217(3) 0.047(2) Uani 1 1 d . . . . .
O9 O 0.2398(6) 0.3147(5) 0.3558(3) 0.052(3) Uani 1 1 d . . . . .
O10 O 0.2455(6) 0.1792(5) 0.4196(3) 0.048(2) Uani 1 1 d . . . . .
O11 O 0.7756(8) 0.2312(7) 0.0514(4) 0.089(4) Uiso 1 1 d D . . . .
O12 O 0.9143(8) 0.1158(9) 0.0225(5) 0.031(4) Uiso 0.5 1 d D . P . .
O13 O 0.9907(8) 0.1881(8) 0.1307(5) 0.101(4) Uiso 1 1 d D . . . .
O14 O 0.9042(7) 0.1433(7) 0.2241(4) 0.083(3) Uiso 1 1 d D . . . .
O15 O 0.8758(5) 0.3542(5) 0.1353(3) 0.045(2) Uiso 1 1 d . . . . .
O16 O 0.8982(6) 0.3746(6) 0.0325(3) 0.051(2) Uiso 1 1 d D . . . .
O17 O 0.7828(9) 0.0447(11) 0.3638(5) 0.120(5) Uani 1 1 d . . . . .
Si1 Si 0.4216(2) 1.0139(2) 0.25403(13) 0.0296(8) Uani 1 1 d . . . . .
Si2 Si 0.4077(2) 1.0211(2) 0.13620(13) 0.0275(8) Uani 1 1 d . . . . .
Si3 Si 0.6892(2) 0.8529(2) 0.13639(14) 0.0371(9) Uani 1 1 d . . . . .
Si4 Si 0.5960(2) 0.7384(2) 0.06599(14) 0.0403(9) Uani 1 1 d . . . . .
Si5 Si 0.3985(2) 0.4285(2) 0.17361(13) 0.0330(8) Uani 1 1 d . . . . .
Si6 Si 0.2996(2) 0.5382(2) 0.09147(13) 0.0314(8) Uani 1 1 d . . . . .
Si7 Si 0.1029(2) 0.6198(2) 0.23217(14) 0.0322(8) Uani 1 1 d . . . . .
Si8 Si 0.1347(2) 0.8040(2) 0.20755(13) 0.0289(8) Uani 1 1 d . . . . .
Si9 Si 0.7096(2) 0.5958(2) 0.29492(14) 0.0376(9) Uani 1 1 d . . . . .
Si10 Si 0.5860(2) 0.5001(2) 0.36319(15) 0.0430(10) Uani 1 1 d . . . . .
Si11 Si 0.5003(3) 0.7760(2) 0.43489(14) 0.0429(9) Uani 1 1 d . . . . .
Si12 Si 0.3164(2) 0.7445(2) 0.40392(13) 0.0348(8) Uani 1 1 d . . . . .
C76 C 0.7054(13) 0.2733(13) 0.0753(8) 0.093(6) Uiso 1 1 d . . . . .


_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
C1 Si10 1.895(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si10 1.871(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si10 1.892(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si9 1.881(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si9 1.879(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si9 1.852(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si11 1.858(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si11 1.871(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si11 1.894(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si12 1.891(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si12 1.856(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si12 1.870(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.873(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.879(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.865(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.883(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.865(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si2 1.863(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si3 1.875(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si3 1.892(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si3 1.874(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si4 1.862(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si4 1.860(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si4 1.860(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si8 1.864(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si8 1.876(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si8 1.886(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si7 1.859(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si7 1.909(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si7 1.874(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si5 1.852(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si5 1.860(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si5 1.864(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si6 1.878(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si6 1.879(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si6 1.877(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.43(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O17 1.37(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O17 1.35(2) . ?
C39 C40 1.45(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N8 1.484(15) . ?
C41 C42 1.486(16) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O8 1.460(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O8 1.421(14) . ?
C43 C44 1.504(19) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O7 1.437(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O7 1.426(13) . ?
C45 C46 1.515(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N7 1.481(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N7 1.467(14) . ?
C47 C48 1.518(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O5 1.438(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O5 1.415(15) . ?
C49 C50 1.517(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O6 1.418(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O6 1.457(14) . ?
C51 C52 1.494(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N8 1.448(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.491(16) . ?
C53 N8 1.492(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O10 1.444(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O10 1.395(14) . ?
C55 C56 1.509(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O9 1.413(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O9 1.416(14) . ?
C57 C58 1.500(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N7 1.456(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N10 1.467(17) . ?
C59 C60 1.502(11) . ?
C59 C60B 1.509(12) . ?
C60 O16 1.478(9) . ?
C61 O16 1.488(9) . ?
C61 C62 1.516(11) . ?
C62 O15 1.477(15) . ?
C62 C61B 1.508(11) . ?
C63 O15 1.425(13) . ?
C63 C64 1.577(18) . ?
C64 N9 1.530(18) . ?
C65 C66 1.40(2) . ?
C65 O14 1.57(2) . ?
C67 O14 1.506(9) . ?
C67 C68 1.517(11) . ?
C68 O13 1.481(9) . ?
C69 C70 1.498(11) . ?
C69 O13 1.501(9) . ?
C70 N10 1.470(18) . ?
C70 C69B 1.511(12) . ?
C71 C72 1.502(11) . ?
C71 N10 1.509(18) . ?
C71 C72B 1.512(12) . ?
C72 O12 1.482(9) . ?
C73 O12 1.468(9) . ?
C73 C74 1.504(12) . ?
C74 O11 1.493(9) . ?
C75 C76 1.29(2) . ?
C75 N9 1.64(2) . ?
C60B O16 1.479(10) . ?
C61B O16 1.485(10) . ?
C67B O14 1.489(10) . ?
C67B C68B 1.514(12) . ?
C68B O13 1.492(10) . ?
C68B Li1 2.74(4) . ?
C69B O13 1.483(10) . ?
C72B O12 1.482(10) . ?
C73B O12 1.485(9) . ?
C73B C74B 1.514(12) . ?
C74B O11 1.485(9) . ?
C66 N9 1.34(2) . ?
Ce1 O2 2.080(7) . ?
Ce1 O4 2.132(7) . ?
Ce1 O1 2.294(7) . ?
Ce1 N2 2.367(8) . ?
Ce1 N1 2.389(9) . ?
Ce1 Si6 3.405(3) . ?
Ce1 Ce3 3.5051(9) . ?
Ce1 Ce2 3.5142(10) . ?
Ce2 O4 2.071(7) . ?
Ce2 O3 2.108(7) . ?
Ce2 O1 2.310(7) . ?
Ce2 N6 2.381(9) . ?
Ce2 N5 2.389(8) . ?
Ce2 Si3 3.447(3) . ?
Ce2 Ce3 3.5139(10) . ?
Ce3 O3 2.101(7) . ?
Ce3 O2 2.128(7) . ?
Ce3 O1 2.290(7) . ?
Ce3 N3 2.387(9) . ?
Ce3 N4 2.416(9) . ?
Ce3 Si10 3.450(3) . ?
Li1 O11 2.01(3) . ?
Li1 O13 2.12(2) . ?
Li1 O15 2.16(2) . ?
Li1 O16 2.20(3) . ?
Li1 N10 2.39(3) . ?
Li1 O12 2.49(3) . ?
Li2 O7 2.02(2) . ?
Li2 O10 2.04(2) . ?
Li2 O8 2.10(2) . ?
Li2 O9 2.12(2) . ?
Li2 N8 2.40(3) . ?
Li2 N7 2.51(2) . ?
N1 Si8 1.711(9) . ?
N1 Si7 1.718(9) . ?
N2 Si6 1.697(9) . ?
N2 Si5 1.720(9) . ?
N3 Si10 1.704(9) . ?
N3 Si9 1.705(10) . ?
N4 Si12 1.698(10) . ?
N4 Si11 1.707(9) . ?
N5 Si1 1.699(9) . ?
N5 Si2 1.703(9) . ?
N6 Si3 1.699(9) . ?
N6 Si4 1.727(9) . ?
O11 C76 1.326(19) . ?

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
Si10 C1 H1A 109.5 . . ?
Si10 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si10 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si10 C2 H2A 109.5 . . ?
Si10 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si10 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si10 C3 H3A 109.5 . . ?
Si10 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si10 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si9 C4 H4A 109.5 . . ?
Si9 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si9 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si9 C5 H5A 109.5 . . ?
Si9 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si9 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si9 C6 H6A 109.5 . . ?
Si9 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si9 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si11 C7 H7A 109.5 . . ?
Si11 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si11 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si11 C8 H8A 109.5 . . ?
Si11 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si11 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si11 C9 H9A 109.5 . . ?
Si11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si12 C10 H10A 109.5 . . ?
Si12 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si12 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si12 C11 H11A 109.5 . . ?
Si12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si12 C12 H12A 109.5 . . ?
Si12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si12 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si4 C22 H22A 109.5 . . ?
Si4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C24 H24A 109.5 . . ?
Si4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si8 C25 H25A 109.5 . . ?
Si8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si8 C26 H26A 109.5 . . ?
Si8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si8 C27 H27A 109.5 . . ?
Si8 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si8 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si7 C29 H29A 109.5 . . ?
Si7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si7 C30 H30A 109.5 . . ?
Si7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si6 C34 H34A 109.5 . . ?
Si6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si6 C36 H36A 109.5 . . ?
Si6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O17 C38 C37 114.4(19) . . ?
O17 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
O17 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O17 C39 C40 109(3) . . ?
O17 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O17 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 C42 109.4(10) . . ?
N8 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
N8 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O8 C42 C41 107.6(11) . . ?
O8 C42 H42A 110.2 . . ?
C41 C42 H42A 110.2 . . ?
O8 C42 H42B 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
O8 C43 C44 111.0(11) . . ?
O8 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
O8 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O7 C44 C43 105.5(12) . . ?
O7 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O7 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
O7 C45 C46 109.8(10) . . ?
O7 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O7 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
N7 C46 C45 112.3(10) . . ?
N7 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
N7 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
N7 C47 C48 114.1(11) . . ?
N7 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
N7 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
O5 C48 C47 110.6(11) . . ?
O5 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
O5 C49 C50 109.9(11) . . ?
O5 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O5 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
O6 C50 C49 109.6(12) . . ?
O6 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
O6 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
O6 C51 C52 107.5(11) . . ?
O6 C51 H51A 110.2 . . ?
C52 C51 H51A 110.2 . . ?
O6 C51 H51B 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
N8 C52 C51 116.3(11) . . ?
N8 C52 H52A 108.2 . . ?
C51 C52 H52A 108.2 . . ?
N8 C52 H52B 108.2 . . ?
C51 C52 H52B 108.2 . . ?
H52A C52 H52B 107.4 . . ?
C54 C53 N8 114.6(11) . . ?
C54 C53 H53A 108.6 . . ?
N8 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
N8 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
O10 C54 C53 107.2(10) . . ?
O10 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O10 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.5 . . ?
O10 C55 C56 106.1(11) . . ?
O10 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O10 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
O9 C56 C55 111.2(10) . . ?
O9 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
O9 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
O9 C57 C58 109.0(11) . . ?
O9 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
O9 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
N7 C58 C57 110.3(10) . . ?
N7 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
N7 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
N10 C59 C60 109.4(13) . . ?
N10 C59 C60B 112.3(17) . . ?
C60 C59 C60B 48.4(15) . . ?
O16 C60 C59 110.8(11) . . ?
O16 C61 C62 105.7(11) . . ?
O15 C62 C61B 106.8(14) . . ?
O15 C62 C61 103.8(12) . . ?
C61B C62 C61 54.3(13) . . ?
O15 C63 C64 108.2(10) . . ?
N9 C64 C63 111.2(12) . . ?
C66 C65 O14 116.7(17) . . ?
O14 C67 C68 102.9(15) . . ?
O13 C68 C67 95.2(15) . . ?
C70 C69 O13 106.0(13) . . ?
N10 C70 C69 109.7(14) . . ?
N10 C70 C69B 114.6(19) . . ?
C69 C70 C69B 49.1(17) . . ?
C72 C71 N10 115.0(14) . . ?
C72 C71 C72B 60.4(15) . . ?
N10 C71 C72B 108.4(18) . . ?
O12 C72 C71 102.4(13) . . ?
O12 C73 C74 94.9(15) . . ?
O11 C74 C73 120.8(18) . . ?
C76 C75 N9 117.1(15) . . ?
O16 C60B C59 110.4(12) . . ?
O16 C61B C62 106.2(11) . . ?
O14 C67B C68B 98(3) . . ?
O13 C68B C67B 116(3) . . ?
O13 C68B Li1 50.1(14) . . ?
C67B C68B Li1 148(3) . . ?
O13 C69B C70 106.3(13) . . ?
O12 C72B C71 101.9(13) . . ?
O12 C73B C74B 122(2) . . ?
O11 C74B C73B 86.5(19) . . ?
N9 C66 C65 119(2) . . ?
O2 Ce1 O4 109.8(3) . . ?
O2 Ce1 O1 73.5(3) . . ?
O4 Ce1 O1 72.5(3) . . ?
O2 Ce1 N2 91.9(3) . . ?
O4 Ce1 N2 97.3(3) . . ?
O1 Ce1 N2 157.2(3) . . ?
O2 Ce1 N1 122.2(3) . . ?
O4 Ce1 N1 122.1(3) . . ?
O1 Ce1 N1 98.5(3) . . ?
N2 Ce1 N1 104.1(3) . . ?
O2 Ce1 Si6 118.53(19) . . ?
O4 Ce1 Si6 82.30(18) . . ?
O1 Ce1 Si6 154.70(19) . . ?
N2 Ce1 Si6 27.4(2) . . ?
N1 Ce1 Si6 93.1(2) . . ?
O2 Ce1 Ce3 34.02(19) . . ?
O4 Ce1 Ce3 88.69(18) . . ?
O1 Ce1 Ce3 40.07(18) . . ?
N2 Ce1 Ce3 121.7(2) . . ?
N1 Ce1 Ce3 120.96(19) . . ?
Si6 Ce1 Ce3 143.75(6) . . ?
O2 Ce1 Ce2 89.50(19) . . ?
O4 Ce1 Ce2 32.74(17) . . ?
O1 Ce1 Ce2 40.42(19) . . ?
N2 Ce1 Ce2 124.6(2) . . ?
N1 Ce1 Ce2 121.21(19) . . ?
Si6 Ce1 Ce2 114.73(6) . . ?
Ce3 Ce1 Ce2 60.080(19) . . ?
O4 Ce2 O3 110.3(3) . . ?
O4 Ce2 O1 73.2(3) . . ?
O3 Ce2 O1 72.6(3) . . ?
O4 Ce2 N6 92.5(3) . . ?
O3 Ce2 N6 99.8(3) . . ?
O1 Ce2 N6 159.5(3) . . ?
O4 Ce2 N5 122.2(3) . . ?
O3 Ce2 N5 120.4(3) . . ?
O1 Ce2 N5 96.3(3) . . ?
N6 Ce2 N5 103.8(3) . . ?
O4 Ce2 Si3 118.4(2) . . ?
O3 Ce2 Si3 84.3(2) . . ?
O1 Ce2 Si3 156.83(18) . . ?
N6 Ce2 Si3 26.7(2) . . ?
N5 Ce2 Si3 93.4(2) . . ?
O4 Ce2 Ce3 89.4(2) . . ?
O3 Ce2 Ce3 33.33(19) . . ?
O1 Ce2 Ce3 39.97(18) . . ?
N6 Ce2 Ce3 128.0(2) . . ?
N5 Ce2 Ce3 118.6(2) . . ?
Si3 Ce2 Ce3 117.33(6) . . ?
O4 Ce2 Ce1 33.82(19) . . ?
O3 Ce2 Ce1 88.91(19) . . ?
O1 Ce2 Ce1 40.07(18) . . ?
N6 Ce2 Ce1 122.8(2) . . ?
N5 Ce2 Ce1 119.8(2) . . ?
Si3 Ce2 Ce1 144.33(6) . . ?
Ce3 Ce2 Ce1 59.832(19) . . ?
O3 Ce3 O2 109.6(3) . . ?
O3 Ce3 O1 73.2(3) . . ?
O2 Ce3 O1 72.7(3) . . ?
O3 Ce3 N3 89.5(3) . . ?
O2 Ce3 N3 98.7(3) . . ?
O1 Ce3 N3 156.0(3) . . ?
O3 Ce3 N4 124.8(3) . . ?
O2 Ce3 N4 120.1(3) . . ?
O1 Ce3 N4 99.2(3) . . ?
N3 Ce3 N4 104.4(3) . . ?
O3 Ce3 Si10 115.81(19) . . ?
O2 Ce3 Si10 84.6(2) . . ?
O1 Ce3 Si10 157.34(18) . . ?
N3 Ce3 Si10 26.8(2) . . ?
N4 Ce3 Si10 92.1(2) . . ?
O3 Ce3 Ce1 89.26(18) . . ?
O2 Ce3 Ce1 33.16(19) . . ?
O1 Ce3 Ce1 40.16(18) . . ?
N3 Ce3 Ce1 125.7(2) . . ?
N4 Ce3 Ce1 120.1(2) . . ?
Si10 Ce3 Ce1 117.32(6) . . ?
O3 Ce3 Ce2 33.46(18) . . ?
O2 Ce3 Ce2 88.75(19) . . ?
O1 Ce3 Ce2 40.41(19) . . ?
N3 Ce3 Ce2 119.1(2) . . ?
N4 Ce3 Ce2 123.3(2) . . ?
Si10 Ce3 Ce2 141.64(7) . . ?
Ce1 Ce3 Ce2 60.088(19) . . ?
O11 Li1 O13 136.4(15) . . ?
O11 Li1 O15 105.2(10) . . ?
O13 Li1 O15 87.1(9) . . ?
O11 Li1 O16 92.0(10) . . ?
O13 Li1 O16 131.5(14) . . ?
O15 Li1 O16 74.1(9) . . ?
O11 Li1 N10 129.6(12) . . ?
O13 Li1 N10 74.3(8) . . ?
O15 Li1 N10 117.0(12) . . ?
O16 Li1 N10 75.5(9) . . ?
O11 Li1 O12 73.0(9) . . ?
O13 Li1 O12 88.0(9) . . ?
O15 Li1 O12 170.4(14) . . ?
O16 Li1 O12 115.2(11) . . ?
N10 Li1 O12 69.4(7) . . ?
O11 Li1 C68B 104.0(14) . . ?
O13 Li1 C68B 32.7(8) . . ?
O15 Li1 C68B 102.3(14) . . ?
O16 Li1 C68B 164.0(14) . . ?
N10 Li1 C68B 93.0(14) . . ?
O12 Li1 C68B 69.5(12) . . ?
O7 Li2 O10 178.3(12) . . ?
O7 Li2 O8 79.0(8) . . ?
O10 Li2 O8 102.6(9) . . ?
O7 Li2 O9 101.9(10) . . ?
O10 Li2 O9 77.9(9) . . ?
O8 Li2 O9 91.2(8) . . ?
O7 Li2 N8 105.9(11) . . ?
O10 Li2 N8 74.8(8) . . ?
O8 Li2 N8 77.4(8) . . ?
O9 Li2 N8 147.1(10) . . ?
O7 Li2 N7 72.9(7) . . ?
O10 Li2 N7 105.5(9) . . ?
O8 Li2 N7 145.1(10) . . ?
O9 Li2 N7 75.0(8) . . ?
N8 Li2 N7 129.9(9) . . ?
Si8 N1 Si7 119.9(5) . . ?
Si8 N1 Ce1 119.5(4) . . ?
Si7 N1 Ce1 120.5(4) . . ?
Si6 N2 Si5 121.5(5) . . ?
Si6 N2 Ce1 112.8(4) . . ?
Si5 N2 Ce1 123.4(4) . . ?
Si10 N3 Si9 122.6(5) . . ?
Si10 N3 Ce3 113.9(5) . . ?
Si9 N3 Ce3 122.0(4) . . ?
Si12 N4 Si11 121.6(6) . . ?
Si12 N4 Ce3 118.3(4) . . ?
Si11 N4 Ce3 120.1(5) . . ?
Si1 N5 Si2 122.0(5) . . ?
Si1 N5 Ce2 119.3(4) . . ?
Si2 N5 Ce2 118.7(4) . . ?
Si3 N6 Si4 119.6(5) . . ?
Si3 N6 Ce2 114.3(4) . . ?
Si4 N6 Ce2 123.8(5) . . ?
C58 N7 C47 109.0(11) . . ?
C58 N7 C46 110.8(10) . . ?
C47 N7 C46 109.7(9) . . ?
C58 N7 Li2 99.6(8) . . ?
C47 N7 Li2 125.1(9) . . ?
C46 N7 Li2 102.0(9) . . ?
C52 N8 C41 109.6(10) . . ?
C52 N8 C53 110.8(10) . . ?
C41 N8 C53 110.3(10) . . ?
C52 N8 Li2 122.0(9) . . ?
C41 N8 Li2 101.3(8) . . ?
C53 N8 Li2 102.2(9) . . ?
C66 N9 C64 115.6(16) . . ?
C66 N9 C75 121.1(15) . . ?
C64 N9 C75 106.9(12) . . ?
C59 N10 C70 108.8(11) . . ?
C59 N10 C71 108.1(11) . . ?
C70 N10 C71 110.4(12) . . ?
C59 N10 Li1 109.3(10) . . ?
C70 N10 Li1 107.9(10) . . ?
C71 N10 Li1 112.4(10) . . ?
Ce3 O1 Ce1 99.8(3) . . ?
Ce3 O1 Ce2 99.6(3) . . ?
Ce1 O1 Ce2 99.5(3) . . ?
Ce1 O2 Ce3 112.8(3) . . ?
Ce3 O3 Ce2 113.2(3) . . ?
Ce2 O4 Ce1 113.4(3) . . ?
C49 O5 C48 112.5(10) . . ?
C50 O6 C51 113.9(11) . . ?
C45 O7 C44 114.3(9) . . ?
C45 O7 Li2 126.6(9) . . ?
C44 O7 Li2 117.0(9) . . ?
C43 O8 C42 114.5(10) . . ?
C43 O8 Li2 105.6(9) . . ?
C42 O8 Li2 114.1(9) . . ?
C56 O9 C57 114.0(10) . . ?
C56 O9 Li2 106.0(9) . . ?
C57 O9 Li2 116.7(9) . . ?
C55 O10 C54 115.1(9) . . ?
C55 O10 Li2 118.4(10) . . ?
C54 O10 Li2 124.8(10) . . ?
C76 O11 C74B 102.7(15) . . ?
C76 O11 C74 125.2(15) . . ?
C74B O11 C74 28.8(10) . . ?
C76 O11 Li1 118.3(12) . . ?
C74B O11 Li1 128.7(14) . . ?
C74 O11 Li1 115.5(13) . . ?
C73 O12 C72 111.6(15) . . ?
C73 O12 C72B 63.1(14) . . ?
C72 O12 C72B 61.6(15) . . ?
C73 O12 C73B 26.7(11) . . ?
C72 O12 C73B 138.0(18) . . ?
C72B O12 C73B 86.4(15) . . ?
C73 O12 Li1 107.5(14) . . ?
C72 O12 Li1 116.7(12) . . ?
C72B O12 Li1 97.8(17) . . ?
C73B O12 Li1 92.6(16) . . ?
C68 O13 C69B 74.6(13) . . ?
C68 O13 C68B 42(2) . . ?
C69B O13 C68B 105(3) . . ?
C68 O13 C69 113.1(14) . . ?
C69B O13 C69 49.6(17) . . ?
C68B O13 C69 153(3) . . ?
C68 O13 Li1 138.3(14) . . ?
C69B O13 Li1 122.2(15) . . ?
C68B O13 Li1 97(2) . . ?
C69 O13 Li1 104.8(13) . . ?
C67B O14 C67 33.2(16) . . ?
C67B O14 C65 125(2) . . ?
C67 O14 C65 108.6(12) . . ?
C63 O15 C62 113.5(9) . . ?
C63 O15 Li1 125.7(10) . . ?
C62 O15 Li1 116.4(10) . . ?
C60 O16 C60B 49.4(15) . . ?
C60 O16 C61B 143.8(15) . . ?
C60B O16 C61B 123.1(15) . . ?
C60 O16 C61 111.4(11) . . ?
C60B O16 C61 69.0(11) . . ?
C61B O16 C61 55.3(13) . . ?
C60 O16 Li1 112.0(11) . . ?
C60B O16 Li1 107.9(17) . . ?
C61B O16 Li1 103.9(14) . . ?
C61 O16 Li1 113.2(11) . . ?
C39 O17 C38 114(2) . . ?
N5 Si1 C15 112.5(5) . . ?
N5 Si1 C13 112.8(5) . . ?
C15 Si1 C13 104.6(5) . . ?
N5 Si1 C14 112.5(5) . . ?
C15 Si1 C14 108.4(5) . . ?
C13 Si1 C14 105.5(6) . . ?
N5 Si2 C18 111.0(5) . . ?
N5 Si2 C17 112.1(5) . . ?
C18 Si2 C17 105.3(5) . . ?
N5 Si2 C16 113.8(5) . . ?
C18 Si2 C16 107.5(5) . . ?
C17 Si2 C16 106.8(5) . . ?
N6 Si3 C21 113.7(5) . . ?
N6 Si3 C19 110.1(5) . . ?
C21 Si3 C19 106.1(6) . . ?
N6 Si3 C20 115.7(5) . . ?
C21 Si3 C20 105.5(6) . . ?
C19 Si3 C20 104.9(6) . . ?
N6 Si3 Ce2 39.0(3) . . ?
C21 Si3 Ce2 119.5(5) . . ?
C19 Si3 Ce2 71.7(4) . . ?
C20 Si3 Ce2 134.2(4) . . ?
N6 Si4 C24 115.0(5) . . ?
N6 Si4 C23 110.5(5) . . ?
C24 Si4 C23 106.6(6) . . ?
N6 Si4 C22 113.8(6) . . ?
C24 Si4 C22 102.6(6) . . ?
C23 Si4 C22 107.7(8) . . ?
N2 Si5 C31 114.5(5) . . ?
N2 Si5 C32 112.2(5) . . ?
C31 Si5 C32 105.4(6) . . ?
N2 Si5 C33 114.5(5) . . ?
C31 Si5 C33 104.4(6) . . ?
C32 Si5 C33 104.9(6) . . ?
N2 Si6 C36 110.3(5) . . ?
N2 Si6 C34 114.0(5) . . ?
C36 Si6 C34 104.8(5) . . ?
N2 Si6 C35 112.7(5) . . ?
C36 Si6 C35 106.6(5) . . ?
C34 Si6 C35 107.8(6) . . ?
N2 Si6 Ce1 39.8(3) . . ?
C36 Si6 Ce1 71.0(3) . . ?
C34 Si6 Ce1 119.9(4) . . ?
C35 Si6 Ce1 131.4(4) . . ?
N1 Si7 C28 109.9(5) . . ?
N1 Si7 C30 114.5(5) . . ?
C28 Si7 C30 106.4(6) . . ?
N1 Si7 C29 114.7(5) . . ?
C28 Si7 C29 105.8(5) . . ?
C30 Si7 C29 104.9(6) . . ?
N1 Si8 C25 110.7(5) . . ?
N1 Si8 C26 114.0(5) . . ?
C25 Si8 C26 106.4(5) . . ?
N1 Si8 C27 113.6(5) . . ?
C25 Si8 C27 106.3(6) . . ?
C26 Si8 C27 105.2(6) . . ?
N3 Si9 C6 115.1(5) . . ?
N3 Si9 C5 112.0(5) . . ?
C6 Si9 C5 107.8(6) . . ?
N3 Si9 C4 114.8(6) . . ?
C6 Si9 C4 101.4(6) . . ?
C5 Si9 C4 104.7(6) . . ?
N3 Si10 C2 110.1(5) . . ?
N3 Si10 C3 114.0(6) . . ?
C2 Si10 C3 105.4(6) . . ?
N3 Si10 C1 113.9(6) . . ?
C2 Si10 C1 104.8(6) . . ?
C3 Si10 C1 108.0(7) . . ?
N3 Si10 Ce3 39.2(3) . . ?
C2 Si10 Ce3 71.2(4) . . ?
C3 Si10 Ce3 120.6(5) . . ?
C1 Si10 Ce3 130.7(5) . . ?
N4 Si11 C7 111.2(5) . . ?
N4 Si11 C8 112.2(5) . . ?
C7 Si11 C8 105.7(7) . . ?
N4 Si11 C9 114.0(5) . . ?
C7 Si11 C9 106.6(6) . . ?
C8 Si11 C9 106.6(6) . . ?
N4 Si12 C11 113.8(5) . . ?
N4 Si12 C12 112.0(5) . . ?
C11 Si12 C12 105.8(6) . . ?
N4 Si12 C10 114.1(6) . . ?
C11 Si12 C10 106.7(6) . . ?
C12 Si12 C10 103.6(6) . . ?
C75 C76 O11 118.8(18) . . ?

_refine_diff_density_max         2.197
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 1569782'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H90 Ce Li N5 O7 Si6'
_chemical_formula_weight         1020.72

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2803(14)
_cell_length_b                   15.8306(16)
_cell_length_c                   22.128(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.570(5)
_cell_angle_gamma                90
_cell_volume                     5373.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    799
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      19.6

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20203
_diffrn_reflns_av_unetI/netI     0.2128
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.327
_diffrn_reflns_theta_max         24.260
_diffrn_reflns_theta_full        24.260
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8631
_reflns_number_gt                4359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+1.1726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8631
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1866
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9182(7) 0.2423(7) 0.4274(7) 0.046(4) Uani 1 1 d . . . . .
H1A H 0.9243 0.2395 0.3844 0.055 Uiso 1 1 calc R U . . .
H1B H 0.9716 0.2182 0.4588 0.055 Uiso 1 1 calc R U . . .
C2 C 0.9091(7) 0.3327(8) 0.4442(7) 0.050(4) Uani 1 1 d . . . . .
H2A H 0.9193 0.3367 0.4908 0.061 Uiso 1 1 calc R U . . .
H2B H 0.9547 0.3665 0.4350 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8213(9) 0.4156(8) 0.3557(7) 0.060(4) Uani 1 1 d . . . . .
H3A H 0.8736 0.4520 0.3658 0.072 Uiso 1 1 calc R U . . .
H3B H 0.7697 0.4531 0.3452 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8149(8) 0.3623(7) 0.2964(7) 0.047(4) Uani 1 1 d . . . . .
H4A H 0.7929 0.3965 0.2567 0.056 Uiso 1 1 calc R U . . .
H4B H 0.8723 0.3383 0.2996 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7202(8) 0.2580(8) 0.2344(6) 0.049(4) Uani 1 1 d . . . . .
H5A H 0.7069 0.1982 0.2405 0.059 Uiso 1 1 calc R U . . .
H5B H 0.7642 0.2590 0.2126 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6383(8) 0.3014(9) 0.1928(6) 0.048(4) Uani 1 1 d . . . . .
H6A H 0.6523 0.3594 0.1827 0.057 Uiso 1 1 calc R U . . .
H6B H 0.6135 0.2702 0.1520 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5727(8) 0.3886(7) 0.2547(6) 0.044(3) Uani 1 1 d . . . . .
H7A H 0.5317 0.4251 0.2219 0.053 Uiso 1 1 calc R U . . .
H7B H 0.6314 0.4140 0.2658 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5463(8) 0.3884(8) 0.3136(7) 0.055(4) Uani 1 1 d . . . . .
H8A H 0.5485 0.4468 0.3301 0.066 Uiso 1 1 calc R U . . .
H8B H 0.4856 0.3678 0.3023 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5794(8) 0.3313(10) 0.4175(6) 0.050(4) Uani 1 1 d . . . . .
H9A H 0.5948 0.3852 0.4413 0.060 Uiso 1 1 calc R U . . .
H9B H 0.5154 0.3239 0.4047 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6208(9) 0.2647(10) 0.4573(7) 0.069(5) Uani 1 1 d . . . . .
H10A H 0.5893 0.2118 0.4402 0.083 Uiso 1 1 calc R U . . .
H10B H 0.6166 0.2742 0.5004 0.083 Uiso 1 1 calc R U . . .
C11 C 0.7535(11) 0.1888(11) 0.4994(7) 0.084(6) Uani 1 1 d . . . . .
H11A H 0.7196 0.1362 0.4854 0.101 Uiso 1 1 calc R U . . .
H11B H 0.7599 0.1985 0.5449 0.101 Uiso 1 1 calc R U . . .
C12 C 0.8424(8) 0.1782(9) 0.4934(6) 0.050(4) Uani 1 1 d . . . . .
H12A H 0.8832 0.2183 0.5228 0.060 Uiso 1 1 calc R U . . .
H12B H 0.8636 0.1203 0.5070 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8408(6) 0.1137(7) 0.3908(6) 0.033(3) Uani 1 1 d . . . . .
H13A H 0.8892 0.0765 0.4157 0.039 Uiso 1 1 calc R U . . .
H13B H 0.8500 0.1278 0.3499 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7556(6) 0.0666(6) 0.3763(5) 0.027(3) Uani 1 1 d . . . . .
H14A H 0.7551 0.0170 0.3489 0.032 Uiso 1 1 calc R U . . .
H14B H 0.7490 0.0462 0.4167 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6044(6) 0.0780(7) 0.3273(5) 0.031(3) Uani 1 1 d . . . . .
H15A H 0.5895 0.0658 0.3662 0.037 Uiso 1 1 calc R U . . .
H15B H 0.6085 0.0236 0.3063 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5353(7) 0.1319(8) 0.2825(6) 0.038(3) Uani 1 1 d . . . . .
H16A H 0.4768 0.1095 0.2780 0.046 Uiso 1 1 calc R U . . .
H16B H 0.5395 0.1904 0.2989 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4892(8) 0.1817(8) 0.1741(6) 0.052(4) Uani 1 1 d . . . . .
H17A H 0.4298 0.1582 0.1640 0.063 Uiso 1 1 calc R U . . .
H17B H 0.5048 0.1788 0.1346 0.063 Uiso 1 1 calc R U . . .
C18 C 0.4884(8) 0.2733(8) 0.1934(6) 0.053(4) Uani 1 1 d . . . . .
H18A H 0.4612 0.3079 0.1546 0.063 Uiso 1 1 calc R U . . .
H18B H 0.4524 0.2790 0.2215 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4338(6) 0.0965(7) 0.4194(6) 0.035(3) Uani 1 1 d . . . . .
H19A H 0.4126 0.0396 0.4047 0.053 Uiso 1 1 calc R U . . .
H19B H 0.4934 0.0931 0.4498 0.053 Uiso 1 1 calc R U . . .
H19C H 0.4332 0.1311 0.3825 0.053 Uiso 1 1 calc R U . . .
C20 C 0.4121(6) 0.2489(7) 0.4980(5) 0.031(3) Uani 1 1 d . . . . .
H20A H 0.4037 0.2920 0.4647 0.046 Uiso 1 1 calc R U . . .
H20B H 0.4746 0.2405 0.5204 0.046 Uiso 1 1 calc R U . . .
H20C H 0.3843 0.2674 0.5288 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3664(7) 0.0749(7) 0.5291(5) 0.035(3) Uani 1 1 d . . . . .
H21A H 0.3295 0.0982 0.5522 0.053 Uiso 1 1 calc R U . . .
H21B H 0.4267 0.0712 0.5583 0.053 Uiso 1 1 calc R U . . .
H21C H 0.3455 0.0184 0.5131 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2037(7) -0.0146(6) 0.3730(5) 0.032(3) Uani 1 1 d . . . . .
H22A H 0.2261 -0.0095 0.3372 0.048 Uiso 1 1 calc R U . . .
H22B H 0.1516 -0.0505 0.3601 0.048 Uiso 1 1 calc R U . . .
H22C H 0.2484 -0.0401 0.4099 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1372(6) 0.0783(7) 0.4669(5) 0.026(3) Uani 1 1 d . . . . .
H23A H 0.1860 0.0580 0.5036 0.038 Uiso 1 1 calc R U . . .
H23B H 0.0898 0.0368 0.4563 0.038 Uiso 1 1 calc R U . . .
H23C H 0.1163 0.1323 0.4779 0.038 Uiso 1 1 calc R U . . .
C24 C 0.0747(6) 0.1278(6) 0.3279(5) 0.024(3) Uani 1 1 d . . . . .
H24A H 0.0589 0.1854 0.3361 0.037 Uiso 1 1 calc R U . . .
H24B H 0.0263 0.0894 0.3250 0.037 Uiso 1 1 calc R U . . .
H24C H 0.0870 0.1265 0.2875 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1506(7) 0.3132(7) 0.4664(5) 0.032(3) Uani 1 1 d . . . . .
H25A H 0.1158 0.2921 0.4238 0.047 Uiso 1 1 calc R U . . .
H25B H 0.1137 0.3174 0.4933 0.047 Uiso 1 1 calc R U . . .
H25C H 0.1988 0.2741 0.4862 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2772(7) 0.4493(7) 0.5382(5) 0.040(3) Uani 1 1 d . . . . .
H26A H 0.3291 0.4139 0.5466 0.061 Uiso 1 1 calc R U . . .
H26B H 0.2514 0.4400 0.5718 0.061 Uiso 1 1 calc R U . . .
H26C H 0.2936 0.5089 0.5381 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1011(7) 0.4953(7) 0.4440(6) 0.039(3) Uani 1 1 d . . . . .
H27A H 0.1208 0.5535 0.4425 0.058 Uiso 1 1 calc R U . . .
H27B H 0.0772 0.4898 0.4791 0.058 Uiso 1 1 calc R U . . .
H27C H 0.0558 0.4814 0.4033 0.058 Uiso 1 1 calc R U . . .
C28 C 0.4076(6) 0.5050(7) 0.4217(6) 0.039(3) Uani 1 1 d . . . . .
H28A H 0.4163 0.5068 0.4677 0.059 Uiso 1 1 calc R U . . .
H28B H 0.4334 0.5554 0.4097 0.059 Uiso 1 1 calc R U . . .
H28C H 0.4356 0.4544 0.4121 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2749(7) 0.4953(8) 0.2880(5) 0.045(3) Uani 1 1 d . . . . .
H29A H 0.2975 0.4410 0.2791 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3071 0.5415 0.2766 0.067 Uiso 1 1 calc R U . . .
H29C H 0.2129 0.4999 0.2625 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2445(8) 0.6077(7) 0.3885(7) 0.058(4) Uani 1 1 d . . . . .
H30A H 0.1817 0.6099 0.3650 0.088 Uiso 1 1 calc R U . . .
H30B H 0.2740 0.6525 0.3729 0.088 Uiso 1 1 calc R U . . .
H30C H 0.2550 0.6159 0.4344 0.088 Uiso 1 1 calc R U . . .
C31 C 0.0368(6) 0.3967(7) 0.2745(6) 0.034(3) Uani 1 1 d . . . . .
H31A H 0.0300 0.3601 0.3083 0.051 Uiso 1 1 calc R U . . .
H31B H -0.0156 0.4315 0.2568 0.051 Uiso 1 1 calc R U . . .
H31C H 0.0876 0.4333 0.2926 0.051 Uiso 1 1 calc R U . . .
C32 C -0.0476(6) 0.2625(7) 0.1815(5) 0.033(3) Uani 1 1 d . . . . .
H32A H -0.0462 0.2276 0.1453 0.050 Uiso 1 1 calc R U . . .
H32B H -0.0995 0.2987 0.1680 0.050 Uiso 1 1 calc R U . . .
H32C H -0.0496 0.2260 0.2167 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0478(7) 0.4019(7) 0.1411(5) 0.033(3) Uani 1 1 d . . . . .
H33A H 0.0996 0.4382 0.1535 0.049 Uiso 1 1 calc R U . . .
H33B H -0.0047 0.4370 0.1306 0.049 Uiso 1 1 calc R U . . .
H33C H 0.0462 0.3681 0.1036 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0985(7) 0.1584(8) 0.1247(5) 0.038(3) Uani 1 1 d . . . . .
H34A H 0.0645 0.1247 0.1450 0.057 Uiso 1 1 calc R U . . .
H34B H 0.1249 0.1211 0.1009 0.057 Uiso 1 1 calc R U . . .
H34C H 0.0602 0.1991 0.0951 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2460(7) 0.2834(7) 0.1454(5) 0.035(3) Uani 1 1 d . . . . .
H35A H 0.2054 0.3242 0.1176 0.053 Uiso 1 1 calc R U . . .
H35B H 0.2699 0.2471 0.1195 0.053 Uiso 1 1 calc R U . . .
H35C H 0.2937 0.3138 0.1771 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2650(7) 0.1325(8) 0.2338(6) 0.042(3) Uani 1 1 d . . . . .
H36A H 0.3166 0.1594 0.2642 0.063 Uiso 1 1 calc R U . . .
H36B H 0.2826 0.0974 0.2037 0.063 Uiso 1 1 calc R U . . .
H36C H 0.2365 0.0971 0.2573 0.063 Uiso 1 1 calc R U . . .
Ce1 Ce 0.24442(4) 0.28851(4) 0.34527(3) 0.02192(19) Uani 1 1 d . . . . .
Li1 Li 0.7236(12) 0.2672(12) 0.3743(10) 0.039(6) Uani 1 1 d . . . . .
N1 N 0.1473(5) 0.2743(5) 0.2371(4) 0.018(2) Uani 1 1 d . . . . .
N2 N 0.2379(5) 0.4170(5) 0.3969(4) 0.019(2) Uani 1 1 d . . . . .
N3 N 0.2572(5) 0.1630(5) 0.4072(4) 0.018(2) Uani 1 1 d . . . . .
N4 N 0.8431(5) 0.1926(6) 0.4275(5) 0.034(3) Uani 1 1 d . . . . .
N5 N 0.5742(6) 0.3047(6) 0.2265(5) 0.041(3) Uani 1 1 d . . . . .
O1 O 0.3530(4) 0.2947(5) 0.3370(3) 0.0317(18) Uani 1 1 d . . . . .
O2 O 0.6861(4) 0.1212(4) 0.3445(3) 0.0302(19) Uani 1 1 d . . . . .
O3 O 0.5488(5) 0.1305(5) 0.2223(4) 0.044(2) Uani 1 1 d . . . . .
O4 O 0.7093(5) 0.2541(6) 0.4637(4) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.6035(4) 0.3350(5) 0.3626(4) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.8261(5) 0.3684(5) 0.4102(4) 0.043(2) Uani 1 1 d . . . . .
O7 O 0.7562(4) 0.2989(5) 0.2970(4) 0.034(2) Uani 1 1 d . . . . .
Si1 Si 0.28852(19) 0.5020(2) 0.37545(16) 0.0276(8) Uani 1 1 d . . . . .
Si2 Si 0.19572(19) 0.42105(19) 0.45814(15) 0.0255(8) Uani 1 1 d . . . . .
Si3 Si 0.05242(18) 0.3300(2) 0.20921(15) 0.0254(8) Uani 1 1 d . . . . .
Si4 Si 0.18662(18) 0.2164(2) 0.18798(14) 0.0261(7) Uani 1 1 d . . . . .
Si5 Si 0.36128(19) 0.1457(2) 0.45969(15) 0.0259(8) Uani 1 1 d . . . . .
Si6 Si 0.17473(19) 0.09326(19) 0.39559(15) 0.0247(8) Uani 1 1 d . . . . .


_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
C1 N4 1.455(12) . ?
C1 C2 1.498(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O6 1.425(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O6 1.399(14) . ?
C3 C4 1.535(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O7 1.390(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O7 1.461(14) . ?
C5 C6 1.508(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N5 1.473(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N5 1.471(14) . ?
C7 C8 1.502(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.444(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.394(18) . ?
C9 O5 1.398(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.410(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O4 1.351(15) . ?
C11 C12 1.506(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.480(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N4 1.483(13) . ?
C13 C14 1.512(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.411(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.428(11) . ?
C15 C16 1.493(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O3 1.420(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O3 1.430(13) . ?
C17 C18 1.513(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N5 1.432(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 Si5 1.871(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si5 1.898(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si5 1.881(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si6 1.884(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si6 1.889(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si6 1.886(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si2 1.892(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si2 1.878(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.879(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.865(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.876(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.881(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si3 1.875(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si3 1.871(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si3 1.869(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si4 1.875(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si4 1.886(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si4 1.885(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Ce1 O1 1.840(7) . ?
Ce1 N2 2.353(8) . ?
Ce1 N3 2.383(8) . ?
Ce1 N1 2.397(8) . ?
Ce1 Si5 3.452(3) . ?
Ce1 Si1 3.472(3) . ?
Ce1 Si4 3.480(3) . ?
Li1 O7 2.02(2) . ?
Li1 O4 2.08(2) . ?
Li1 O5 2.169(19) . ?
Li1 N4 2.24(2) . ?
Li1 O6 2.26(2) . ?
Li1 O2 2.43(2) . ?
N1 Si4 1.702(8) . ?
N1 Si3 1.705(8) . ?
N2 Si2 1.713(8) . ?
N2 Si1 1.724(8) . ?
N3 Si6 1.690(8) . ?
N3 Si5 1.725(8) . ?

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
N4 C1 C2 111.3(10) . . ?
N4 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N4 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O6 C2 C1 113.7(10) . . ?
O6 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
O6 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O6 C3 C4 114.3(10) . . ?
O6 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
O6 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O7 C4 C3 103.8(9) . . ?
O7 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
O7 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
O7 C5 C6 111.7(10) . . ?
O7 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
O7 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N5 C6 C5 109.7(10) . . ?
N5 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N5 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N5 C7 C8 114.6(11) . . ?
N5 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N5 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O5 C8 C7 110.7(9) . . ?
O5 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 O5 111.3(11) . . ?
C10 C9 H9A 109.4 . . ?
O5 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
O5 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 O4 114.6(12) . . ?
C9 C10 H10A 108.6 . . ?
O4 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
O4 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
O4 C11 C12 111.9(12) . . ?
O4 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
O4 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 113.2(10) . . ?
N4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N4 C13 C14 112.6(8) . . ?
N4 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
O2 C14 C13 109.2(9) . . ?
O2 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O2 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O2 C15 C16 109.3(9) . . ?
O2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O3 C16 C15 107.2(9) . . ?
O3 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
O3 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O3 C17 C18 113.6(10) . . ?
O3 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
O3 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N5 C18 C17 112.2(10) . . ?
N5 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N5 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C21 H21A 109.5 . . ?
Si5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 Ce1 N2 101.7(3) . . ?
O1 Ce1 N3 101.5(3) . . ?
N2 Ce1 N3 116.8(3) . . ?
O1 Ce1 N1 103.9(3) . . ?
N2 Ce1 N1 116.4(3) . . ?
N3 Ce1 N1 113.4(3) . . ?
O1 Ce1 Si5 78.2(2) . . ?
N2 Ce1 Si5 108.3(2) . . ?
N3 Ce1 Si5 27.31(18) . . ?
N1 Ce1 Si5 133.49(19) . . ?
O1 Ce1 Si1 79.8(2) . . ?
N2 Ce1 Si1 26.53(19) . . ?
N3 Ce1 Si1 136.7(2) . . ?
N1 Ce1 Si1 107.96(19) . . ?
Si5 Ce1 Si1 117.94(8) . . ?
O1 Ce1 Si4 82.2(2) . . ?
N2 Ce1 Si4 136.8(2) . . ?
N3 Ce1 Si4 104.13(19) . . ?
N1 Ce1 Si4 26.28(18) . . ?
Si5 Ce1 Si4 114.63(8) . . ?
Si1 Ce1 Si4 118.75(8) . . ?
O7 Li1 O4 167.8(12) . . ?
O7 Li1 O5 105.0(9) . . ?
O4 Li1 O5 77.3(7) . . ?
O7 Li1 N4 98.5(8) . . ?
O4 Li1 N4 78.6(8) . . ?
O5 Li1 N4 155.8(11) . . ?
O7 Li1 O6 75.4(7) . . ?
O4 Li1 O6 92.4(9) . . ?
O5 Li1 O6 102.8(9) . . ?
N4 Li1 O6 77.3(7) . . ?
O7 Li1 O2 96.9(9) . . ?
O4 Li1 O2 93.7(8) . . ?
O5 Li1 O2 107.7(8) . . ?
N4 Li1 O2 74.7(6) . . ?
O6 Li1 O2 149.5(9) . . ?
Si4 N1 Si3 122.4(5) . . ?
Si4 N1 Ce1 115.1(4) . . ?
Si3 N1 Ce1 121.8(4) . . ?
Si2 N2 Si1 123.0(5) . . ?
Si2 N2 Ce1 120.8(4) . . ?
Si1 N2 Ce1 115.9(4) . . ?
Si6 N3 Si5 123.4(5) . . ?
Si6 N3 Ce1 123.0(4) . . ?
Si5 N3 Ce1 113.4(4) . . ?
C1 N4 C12 111.6(9) . . ?
C1 N4 C13 108.8(8) . . ?
C12 N4 C13 113.8(10) . . ?
C1 N4 Li1 107.2(9) . . ?
C12 N4 Li1 107.8(8) . . ?
C13 N4 Li1 107.4(8) . . ?
C18 N5 C7 112.2(9) . . ?
C18 N5 C6 117.7(10) . . ?
C7 N5 C6 111.3(10) . . ?
C14 O2 C15 111.0(8) . . ?
C14 O2 Li1 111.2(7) . . ?
C15 O2 Li1 131.1(7) . . ?
C16 O3 C17 114.3(9) . . ?
C11 O4 C10 118.4(11) . . ?
C11 O4 Li1 115.1(9) . . ?
C10 O4 Li1 109.2(9) . . ?
C9 O5 C8 112.3(9) . . ?
C9 O5 Li1 112.3(9) . . ?
C8 O5 Li1 135.2(9) . . ?
C3 O6 C2 115.9(10) . . ?
C3 O6 Li1 104.8(9) . . ?
C2 O6 Li1 111.3(8) . . ?
C4 O7 C5 111.6(9) . . ?
C4 O7 Li1 124.4(10) . . ?
C5 O7 Li1 123.9(9) . . ?
N2 Si1 C28 111.9(5) . . ?
N2 Si1 C29 109.8(5) . . ?
C28 Si1 C29 108.1(5) . . ?
N2 Si1 C30 114.2(5) . . ?
C28 Si1 C30 105.8(6) . . ?
C29 Si1 C30 106.8(6) . . ?
N2 Si1 Ce1 37.6(3) . . ?
C28 Si1 Ce1 103.9(4) . . ?
C29 Si1 Ce1 78.5(4) . . ?
C30 Si1 Ce1 146.2(4) . . ?
N2 Si2 C26 114.3(5) . . ?
N2 Si2 C27 114.6(5) . . ?
C26 Si2 C27 106.7(5) . . ?
N2 Si2 C25 108.3(4) . . ?
C26 Si2 C25 107.4(5) . . ?
C27 Si2 C25 104.9(5) . . ?
N1 Si3 C33 113.2(4) . . ?
N1 Si3 C32 114.0(5) . . ?
C33 Si3 C32 106.7(5) . . ?
N1 Si3 C31 110.7(4) . . ?
C33 Si3 C31 107.4(5) . . ?
C32 Si3 C31 104.2(5) . . ?
N1 Si4 C34 112.6(4) . . ?
N1 Si4 C36 111.6(5) . . ?
C34 Si4 C36 105.5(5) . . ?
N1 Si4 C35 112.4(5) . . ?
C34 Si4 C35 107.1(5) . . ?
C36 Si4 C35 107.3(5) . . ?
N1 Si4 Ce1 38.6(3) . . ?
C34 Si4 Ce1 142.3(4) . . ?
C36 Si4 Ce1 77.6(4) . . ?
C35 Si4 Ce1 107.6(4) . . ?
N3 Si5 C19 112.3(5) . . ?
N3 Si5 C21 114.1(4) . . ?
C19 Si5 C21 106.2(5) . . ?
N3 Si5 C20 110.3(4) . . ?
C19 Si5 C20 108.7(5) . . ?
C21 Si5 C20 104.7(5) . . ?
N3 Si5 Ce1 39.3(3) . . ?
C19 Si5 Ce1 101.7(4) . . ?
C21 Si5 Ce1 148.4(4) . . ?
C20 Si5 Ce1 79.3(3) . . ?
N3 Si6 C22 112.1(4) . . ?
N3 Si6 C24 111.2(4) . . ?
C22 Si6 C24 106.2(5) . . ?
N3 Si6 C23 114.7(4) . . ?
C22 Si6 C23 106.7(5) . . ?
C24 Si6 C23 105.4(4) . . ?

_refine_diff_density_max         2.609
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_Complex_4
_database_code_depnum_ccdc_archive 'CCDC 1569784'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H99 Ce Li N5 O7 Si7'
_chemical_formula_weight         1093.92

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3389(7)
_cell_length_b                   15.0467(5)
_cell_length_c                   21.7679(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.901(2)
_cell_angle_gamma                90
_cell_volume                     6027.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    749
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             2332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.936
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33086
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_full        24.710
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10257
_reflns_number_gt                7615
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+5.1604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10257
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5963(4) 0.8466(4) 0.1736(3) 0.0488(16) Uani 1 1 d . . . . .
H1A H 0.5450 0.8488 0.1714 0.073 Uiso 1 1 calc R U . . .
H1B H 0.6004 0.8488 0.1298 0.073 Uiso 1 1 calc R U . . .
H1C H 0.6220 0.8975 0.1985 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5855(3) 0.6453(4) 0.1650(3) 0.0432(15) Uani 1 1 d . . . . .
H2A H 0.6074 0.5888 0.1837 0.065 Uiso 1 1 calc R U . . .
H2B H 0.5866 0.6500 0.1205 0.065 Uiso 1 1 calc R U . . .
H2C H 0.5350 0.6476 0.1655 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7327(3) 0.7352(4) 0.2089(3) 0.0455(15) Uani 1 1 d . . . . .
H3A H 0.7594 0.7887 0.2286 0.068 Uiso 1 1 calc R U . . .
H3B H 0.7310 0.7318 0.1635 0.068 Uiso 1 1 calc R U . . .
H3C H 0.7574 0.6825 0.2319 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4276(3) 0.7395(4) 0.2300(3) 0.0524(17) Uani 1 1 d . . . . .
H4A H 0.3952 0.7878 0.2335 0.079 Uiso 1 1 calc R U . . .
H4B H 0.4023 0.7002 0.1942 0.079 Uiso 1 1 calc R U . . .
H4C H 0.4708 0.7644 0.2219 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5098(3) 0.5758(4) 0.2957(3) 0.0426(14) Uani 1 1 d . . . . .
H5A H 0.5563 0.5958 0.2913 0.064 Uiso 1 1 calc R U . . .
H5B H 0.4826 0.5433 0.2567 0.064 Uiso 1 1 calc R U . . .
H5C H 0.5188 0.5366 0.3333 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3692(3) 0.6252(5) 0.3143(3) 0.0570(18) Uani 1 1 d . . . . .
H6A H 0.3806 0.5863 0.3522 0.085 Uiso 1 1 calc R U . . .
H6B H 0.3452 0.5907 0.2755 0.085 Uiso 1 1 calc R U . . .
H6C H 0.3368 0.6730 0.3192 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4115(3) 0.8960(4) 0.3629(3) 0.0528(17) Uani 1 1 d . . . . .
H7A H 0.4411 0.9287 0.3411 0.079 Uiso 1 1 calc R U . . .
H7B H 0.3948 0.9368 0.3905 0.079 Uiso 1 1 calc R U . . .
H7C H 0.3694 0.8699 0.3306 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4081(4) 0.7482(5) 0.4549(4) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.3646 0.7253 0.4226 0.090 Uiso 1 1 calc R U . . .
H8B H 0.3939 0.7904 0.4832 0.090 Uiso 1 1 calc R U . . .
H8C H 0.4351 0.6988 0.4807 0.090 Uiso 1 1 calc R U . . .
C9 C 0.5394(3) 0.8600(4) 0.4808(3) 0.0410(14) Uani 1 1 d . . . . .
H9A H 0.5668 0.8142 0.5104 0.061 Uiso 1 1 calc R U . . .
H9B H 0.5167 0.9005 0.5042 0.061 Uiso 1 1 calc R U . . .
H9C H 0.5724 0.8934 0.4631 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7013(4) 1.0628(4) 0.4365(3) 0.0563(18) Uani 1 1 d . . . . .
H10A H 0.6631 1.0670 0.4573 0.084 Uiso 1 1 calc R U . . .
H10B H 0.6952 1.1106 0.4047 0.084 Uiso 1 1 calc R U . . .
H10C H 0.7490 1.0683 0.4692 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6035(3) 0.9535(3) 0.3319(3) 0.0331(12) Uani 1 1 d . . . . .
H11A H 0.5956 0.8966 0.3089 0.050 Uiso 1 1 calc R U . . .
H11B H 0.6016 1.0018 0.3012 0.050 Uiso 1 1 calc R U . . .
H11C H 0.5656 0.9626 0.3525 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7645(3) 0.9553(5) 0.3508(3) 0.0508(17) Uani 1 1 d . . . . .
H12A H 0.8133 0.9566 0.3821 0.076 Uiso 1 1 calc R U . . .
H12B H 0.7571 1.0084 0.3235 0.076 Uiso 1 1 calc R U . . .
H12C H 0.7592 0.9020 0.3238 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7312(3) 0.9291(4) 0.5790(3) 0.0406(14) Uani 1 1 d . . . . .
H13A H 0.7266 0.9912 0.5646 0.061 Uiso 1 1 calc R U . . .
H13B H 0.7672 0.9250 0.6219 0.061 Uiso 1 1 calc R U . . .
H13C H 0.6841 0.9077 0.5811 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8567(3) 0.8948(4) 0.5276(3) 0.0402(14) Uani 1 1 d . . . . .
H14A H 0.8785 0.8520 0.5050 0.060 Uiso 1 1 calc R U . . .
H14B H 0.8856 0.8971 0.5732 0.060 Uiso 1 1 calc R U . . .
H14C H 0.8557 0.9537 0.5082 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7686(3) 0.7445(3) 0.5551(3) 0.0345(13) Uani 1 1 d . . . . .
H15A H 0.7202 0.7236 0.5538 0.052 Uiso 1 1 calc R U . . .
H15B H 0.8003 0.7455 0.6000 0.052 Uiso 1 1 calc R U . . .
H15C H 0.7891 0.7044 0.5298 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5886(3) 0.5704(5) 0.4935(3) 0.0533(18) Uani 1 1 d . . . . .
H16A H 0.5986 0.6301 0.5122 0.080 Uiso 1 1 calc R U . . .
H16B H 0.5758 0.5309 0.5242 0.080 Uiso 1 1 calc R U . . .
H16C H 0.5482 0.5732 0.4533 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7390(3) 0.5031(4) 0.5581(3) 0.0473(15) Uani 1 1 d . . . . .
H17A H 0.7819 0.4737 0.5525 0.071 Uiso 1 1 calc R U . . .
H17B H 0.7165 0.4643 0.5827 0.071 Uiso 1 1 calc R U . . .
H17C H 0.7536 0.5591 0.5816 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6493(4) 0.4147(4) 0.4362(3) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.6094 0.4210 0.3959 0.096 Uiso 1 1 calc R U . . .
H18B H 0.6348 0.3738 0.4651 0.096 Uiso 1 1 calc R U . . .
H18C H 0.6922 0.3911 0.4269 0.096 Uiso 1 1 calc R U . . .
C19 C 0.8476(3) 0.5153(4) 0.4546(3) 0.0458(15) Uani 1 1 d . . . . .
H19A H 0.8695 0.5490 0.4943 0.069 Uiso 1 1 calc R U . . .
H19B H 0.8843 0.5043 0.4329 0.069 Uiso 1 1 calc R U . . .
H19C H 0.8292 0.4585 0.4651 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7416(3) 0.5201(4) 0.3208(3) 0.0438(15) Uani 1 1 d . . . . .
H20A H 0.7285 0.4589 0.3280 0.066 Uiso 1 1 calc R U . . .
H20B H 0.7819 0.5194 0.3024 0.066 Uiso 1 1 calc R U . . .
H20C H 0.6996 0.5499 0.2909 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8117(3) 0.6898(4) 0.3865(3) 0.0367(13) Uani 1 1 d . . . . .
H21A H 0.7748 0.7265 0.3562 0.055 Uiso 1 1 calc R U . . .
H21B H 0.8517 0.6784 0.3688 0.055 Uiso 1 1 calc R U . . .
H21C H 0.8304 0.7210 0.4278 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8627(3) 0.3807(4) 0.7234(3) 0.0447(15) Uani 1 1 d . . . . .
H22A H 0.8214 0.3412 0.7020 0.054 Uiso 1 1 calc R U . . .
H22B H 0.8449 0.4427 0.7171 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8879(4) 0.3606(4) 0.7938(3) 0.0551(17) Uani 1 1 d . . . . .
H23A H 0.8483 0.3736 0.8124 0.066 Uiso 1 1 calc R U . . .
H23B H 0.9296 0.3994 0.8155 0.066 Uiso 1 1 calc R U . . .
C24 C 0.9511(3) 0.4522(4) 0.6852(3) 0.0442(15) Uani 1 1 d . . . . .
H24A H 0.9627 0.4879 0.7253 0.053 Uiso 1 1 calc R U . . .
H24B H 0.9185 0.4872 0.6494 0.053 Uiso 1 1 calc R U . . .
C25 C 1.0211(3) 0.4262(4) 0.6699(3) 0.0504(16) Uani 1 1 d . . . . .
H25A H 1.0395 0.4784 0.6520 0.060 Uiso 1 1 calc R U . . .
H25B H 1.0587 0.4085 0.7103 0.060 Uiso 1 1 calc R U . . .
C26 C 0.9627(3) 0.3770(4) 0.5629(3) 0.0520(17) Uani 1 1 d . . . . .
H26A H 0.9861 0.4217 0.5424 0.062 Uiso 1 1 calc R U . . .
H26B H 0.9164 0.4018 0.5658 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9489(4) 0.2909(5) 0.5236(3) 0.0518(17) Uani 1 1 d . . . . .
H27A H 0.9137 0.3022 0.4804 0.062 Uiso 1 1 calc R U . . .
H27B H 0.9948 0.2698 0.5175 0.062 Uiso 1 1 calc R U . . .
C28 C 0.9878(3) 0.2520(5) 0.8471(3) 0.0531(18) Uani 1 1 d . . . . .
H28A H 0.9979 0.1882 0.8569 0.064 Uiso 1 1 calc R U . . .
H28B H 0.9956 0.2838 0.8885 0.064 Uiso 1 1 calc R U . . .
C29 C 1.0414(3) 0.2886(4) 0.8126(3) 0.0365(13) Uani 1 1 d . . . . .
H29A H 1.0302 0.3520 0.8019 0.044 Uiso 1 1 calc R U . . .
H29B H 1.0915 0.2851 0.8426 0.044 Uiso 1 1 calc R U . . .
C30 C 1.0749(3) 0.1595(4) 0.7643(3) 0.0370(13) Uani 1 1 d . . . . .
H30A H 1.0459 0.1139 0.7782 0.044 Uiso 1 1 calc R U . . .
H30B H 1.1225 0.1651 0.7982 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0856(3) 0.1331(4) 0.7032(3) 0.0430(15) Uani 1 1 d . . . . .
H31A H 1.1173 0.1762 0.6905 0.052 Uiso 1 1 calc R U . . .
H31B H 1.1085 0.0736 0.7074 0.052 Uiso 1 1 calc R U . . .
C32 C 1.0183(4) 0.1197(5) 0.5913(3) 0.0518(16) Uani 1 1 d . . . . .
H32A H 1.0354 0.0590 0.5860 0.062 Uiso 1 1 calc R U . . .
H32B H 1.0530 0.1629 0.5829 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9466(4) 0.1340(4) 0.5466(3) 0.0552(17) Uani 1 1 d . . . . .
H33A H 0.9126 0.0889 0.5538 0.066 Uiso 1 1 calc R U . . .
H33B H 0.9481 0.1277 0.5017 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8412(3) 0.2290(5) 0.5439(3) 0.0591(19) Uani 1 1 d . . . . .
H34A H 0.8165 0.2093 0.4991 0.071 Uiso 1 1 calc R U . . .
H34B H 0.8273 0.2916 0.5477 0.071 Uiso 1 1 calc R U . . .
C35 C 0.8150(3) 0.1728(5) 0.5896(3) 0.0585(19) Uani 1 1 d . . . . .
H35A H 0.7648 0.1899 0.5871 0.070 Uiso 1 1 calc R U . . .
H35B H 0.8149 0.1093 0.5777 0.070 Uiso 1 1 calc R U . . .
C36 C 0.8595(3) 0.1164(4) 0.6969(3) 0.0430(14) Uani 1 1 d . . . . .
H36A H 0.8989 0.1257 0.7380 0.052 Uiso 1 1 calc R U . . .
H36B H 0.8683 0.0588 0.6787 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7895(3) 0.1127(4) 0.7102(3) 0.0508(16) Uani 1 1 d . . . . .
H37A H 0.7519 0.0898 0.6715 0.061 Uiso 1 1 calc R U . . .
H37B H 0.7935 0.0705 0.7460 0.061 Uiso 1 1 calc R U . . .
C38 C 0.7835(3) 0.2143(5) 0.7944(3) 0.0524(17) Uani 1 1 d . . . . .
H38A H 0.7584 0.1697 0.8134 0.063 Uiso 1 1 calc R U . . .
H38B H 0.7633 0.2733 0.7995 0.063 Uiso 1 1 calc R U . . .
C39 C 0.8640(3) 0.2135(5) 0.8324(3) 0.0547(18) Uani 1 1 d . . . . .
H39A H 0.8694 0.2363 0.8763 0.066 Uiso 1 1 calc R U . . .
H39B H 0.8807 0.1510 0.8370 0.066 Uiso 1 1 calc R U . . .
Ce1 Ce 0.63468(2) 0.73485(2) 0.38871(2) 0.02217(10) Uani 1 1 d . . . . .
Li1 Li 0.9584(5) 0.2508(7) 0.6647(5) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.9207(3) 0.2245(3) 0.5561(2) 0.0453(13) Uani 1 1 d . . . . .
N2 N 0.9108(2) 0.2630(3) 0.8065(2) 0.0409(12) Uani 1 1 d . . . . .
N3 N 0.7042(2) 0.8622(3) 0.44321(19) 0.0234(9) Uani 1 1 d . . . . .
N4 N 0.6987(2) 0.6002(3) 0.42909(19) 0.0288(10) Uani 1 1 d . . . . .
N5 N 0.5051(2) 0.7369(3) 0.3705(2) 0.0289(10) Uani 1 1 d . . . . .
O1 O 0.63740(18) 0.7373(2) 0.28776(16) 0.0281(8) Uani 1 1 d . . . . .
O2 O 0.7673(2) 0.1959(3) 0.7268(2) 0.0500(11) Uani 1 1 d . . . . .
O3 O 0.8619(2) 0.1862(3) 0.65270(19) 0.0467(10) Uani 1 1 d . . . . .
O4 O 0.9180(2) 0.3697(3) 0.6930(2) 0.0440(10) Uani 1 1 d . . . . .
O5 O 1.0381(2) 0.2420(2) 0.75567(19) 0.0404(9) Uani 1 1 d . . . . .
O6 O 1.0143(2) 0.1311(3) 0.65538(18) 0.0402(9) Uani 1 1 d . . . . .
O7 O 1.00895(19) 0.3549(3) 0.62479(19) 0.0414(10) Uani 1 1 d . . . . .
Si1 Si 0.63802(9) 0.74032(10) 0.21413(7) 0.0323(3) Uani 1 1 d . . . . .
Si2 Si 0.69495(7) 0.95285(9) 0.39506(7) 0.0279(3) Uani 1 1 d . . . . .
Si3 Si 0.76147(7) 0.85920(10) 0.52043(7) 0.0271(3) Uani 1 1 d . . . . .
Si4 Si 0.46719(8) 0.80601(11) 0.41338(8) 0.0342(4) Uani 1 1 d . . . . .
Si5 Si 0.45556(8) 0.67469(11) 0.30677(8) 0.0358(4) Uani 1 1 d . . . . .
Si6 Si 0.67148(9) 0.52674(10) 0.47632(7) 0.0377(4) Uani 1 1 d . . . . .
Si7 Si 0.77002(8) 0.58121(10) 0.39933(7) 0.0311(3) Uani 1 1 d . . . . .


_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
C1 Si1 1.884(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si1 1.885(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.871(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si5 1.866(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si5 1.878(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si5 1.881(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si4 1.863(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si4 1.874(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si4 1.872(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.870(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.877(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si2 1.879(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si3 1.881(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si3 1.877(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si3 1.872(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si6 1.873(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si6 1.890(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si6 1.886(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si7 1.889(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si7 1.869(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si7 1.881(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O4 1.428(6) . ?
C22 C23 1.489(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N2 1.534(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O4 1.431(6) . ?
C24 C25 1.541(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O7 1.423(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.409(7) . ?
C26 C27 1.531(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N1 1.426(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N2 1.489(7) . ?
C28 C29 1.556(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O5 1.407(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O5 1.414(6) . ?
C30 C31 1.463(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O6 1.450(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O6 1.432(7) . ?
C32 C33 1.445(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N1 1.487(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N1 1.480(8) . ?
C34 C35 1.508(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O3 1.409(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O3 1.435(7) . ?
C36 C37 1.469(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O2 1.407(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.433(7) . ?
C38 C39 1.522(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N2 1.417(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
Ce1 O1 2.214(3) . ?
Ce1 N4 2.396(4) . ?
Ce1 N5 2.413(4) . ?
Ce1 N3 2.430(4) . ?
Ce1 Si7 3.4461(15) . ?
Ce1 Si2 3.4697(14) . ?
Ce1 Si5 3.4931(15) . ?
Li1 O3 2.048(11) . ?
Li1 O5 2.106(10) . ?
Li1 O4 2.119(11) . ?
Li1 O6 2.142(11) . ?
Li1 O7 2.166(11) . ?
Li1 N1 2.285(11) . ?
N3 Si2 1.696(4) . ?
N3 Si3 1.706(4) . ?
N4 Si6 1.700(4) . ?
N4 Si7 1.719(4) . ?
N5 Si5 1.704(4) . ?
N5 Si4 1.706(4) . ?
O1 Si1 1.607(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si5 C4 H4A 109.5 . . ?
Si5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si5 C5 H5A 109.5 . . ?
Si5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si5 C6 H6A 109.5 . . ?
Si5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C23 113.5(5) . . ?
O4 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
O4 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 N2 111.4(5) . . ?
C22 C23 H23A 109.3 . . ?
N2 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
N2 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O4 C24 C25 105.1(5) . . ?
O4 C24 H24A 110.7 . . ?
C25 C24 H24A 110.7 . . ?
O4 C24 H24B 110.7 . . ?
C25 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O7 C25 C24 111.8(5) . . ?
O7 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
O7 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
O7 C26 C27 106.6(5) . . ?
O7 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O7 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
N1 C27 C26 110.1(5) . . ?
N1 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
N1 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
N2 C28 C29 111.6(5) . . ?
N2 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N2 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
O5 C29 C28 113.1(4) . . ?
O5 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
O5 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
O5 C30 C31 108.9(5) . . ?
O5 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
O5 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O6 C31 C30 106.8(4) . . ?
O6 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
O6 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
O6 C32 C33 108.0(5) . . ?
O6 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O6 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 N1 109.7(5) . . ?
C32 C33 H33A 109.7 . . ?
N1 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
N1 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N1 C34 C35 113.5(5) . . ?
N1 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
N1 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O3 C35 C34 108.4(5) . . ?
O3 C35 H35A 110.0 . . ?
C34 C35 H35A 110.0 . . ?
O3 C35 H35B 110.0 . . ?
C34 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O3 C36 C37 112.4(5) . . ?
O3 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
O3 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
O2 C37 C36 112.9(5) . . ?
O2 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
O2 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
O2 C38 C39 114.9(5) . . ?
O2 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
O2 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
N2 C39 C38 116.8(5) . . ?
N2 C39 H39A 108.1 . . ?
C38 C39 H39A 108.1 . . ?
N2 C39 H39B 108.1 . . ?
C38 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
O1 Ce1 N4 102.16(13) . . ?
O1 Ce1 N5 100.19(13) . . ?
N4 Ce1 N5 117.68(14) . . ?
O1 Ce1 N3 107.05(13) . . ?
N4 Ce1 N3 109.97(13) . . ?
N5 Ce1 N3 117.42(13) . . ?
O1 Ce1 Si7 80.12(9) . . ?
N4 Ce1 Si7 27.38(10) . . ?
N5 Ce1 Si7 138.46(10) . . ?
N3 Ce1 Si7 101.62(9) . . ?
O1 Ce1 Si2 85.06(9) . . ?
N4 Ce1 Si2 130.95(10) . . ?
N5 Ce1 Si2 108.26(10) . . ?
N3 Ce1 Si2 26.68(9) . . ?
Si7 Ce1 Si2 113.12(4) . . ?
O1 Ce1 Si5 79.62(9) . . ?
N4 Ce1 Si5 106.72(10) . . ?
N5 Ce1 Si5 26.24(10) . . ?
N3 Ce1 Si5 140.05(9) . . ?
Si7 Ce1 Si5 118.29(4) . . ?
Si2 Ce1 Si5 122.25(4) . . ?
O3 Li1 O5 117.7(5) . . ?
O3 Li1 O4 92.0(4) . . ?
O5 Li1 O4 90.5(4) . . ?
O3 Li1 O6 93.2(4) . . ?
O5 Li1 O6 78.0(4) . . ?
O4 Li1 O6 168.5(5) . . ?
O3 Li1 O7 143.0(5) . . ?
O5 Li1 O7 97.6(4) . . ?
O4 Li1 O7 76.0(4) . . ?
O6 Li1 O7 105.5(5) . . ?
O3 Li1 N1 78.3(4) . . ?
O5 Li1 N1 150.5(6) . . ?
O4 Li1 N1 114.7(5) . . ?
O6 Li1 N1 76.4(4) . . ?
O7 Li1 N1 75.5(4) . . ?
C27 N1 C34 114.4(5) . . ?
C27 N1 C33 112.2(5) . . ?
C34 N1 C33 113.1(5) . . ?
C27 N1 Li1 110.1(5) . . ?
C34 N1 Li1 99.2(4) . . ?
C33 N1 Li1 106.8(4) . . ?
C39 N2 C28 110.5(5) . . ?
C39 N2 C23 113.0(5) . . ?
C28 N2 C23 113.2(5) . . ?
Si2 N3 Si3 122.9(2) . . ?
Si2 N3 Ce1 113.27(19) . . ?
Si3 N3 Ce1 123.7(2) . . ?
Si6 N4 Si7 123.6(2) . . ?
Si6 N4 Ce1 123.4(2) . . ?
Si7 N4 Ce1 112.7(2) . . ?
Si5 N5 Si4 123.5(2) . . ?
Si5 N5 Ce1 115.0(2) . . ?
Si4 N5 Ce1 121.2(2) . . ?
Si1 O1 Ce1 178.9(2) . . ?
C37 O2 C38 116.6(5) . . ?
C35 O3 C36 113.9(5) . . ?
C35 O3 Li1 118.7(5) . . ?
C36 O3 Li1 118.5(4) . . ?
C22 O4 C24 112.4(4) . . ?
C22 O4 Li1 128.9(4) . . ?
C24 O4 Li1 118.6(4) . . ?
C29 O5 C30 115.8(4) . . ?
C29 O5 Li1 128.2(4) . . ?
C30 O5 Li1 111.9(4) . . ?
C32 O6 C31 112.2(4) . . ?
C32 O6 Li1 112.0(4) . . ?
C31 O6 Li1 108.1(4) . . ?
C26 O7 C25 113.8(5) . . ?
C26 O7 Li1 108.8(4) . . ?
C25 O7 Li1 105.5(4) . . ?
O1 Si1 C3 111.5(2) . . ?
O1 Si1 C1 111.0(2) . . ?
C3 Si1 C1 107.0(3) . . ?
O1 Si1 C2 112.1(2) . . ?
C3 Si1 C2 107.6(3) . . ?
C1 Si1 C2 107.5(3) . . ?
N3 Si2 C10 115.8(2) . . ?
N3 Si2 C11 110.7(2) . . ?
C10 Si2 C11 104.8(3) . . ?
N3 Si2 C12 112.1(2) . . ?
C10 Si2 C12 106.2(3) . . ?
C11 Si2 C12 106.6(3) . . ?
N3 Si2 Ce1 40.05(13) . . ?
C10 Si2 Ce1 145.8(2) . . ?
C11 Si2 Ce1 75.33(17) . . ?
C12 Si2 Ce1 106.4(2) . . ?
N3 Si3 C15 111.5(2) . . ?
N3 Si3 C14 113.4(2) . . ?
C15 Si3 C14 106.3(3) . . ?
N3 Si3 C13 114.2(2) . . ?
C15 Si3 C13 104.0(3) . . ?
C14 Si3 C13 106.6(3) . . ?
N5 Si4 C7 112.8(3) . . ?
N5 Si4 C9 110.5(2) . . ?
C7 Si4 C9 107.7(3) . . ?
N5 Si4 C8 114.2(3) . . ?
C7 Si4 C8 107.1(3) . . ?
C9 Si4 C8 103.9(3) . . ?
N5 Si5 C4 112.2(3) . . ?
N5 Si5 C5 110.1(2) . . ?
C4 Si5 C5 108.6(3) . . ?
N5 Si5 C6 116.0(3) . . ?
C4 Si5 C6 105.4(3) . . ?
C5 Si5 C6 104.1(3) . . ?
N5 Si5 Ce1 38.77(14) . . ?
C4 Si5 Ce1 106.9(2) . . ?
C5 Si5 Ce1 76.44(18) . . ?
C6 Si5 Ce1 145.6(2) . . ?
N4 Si6 C16 109.6(3) . . ?
N4 Si6 C18 111.7(3) . . ?
C16 Si6 C18 108.6(3) . . ?
N4 Si6 C17 116.1(2) . . ?
C16 Si6 C17 105.2(3) . . ?
C18 Si6 C17 105.1(3) . . ?
N4 Si7 C20 112.5(2) . . ?
N4 Si7 C21 110.0(2) . . ?
C20 Si7 C21 108.1(3) . . ?
N4 Si7 C19 114.8(2) . . ?
C20 Si7 C19 106.0(3) . . ?
C21 Si7 C19 104.9(3) . . ?
N4 Si7 Ce1 39.87(14) . . ?
C20 Si7 Ce1 105.39(19) . . ?
C21 Si7 Ce1 76.06(17) . . ?
C19 Si7 Ce1 146.4(2) . . ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.101

