# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_mo_ce_i_autored
_database_code_depnum_ccdc_archive 'CCDC 2231825'
loop_
_audit_author_name
_audit_author_address
'Kang Liu'
;institute of high energy physics
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H54 Ce1 N4 O1 Si4'
_chemical_formula_sum            'C33 H54 Ce N4 O Si4'
_chemical_formula_weight         775.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   16.9979(6)
_cell_length_b                   16.9979(6)
_cell_length_c                   23.6994(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5930.1(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.6350
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9847
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.684
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.310
_diffrn_reflns_theta_min         3.258
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.87 158.63   0.50   10.00    --   -6.25  73.75  71.28  403
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.776
_reflns_Friedel_fraction_max     0.538
_reflns_number_gt                2226
_reflns_number_total             2472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.666667 0.333333 0.47329(6) 0.02474(16) Uani 1 3 d S T P . .
Si4 Si 0.666667 0.333333 0.63014(19) 0.0357(7) Uani 1 3 d S T P . .
Si1 Si 0.60408(8) 0.50383(8) 0.47868(8) 0.0363(3) Uani 1 1 d . . . . .
O1 O 0.666667 0.333333 0.5616(5) 0.034(3) Uani 1 3 d S T P . .
N4 N 0.666667 0.333333 0.3604(6) 0.030(3) Uani 1 3 d S T P . .
N1 N 0.5827(3) 0.3987(3) 0.4551(2) 0.0312(10) Uani 1 1 d . . . . .
C11 C 0.6337(6) 0.2183(5) 0.6564(4) 0.0674(16) Uani 1 1 d . . . . .
H11A H 0.668555 0.195331 0.636342 0.101 Uiso 1 1 calc R U . . .
H11B H 0.568663 0.177433 0.649822 0.101 Uiso 1 1 calc R U . . .
H11C H 0.646377 0.221166 0.696912 0.101 Uiso 1 1 calc R U . . .
C1 C 0.6128(4) 0.3742(4) 0.3385(3) 0.0421(16) Uani 1 1 d . . . . .
H1A H 0.608101 0.367666 0.296903 0.050 Uiso 1 1 calc R U . . .
H1B H 0.644946 0.439865 0.347404 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5188(3) 0.3301(3) 0.3633(2) 0.0401(11) Uani 1 1 d . . . . .
C9 C 0.5060(4) 0.4988(4) 0.5175(4) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.486401 0.452882 0.547354 0.085 Uiso 1 1 calc R U . . .
H9B H 0.455698 0.482540 0.491194 0.085 Uiso 1 1 calc R U . . .
H9C H 0.524545 0.558210 0.534274 0.085 Uiso 1 1 calc R U . . .
C10 C 0.7027(4) 0.5488(3) 0.5273(2) 0.0455(13) Uani 1 1 d . . . . .
H10A H 0.749589 0.538010 0.511181 0.068 Uiso 1 1 calc R U . . .
H10B H 0.683179 0.517990 0.563801 0.068 Uiso 1 1 calc R U . . .
H10C H 0.727482 0.614216 0.532497 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4442(4) 0.2761(4) 0.3297(3) 0.0516(14) Uani 1 1 d . . . . .
H3 H 0.452735 0.266124 0.291296 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3567(4) 0.2366(4) 0.3519(3) 0.0614(17) Uani 1 1 d . . . . .
H4 H 0.305775 0.199331 0.328777 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6303(5) 0.5810(4) 0.4174(3) 0.0598(15) Uani 1 1 d . . . . .
H8A H 0.578726 0.555298 0.391305 0.090 Uiso 1 1 calc R U . . .
H8B H 0.684395 0.588063 0.397990 0.090 Uiso 1 1 calc R U . . .
H8C H 0.641795 0.640490 0.430600 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5064(3) 0.3458(3) 0.4201(2) 0.0367(10) Uani 1 1 d . . . . .
C5 C 0.3442(3) 0.2514(4) 0.4067(3) 0.0574(16) Uani 1 1 d . . . . .
H5 H 0.284510 0.224604 0.421854 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4185(3) 0.3055(3) 0.4406(2) 0.0432(12) Uani 1 1 d . . . . .
H6 H 0.408797 0.315136 0.478878 0.052 Uiso 1 1 calc R U . . .


_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 O1 2.092(12) . ?
Ce1 N4 2.675(13) . ?
Ce1 N1 2.246(5) . ?
Ce1 N1 2.246(5) 2_655 ?
Ce1 N1 2.246(5) 3_665 ?
Si4 O1 1.625(12) . ?
Si4 C11 1.852(7) . ?
Si4 C11 1.852(7) 2_655 ?
Si4 C11 1.852(7) 3_665 ?
Si1 N1 1.728(5) . ?
Si1 C9 1.867(8) . ?
Si1 C10 1.855(5) . ?
Si1 C8 1.856(6) . ?
N4 C1 1.493(9) . ?
N4 C1 1.493(9) 2_655 ?
N4 C1 1.493(9) 3_665 ?
N1 C7 1.419(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(8) . ?
C2 C3 1.387(7) . ?
C2 C7 1.408(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.393(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C6 1.383(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(8) . ?
C6 H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 N4 180.0 . . ?
O1 Ce1 N1 101.06(14) . 2_655 ?
O1 Ce1 N1 101.06(14) . 3_665 ?
O1 Ce1 N1 101.06(14) . . ?
N1 Ce1 N4 78.94(14) 2_655 . ?
N1 Ce1 N4 78.94(14) 3_665 . ?
N1 Ce1 N4 78.94(14) . . ?
N1 Ce1 N1 116.41(9) 2_655 . ?
N1 Ce1 N1 116.41(9) 2_655 3_665 ?
N1 Ce1 N1 116.41(9) 3_665 . ?
Si4 O1 Ce1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N4 C1 C2 -52.9(5) . . . . ?
Ce1 N1 C7 C2 -67.2(5) . . . . ?
Ce1 N1 C7 C6 110.4(4) . . . . ?
Si1 N1 C7 C2 112.0(5) . . . . ?
Si1 N1 C7 C6 -70.4(6) . . . . ?
N4 C1 C2 C3 -110.2(7) . . . . ?
N4 C1 C2 C7 71.8(8) . . . . ?
N1 C7 C6 C5 -177.9(5) . . . . ?
C1 N4 C1 C2 -174.0(5) 3_665 . . . ?
C1 N4 C1 C2 68.2(11) 2_655 . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
C1 C2 C7 N1 -3.9(7) . . . . ?
C1 C2 C7 C6 178.4(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C2 C7 C6 C5 -0.2(7) . . . . ?
C9 Si1 N1 Ce1 -124.9(4) . . . . ?
C9 Si1 N1 C7 55.9(6) . . . . ?
C10 Si1 N1 Ce1 -5.2(4) . . . . ?
C10 Si1 N1 C7 175.7(4) . . . . ?
C3 C2 C7 N1 178.2(5) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C8 Si1 N1 Ce1 114.6(4) . . . . ?
C8 Si1 N1 C7 -64.5(5) . . . . ?
C7 C2 C3 C4 -0.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_mo_20210526_lk_e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2234907'
loop_
_audit_author_name
_audit_author_address
'Kang Liu'
;institute of high energy physics
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H54 N4 O1 Si4 U1'
_chemical_formula_sum            'C33 H54 N4 O Si4 U'
_chemical_formula_weight         873.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   17.171(4)
_cell_length_b                   17.171(4)
_cell_length_c                   23.790(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6075(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6220.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28533
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2404
_reflns_number_total             3101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0144
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0336
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C8(H8), C10(H10)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.666667 0.333333 0.50553(3) 0.02998(6) Uani 1 3 d S T P . .
Si1 Si 0.49718(7) 0.39653(6) 0.51083(5) 0.0446(2) Uani 1 1 d . . . . .
C1 C 0.7237(3) 0.5553(3) 0.36264(17) 0.0659(11) Uani 1 1 d . . . . .
H1 H 0.733812 0.546940 0.324415 0.079 Uiso 1 1 calc R U . . .
N4 N 0.666667 0.333333 0.3930(3) 0.0396(14) Uani 1 3 d S T P . .
C2 C 0.6700(2) 0.4803(2) 0.39623(15) 0.0474(8) Uani 1 1 d . . . . .
O1 O 0.666667 0.333333 0.5944(2) 0.0405(12) Uani 1 3 d S T P . .
Si4 Si 0.666667 0.333333 0.66252(8) 0.0411(4) Uani 1 3 d S T P . .
N1 N 0.60199(18) 0.41769(17) 0.48745(13) 0.0389(6) Uani 1 1 d . . . . .
C3 C 0.4519(3) 0.2975(3) 0.55840(16) 0.0601(11) Uani 1 1 d . . . . .
H3A H 0.389650 0.279019 0.568376 0.090 Uiso 1 1 calc R U . . .
H3B H 0.488539 0.313465 0.592604 0.090 Uiso 1 1 calc R U . . .
H3C H 0.453649 0.247827 0.539316 0.090 Uiso 1 1 calc R U . . .
C4 C 0.4206(3) 0.3722(3) 0.44905(18) 0.0743(13) Uani 1 1 d . . . . .
H4A H 0.446786 0.423709 0.423345 0.112 Uiso 1 1 calc R U . . .
H4B H 0.361894 0.361515 0.462155 0.112 Uiso 1 1 calc R U . . .
H4C H 0.412927 0.318707 0.429358 0.112 Uiso 1 1 calc R U . . .
C9 C 0.7475(3) 0.6534(3) 0.4382(2) 0.0712(12) Uani 1 1 d . . . . .
H9 H 0.774316 0.712743 0.452786 0.085 Uiso 1 1 calc R U . . .
C8 C 0.7620(3) 0.6409(3) 0.3842(2) 0.0756(13) Uani 1 1 d . . . . .
H8 H 0.798645 0.691166 0.361030 0.091 Uiso 1 1 calc R U . . .
C7 C 0.6266(2) 0.3870(2) 0.37198(16) 0.0478(9) Uani 1 1 d . . . . .
H7A H 0.561738 0.355195 0.381281 0.057 Uiso 1 1 calc R U . . .
H7B H 0.632245 0.391405 0.330528 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7802(4) 0.3641(4) 0.6884(3) 0.0848(15) Uani 1 1 d . . . . .
H5A H 0.801992 0.328931 0.668252 0.127 Uiso 1 1 calc R U . . .
H5B H 0.777327 0.351361 0.728733 0.127 Uiso 1 1 calc R U . . .
H5C H 0.821411 0.428339 0.681898 0.127 Uiso 1 1 calc R U . . .
C10 C 0.6936(3) 0.5805(2) 0.47330(19) 0.0540(9) Uani 1 1 d . . . . .
H10 H 0.683676 0.590719 0.511204 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6543(2) 0.4929(2) 0.45258(15) 0.0419(8) Uani 1 1 d . . . . .
C12 C 0.5025(3) 0.4931(3) 0.5510(3) 0.0772(16) Uani 1 1 d . . . . .
H12A H 0.519271 0.543835 0.525441 0.116 Uiso 1 1 calc R U . . .
H12B H 0.547515 0.511236 0.580906 0.116 Uiso 1 1 calc R U . . .
H12C H 0.443548 0.474642 0.567552 0.116 Uiso 1 1 calc R U . . .


_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
U1 N4 2.677(7) . ?
U1 O1 2.114(5) . ?
U1 N1 2.264(3) . ?
U1 N1 2.264(3) 3_665 ?
U1 N1 2.264(3) 2_655 ?
Si1 N1 1.740(3) . ?
Si1 C3 1.859(4) . ?
Si1 C4 1.875(4) . ?
Si1 C12 1.875(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(5) . ?
C1 C8 1.374(7) . ?
N4 C7 1.486(5) 3_665 ?
N4 C7 1.486(5) . ?
N4 C7 1.486(5) 2_655 ?
C2 C7 1.503(5) . ?
C2 C11 1.405(5) . ?
O1 Si4 1.621(6) . ?
Si4 C5 1.852(5) 3_665 ?
Si4 C5 1.852(5) . ?
Si4 C5 1.852(5) 2_655 ?
N1 C11 1.415(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.346(6) . ?
C9 C10 1.401(6) . ?
C8 H8 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O1 U1 N4 180.0 . . ?
O1 U1 N1 100.95(8) . 3_665 ?
O1 U1 N1 100.95(8) . 2_655 ?
O1 U1 N1 100.95(8) . . ?
N1 U1 N4 79.05(8) . . ?
N1 U1 N4 79.05(8) 3_665 . ?
N1 U1 N4 79.05(8) 2_655 . ?
N1 U1 N1 116.48(5) 3_665 2_655 ?
N1 U1 N1 116.48(5) 3_665 . ?
N1 U1 N1 116.48(5) 2_655 . ?
Si4 O1 U1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N4 C7 C2 53.3(3) . . . . ?
U1 N1 C11 C2 66.7(3) . . . . ?
U1 N1 C11 C10 -111.5(3) . . . . ?
Si1 N1 C11 C2 -112.0(3) . . . . ?
Si1 N1 C11 C10 69.8(4) . . . . ?
C1 C2 C7 N4 109.6(4) . . . . ?
C1 C2 C11 N1 -178.5(3) . . . . ?
C1 C2 C11 C10 -0.3(5) . . . . ?
C2 C1 C8 C9 -0.5(7) . . . . ?
C3 Si1 N1 U1 4.7(3) . . . . ?
C3 Si1 N1 C11 -176.8(3) . . . . ?
C4 Si1 N1 U1 -115.2(2) . . . . ?
C4 Si1 N1 C11 63.3(3) . . . . ?
C9 C10 C11 C2 -0.3(5) . . . . ?
C9 C10 C11 N1 177.9(3) . . . . ?
C8 C1 C2 C7 178.6(4) . . . . ?
C8 C1 C2 C11 0.7(6) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C7 N4 C7 C2 -66.9(6) 3_665 . . . ?
C7 N4 C7 C2 173.5(3) 2_655 . . . ?
C7 C2 C11 N1 3.6(5) . . . . ?
C7 C2 C11 C10 -178.2(3) . . . . ?
C10 C9 C8 C1 -0.2(7) . . . . ?
C11 C2 C7 N4 -72.5(5) . . . . ?
C12 Si1 N1 U1 124.0(3) . . . . ?
C12 Si1 N1 C11 -57.5(4) . . . . ?

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

data_trapentmsthc_lisime3cn2_0m_e
_database_code_depnum_ccdc_archive 'CCDC 2234908'
loop_
_audit_author_name
_audit_author_address
'Kang Liu'
;institute of high energy physics
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H54 N4 O1 Si4 Th1'
_chemical_formula_sum            'C33 H54 N4 O Si4 Th'
_chemical_formula_weight         867.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c'
_space_group_name_Hall           'R 3 -2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   17.113(4)
_cell_length_b                   17.113(4)
_cell_length_c                   24.012(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6090(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8936.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44299
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                2731
_reflns_number_total             3054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1241 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0109
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.0584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0240
_refine_ls_wR_factor_ref         0.0256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B,H8C} of C8, All C(H,H) groups
 At 1.5 times of:
  {H9A,H9B,H9C} of C9, {H10A,H10B,H10C} of C10, {H11A,H11B,H11C} of C11
2.a Riding coordinates:
 C8(H8A,H8B,H8C)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.333333 0.666667 0.15400(2) 0.02001(4) Uani 1 3 d S T P . .
Si4 Si 0.333333 0.666667 -0.00422(6) 0.0274(3) Uani 1 3 d S T P . .
O1 O 0.333333 0.666667 0.06350(17) 0.0272(8) Uani 1 3 d S T P . .
N1 N 0.42066(14) 0.60125(14) 0.17499(10) 0.0273(5) Uani 1 1 d . . . . .
N4 N 0.333333 0.666667 0.2680(2) 0.0246(9) Uani 1 3 d S T P . .
C2 C 0.48134(19) 0.67018(18) 0.26599(12) 0.0329(6) Uani 1 1 d . . . . .
C11 C 0.4125(3) 0.6300(3) -0.03014(18) 0.0566(9) Uani 1 1 d . . . . .
H11A H 0.387763 0.565791 -0.022039 0.085 Uiso 1 1 calc R U . . .
H11B H 0.470955 0.665171 -0.011576 0.085 Uiso 1 1 calc R U . . .
H11C H 0.420323 0.639839 -0.070443 0.085 Uiso 1 1 calc R U . . .
C1 C 0.38714(18) 0.62609(19) 0.28950(12) 0.0324(6) Uani 1 1 d . . . . .
H1A H 0.355444 0.561055 0.280117 0.039 Uiso 1 1 calc R U . . .
H1B H 0.390765 0.631489 0.330590 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3732(3) 0.4184(2) 0.21237(14) 0.0519(9) Uani 1 1 d . . . . .
H8A H 0.360989 0.359176 0.199055 0.062 Uiso 1 1 d R U . . .
H8B H 0.320019 0.411696 0.232075 0.062 Uiso 1 1 d R U . . .
H8C H 0.424899 0.443276 0.237715 0.062 Uiso 1 1 d R U . . .
C7 C 0.49548(19) 0.65386(18) 0.21030(12) 0.0304(6) Uani 1 1 d . . . . .
C3 C 0.5554(2) 0.7250(2) 0.29986(13) 0.0462(8) Uani 1 1 d . . . . .
H3 H 0.545755 0.735166 0.337476 0.055 Uiso 1 1 calc R U . . .
C6 C 0.58444(19) 0.6946(2) 0.19047(14) 0.0376(6) Uani 1 1 d . . . . .
H6 H 0.595586 0.684710 0.153094 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6565(2) 0.7494(2) 0.22525(17) 0.0503(8) Uani 1 1 d . . . . .
H5 H 0.716389 0.776730 0.211188 0.060 Uiso 1 1 calc R U . . .
C4 C 0.6425(2) 0.7645(2) 0.27933(17) 0.0545(9) Uani 1 1 d . . . . .
H4 H 0.692255 0.801852 0.302636 0.065 Uiso 1 1 calc R U . . .
Si1 Si 0.39934(5) 0.49643(5) 0.15171(4) 0.03037(14) Uani 1 1 d . . . . .
C10 C 0.2993(2) 0.4529(2) 0.10456(13) 0.0409(7) Uani 1 1 d . . . . .
H10A H 0.250388 0.456207 0.123590 0.061 Uiso 1 1 calc R U . . .
H10B H 0.279143 0.390058 0.094724 0.061 Uiso 1 1 calc R U . . .
H10C H 0.315961 0.489624 0.070640 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4959(2) 0.5010(2) 0.1120(2) 0.0525(9) Uani 1 1 d . . . . .
H9A H 0.513692 0.545423 0.081920 0.079 Uiso 1 1 calc R U . . .
H9B H 0.477305 0.441474 0.096140 0.079 Uiso 1 1 calc R U . . .
H9C H 0.547069 0.518541 0.137176 0.079 Uiso 1 1 calc R U . . .


_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
Th1 O1 2.173(4) . ?
Th1 N1 2.327(2) 3_565 ?
Th1 N1 2.327(2) . ?
Th1 N1 2.327(2) 2_665 ?
Th1 N4 2.738(5) . ?
Si4 O1 1.626(4) . ?
Si4 C11 1.861(4) 3_565 ?
Si4 C11 1.861(4) . ?
Si4 C11 1.861(4) 2_665 ?
N1 C7 1.420(3) . ?
N1 Si1 1.735(2) . ?
N4 C1 1.495(3) . ?
N4 C1 1.495(3) 2_665 ?
N4 C1 1.495(3) 3_565 ?
C2 C1 1.507(4) . ?
C2 C7 1.412(4) . ?
C2 C3 1.400(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C8 H8A 0.9798 . ?
C8 H8B 0.9804 . ?
C8 H8C 0.9788 . ?
C8 Si1 1.873(3) . ?
C7 C6 1.403(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.369(5) . ?
C4 H4 0.9500 . ?
Si1 C10 1.868(3) . ?
Si1 C9 1.875(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
O1 Th1 N1 102.51(6) . 2_665 ?
O1 Th1 N1 102.51(6) . 3_565 ?
O1 Th1 N1 102.51(6) . . ?
O1 Th1 N4 180.0 . . ?
N1 Th1 N1 115.44(4) 3_565 . ?
N1 Th1 N1 115.44(4) 2_665 3_565 ?
N1 Th1 N1 115.44(4) 2_665 . ?
N1 Th1 N4 77.49(6) 2_665 . ?
N1 Th1 N4 77.49(6) 3_565 . ?
N1 Th1 N4 77.49(6) . . ?
Si4 O1 Th1 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 N1 C7 C2 66.5(3) . . . . ?
Th1 N1 C7 C6 -110.2(3) . . . . ?
Th1 N1 Si1 C8 -115.80(18) . . . . ?
Th1 N1 Si1 C10 3.30(19) . . . . ?
Th1 N1 Si1 C9 122.8(2) . . . . ?
Th1 N4 C1 C2 53.8(2) . . . . ?
N1 C7 C6 C5 177.0(3) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C1 N4 C1 C2 174.7(2) 3_565 . . . ?
C1 N4 C1 C2 -67.0(4) 2_665 . . . ?
C1 C2 C7 N1 4.7(4) . . . . ?
C1 C2 C7 C6 -178.5(2) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C7 N1 Si1 C8 63.3(2) . . . . ?
C7 N1 Si1 C10 -177.6(2) . . . . ?
C7 N1 Si1 C9 -58.1(3) . . . . ?
C7 C2 C1 N4 -73.5(3) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
C7 C6 C5 C4 0.3(5) . . . . ?
C3 C2 C1 N4 108.7(3) . . . . ?
C3 C2 C7 N1 -177.6(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
Si1 N1 C7 C2 -112.7(3) . . . . ?
Si1 N1 C7 C6 70.6(3) . . . . ?

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

data_mo_20211016_trapentmsce_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2359436'
loop_
_audit_author_name
_audit_author_address
'Kang Liu'
;institute of high energy physics
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H53 Ce N4 O Si3)'
_chemical_formula_sum            'C68 H106 Ce2 N8 O2 Si6'
_chemical_formula_weight         1516.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1162(3)
_cell_length_b                   19.3047(5)
_cell_length_c                   19.5448(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.6510(10)
_cell_angle_gamma                90
_cell_volume                     3738.26(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.989
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8633.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50498
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                16566
_reflns_number_total             17044
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 7693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Si1B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C11B(H11C,H11D), C7(H7A,H7B), C34B(H34C,H34D), C21(H21A,H21B), C11(H11A,H11B),
  C1B(H1BA,H1BB), C21B(H21C,H21D), C31B(H31C,H31D), C32B(H32C,H32D), C33B(H33C,
 H33D), C34(H34A,H34B), C31(H31A,H31B), C33(H33A,H33B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16B(H16B), C23(H23), C24B(H24B), C16(H16), C4B(H4B),
 C6B(H6B), C26(H26), C13(H13), C5B(H5B), C23B(H23B), C13B(H13B), C22B(H22B),
 C3B(H3B), C14B(H14B), C4(H4), C25B(H25B), C25(H25), C15(H15), C5(H5), C14(H14),
  C24(H24), C15B(H15B)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10B(H10D,H10E,H10F), C29(H29A,H29B,H29C),
 C20B(H20D,H20E,H20F), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C20(H20A,H20B,
 H20C), C28B(H28D,H28E,H28F), C19B(H19D,H19E,H19F), C18(H18A,H18B,H18C),
 C28(H28A,H28B,H28C), C10(H10A,H10B,H10C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,
 H9BC), C18B(H18D,H18E,H18F), C30B(H30D,H30E,H30F), C29B(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.24900(2) 0.63038(2) 0.53045(2) 0.01989(3) Uani 1 1 d . . . . .
Ce1B Ce 0.34328(2) 0.41736(2) 0.01983(2) 0.02169(3) Uani 1 1 d . . . . .
Si3 Si 0.52931(7) 0.74838(4) 0.57283(4) 0.02452(14) Uani 1 1 d . . . . .
Si2 Si 0.23539(7) 0.48214(4) 0.64572(4) 0.02249(13) Uani 1 1 d . . . . .
Si1 Si -0.01563(7) 0.70389(4) 0.39939(4) 0.02715(15) Uani 1 1 d . . . . .
Si2B Si 0.36506(7) 0.26564(4) -0.09218(4) 0.02682(15) Uani 1 1 d . . . . .
Si3B Si 0.08205(8) 0.54143(4) -0.03989(4) 0.02970(16) Uani 1 1 d . . . . .
Si1B Si 0.57542(8) 0.45732(4) 0.18237(4) 0.03162(17) Uani 1 1 d . U . . .
O1B O 0.5145(2) 0.46607(11) -0.04963(12) 0.0389(5) Uani 1 1 d . . . . .
N4 N 0.3752(2) 0.55630(11) 0.45060(10) 0.0219(4) Uani 1 1 d . . . . .
N4B N 0.1795(2) 0.34471(12) 0.08490(11) 0.0264(5) Uani 1 1 d . . . . .
N1B N 0.4131(2) 0.45885(12) 0.13553(12) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.4729(2) 0.66457(11) 0.57456(11) 0.0244(4) Uani 1 1 d . . . . .
C2 C -0.0122(3) 0.46838(14) 0.49476(15) 0.0289(5) Uani 1 1 d . . . . .
H2 H -0.059046 0.477663 0.531286 0.035 Uiso 1 1 calc R U . . .
C27 C 0.5611(2) 0.60869(13) 0.59512(14) 0.0242(5) Uani 1 1 d . . . . .
N2B N 0.3930(2) 0.30412(11) -0.01106(11) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.2461(3) 0.70068(14) 0.38259(12) 0.0240(5) Uani 1 1 d . . . . .
C3 C -0.0817(3) 0.43964(14) 0.43294(15) 0.0344(6) Uani 1 1 d . . . . .
H3 H -0.175062 0.429343 0.427642 0.041 Uiso 1 1 calc R U . . .
C11B C 0.0358(3) 0.36081(15) 0.05455(14) 0.0311(6) Uani 1 1 d . . . . .
H11C H 0.016910 0.408926 0.067243 0.037 Uiso 1 1 calc R U . . .
H11D H -0.022132 0.329714 0.076058 0.037 Uiso 1 1 calc R U . . .
C26B C 0.3045(3) 0.48383(14) 0.16384(13) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.3070(3) 0.55332(16) 0.70712(15) 0.0364(6) Uani 1 1 d . . . . .
H8A H 0.385238 0.573661 0.692069 0.055 Uiso 1 1 calc R U . . .
H8B H 0.335162 0.534496 0.754389 0.055 Uiso 1 1 calc R U . . .
H8C H 0.238255 0.589079 0.707050 0.055 Uiso 1 1 calc R U . . .
N2 N 0.1937(2) 0.51917(10) 0.56484(10) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.1260(2) 0.48411(12) 0.50467(13) 0.0227(5) Uani 1 1 d . . . . .
C16B C -0.0016(3) 0.39598(18) -0.13951(15) 0.0421(8) Uani 1 1 d . . . . .
H16B H 0.026025 0.429368 -0.169454 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0901(3) 0.44394(16) 0.67881(15) 0.0351(6) Uani 1 1 d . . . . .
H9A H 0.123962 0.419136 0.722592 0.053 Uiso 1 1 calc R U . . .
H9B H 0.041085 0.411633 0.644040 0.053 Uiso 1 1 calc R U . . .
H9C H 0.029126 0.481055 0.687127 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6637(3) 0.50015(15) 0.56929(16) 0.0335(6) Uani 1 1 d . . . . .
H23 H 0.676449 0.465992 0.536222 0.040 Uiso 1 1 calc R U . . .
C10B C 0.3188(3) 0.33616(17) -0.15826(15) 0.0367(7) Uani 1 1 d . . . . .
H10D H 0.251642 0.366657 -0.144084 0.055 Uiso 1 1 calc R U . . .
H10E H 0.280915 0.315743 -0.203914 0.055 Uiso 1 1 calc R U . . .
H10F H 0.399499 0.363053 -0.161398 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3427(3) 0.48134(12) 0.45829(14) 0.0245(5) Uani 1 1 d . . . . .
H7A H 0.389122 0.465086 0.505023 0.029 Uiso 1 1 calc R U . . .
H7B H 0.377849 0.454105 0.422914 0.029 Uiso 1 1 calc R U . . .
N3B N 0.1311(2) 0.45652(11) -0.03794(11) 0.0261(4) Uani 1 1 d . . . . .
N1 N 0.1502(2) 0.67742(11) 0.41977(11) 0.0266(5) Uani 1 1 d . . . . .
C24B C 0.1819(3) 0.57926(16) 0.20479(15) 0.0389(7) Uani 1 1 d . . . . .
H24B H 0.175617 0.627242 0.214447 0.047 Uiso 1 1 calc R U . . .
C27B C 0.2007(3) 0.43869(14) 0.17461(13) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.5827(2) 0.55719(13) 0.54672(14) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.3406(3) 0.65384(13) 0.36388(13) 0.0256(5) Uani 1 1 d . . . . .
C34B C 0.6250(3) 0.42561(18) -0.06720(19) 0.0463(8) Uani 1 1 d . . . . .
H34C H 0.601477 0.375806 -0.071450 0.056 Uiso 1 1 calc R U . . .
H34D H 0.708437 0.431335 -0.031172 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3774(3) 0.80529(15) 0.54958(17) 0.0360(6) Uani 1 1 d . . . . .
H29A H 0.316538 0.786637 0.508257 0.054 Uiso 1 1 calc R U . . .
H29B H 0.405559 0.852139 0.539521 0.054 Uiso 1 1 calc R U . . .
H29C H 0.330482 0.806931 0.588788 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2563(3) 0.77082(14) 0.36293(14) 0.0314(6) Uani 1 1 d . . . . .
H16 H 0.194306 0.803538 0.374638 0.038 Uiso 1 1 calc R U . . .
C4B C 0.5346(4) 0.19589(17) 0.17714(17) 0.0561(10) Uani 1 1 d . . . . .
H4B H 0.566489 0.172704 0.220176 0.067 Uiso 1 1 calc R U . . .
C17B C 0.0425(2) 0.40301(15) -0.06685(13) 0.0288(6) Uani 1 1 d . . . . .
C21 C 0.5244(2) 0.56666(14) 0.46978(14) 0.0268(5) Uani 1 1 d . . . . .
H21A H 0.545917 0.613977 0.455849 0.032 Uiso 1 1 calc R U . . .
H21B H 0.568552 0.533470 0.442936 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1932(3) 0.46808(13) 0.44977(13) 0.0238(5) Uani 1 1 d . . . . .
C6B C 0.5746(3) 0.24436(16) 0.07001(16) 0.0410(7) Uani 1 1 d . . . . .
H6B H 0.635454 0.253441 0.039893 0.049 Uiso 1 1 calc R U . . .
C2B C 0.3512(3) 0.25008(14) 0.09570(14) 0.0339(6) Uani 1 1 d . . . . .
C26 C 0.6275(3) 0.59909(15) 0.66517(15) 0.0319(6) Uani 1 1 d . . . . .
H26 H 0.616322 0.632758 0.699000 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4375(3) 0.67750(15) 0.32781(14) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.500015 0.645462 0.315487 0.039 Uiso 1 1 calc R U . . .
C20B C 0.2347(3) 0.59293(17) -0.00094(18) 0.0422(7) Uani 1 1 d . . . . .
H20D H 0.283801 0.569490 0.041062 0.063 Uiso 1 1 calc R U . . .
H20E H 0.207203 0.639148 0.011539 0.063 Uiso 1 1 calc R U . . .
H20F H 0.293416 0.597221 -0.034942 0.063 Uiso 1 1 calc R U . . .
C5B C 0.6214(4) 0.21031(18) 0.13282(18) 0.0507(9) Uani 1 1 d . . . . .
H5B H 0.713460 0.196885 0.145340 0.061 Uiso 1 1 calc R U . . .
C23B C 0.0813(3) 0.53463(18) 0.21537(15) 0.0414(7) Uani 1 1 d . . . . .
H23B H 0.006158 0.551523 0.232686 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3267(3) 0.57760(14) 0.37651(13) 0.0265(5) Uani 1 1 d . . . . .
H11A H 0.230564 0.564487 0.361868 0.032 Uiso 1 1 calc R U . . .
H11B H 0.378157 0.551655 0.346818 0.032 Uiso 1 1 calc R U . . .
C19 C -0.0446(3) 0.78457(16) 0.44838(19) 0.0448(8) Uani 1 1 d . . . . .
H19A H -0.027953 0.774590 0.498558 0.067 Uiso 1 1 calc R U . . .
H19B H -0.138099 0.800076 0.432703 0.067 Uiso 1 1 calc R U . . .
H19C H 0.017034 0.821056 0.439402 0.067 Uiso 1 1 calc R U . . .
C7B C 0.4392(3) 0.26577(14) 0.04984(14) 0.0307(6) Uani 1 1 d . . . . .
C30 C 0.6307(3) 0.77919(16) 0.65835(16) 0.0403(7) Uani 1 1 d . . . . .
H30A H 0.577824 0.773572 0.694837 0.060 Uiso 1 1 calc R U . . .
H30B H 0.653436 0.828198 0.654532 0.060 Uiso 1 1 calc R U . . .
H30C H 0.713867 0.751935 0.670435 0.060 Uiso 1 1 calc R U . . .
C13B C -0.0874(3) 0.29997(18) -0.05421(19) 0.0451(8) Uani 1 1 d . . . . .
H13B H -0.118395 0.266793 -0.025158 0.054 Uiso 1 1 calc R U . . .
C22B C 0.0912(3) 0.46490(16) 0.20041(14) 0.0353(6) Uani 1 1 d . . . . .
H22B H 0.022196 0.434141 0.207836 0.042 Uiso 1 1 calc R U . . .
C3B C 0.4004(4) 0.21556(16) 0.15823(16) 0.0446(8) Uani 1 1 d . . . . .
H3B H 0.340596 0.205273 0.188605 0.054 Uiso 1 1 calc R U . . .
C1B C 0.2044(3) 0.26892(14) 0.07611(15) 0.0329(6) Uani 1 1 d . . . . .
H1BA H 0.169528 0.255788 0.026805 0.040 Uiso 1 1 calc R U . . .
H1BB H 0.153783 0.242046 0.105485 0.040 Uiso 1 1 calc R U . . .
C20 C -0.1197(3) 0.63358(19) 0.42696(17) 0.0429(7) Uani 1 1 d . . . . .
H20A H -0.110957 0.591455 0.400256 0.064 Uiso 1 1 calc R U . . .
H20B H -0.214536 0.647991 0.418223 0.064 Uiso 1 1 calc R U . . .
H20C H -0.088423 0.624318 0.476909 0.064 Uiso 1 1 calc R U . . .
C14B C -0.1274(3) 0.2943(2) -0.1268(2) 0.0575(11) Uani 1 1 d . . . . .
H14B H -0.184365 0.257367 -0.146931 0.069 Uiso 1 1 calc R U . . .
C4 C -0.0163(3) 0.42590(15) 0.37912(14) 0.0350(6) Uani 1 1 d . . . . .
H4 H -0.064659 0.407266 0.336346 0.042 Uiso 1 1 calc R U . . .
C28B C 0.6840(3) 0.4300(3) 0.1205(2) 0.0705(13) Uani 1 1 d . . . . .
H28D H 0.650928 0.385892 0.098717 0.106 Uiso 1 1 calc R U . . .
H28E H 0.777209 0.424357 0.146019 0.106 Uiso 1 1 calc R U . . .
H28F H 0.680765 0.465396 0.084256 0.106 Uiso 1 1 calc R U . . .
C25B C 0.2918(3) 0.55431(15) 0.18015(14) 0.0335(6) Uani 1 1 d . . . . .
H25B H 0.360887 0.585686 0.174045 0.040 Uiso 1 1 calc R U . . .
C12B C -0.0030(3) 0.35347(15) -0.02366(15) 0.0320(6) Uani 1 1 d . . . . .
C19B C -0.0500(3) 0.55678(18) 0.01236(18) 0.0460(8) Uani 1 1 d . . . . .
H19D H -0.125876 0.525127 -0.003252 0.069 Uiso 1 1 calc R U . . .
H19E H -0.081839 0.604750 0.005930 0.069 Uiso 1 1 calc R U . . .
H19F H -0.011956 0.548547 0.061894 0.069 Uiso 1 1 calc R U . . .
C18 C -0.0756(4) 0.7178(2) 0.30352(17) 0.0534(9) Uani 1 1 d . . . . .
H18A H -0.031560 0.758924 0.288953 0.080 Uiso 1 1 calc R U . . .
H18B H -0.173609 0.724591 0.293319 0.080 Uiso 1 1 calc R U . . .
H18C H -0.053015 0.677234 0.278010 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7085(3) 0.54198(17) 0.68608(16) 0.0390(7) Uani 1 1 d . . . . .
H25 H 0.752140 0.537360 0.733676 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3531(3) 0.79331(15) 0.32738(15) 0.0353(6) Uani 1 1 d . . . . .
H15 H 0.356752 0.840814 0.315194 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6358(3) 0.76173(17) 0.50650(17) 0.0418(7) Uani 1 1 d . . . . .
H28A H 0.709439 0.727858 0.513960 0.063 Uiso 1 1 calc R U . . .
H28B H 0.673429 0.808665 0.511064 0.063 Uiso 1 1 calc R U . . .
H28C H 0.580426 0.755686 0.459588 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1207(3) 0.43946(13) 0.38779(14) 0.0302(6) Uani 1 1 d . . . . .
H5 H 0.166084 0.429106 0.350944 0.036 Uiso 1 1 calc R U . . .
C14 C 0.4449(3) 0.74693(16) 0.30935(15) 0.0368(7) Uani 1 1 d . . . . .
H14 H 0.511745 0.762178 0.284882 0.044 Uiso 1 1 calc R U . . .
C21B C 0.2096(3) 0.36252(14) 0.16048(13) 0.0313(6) Uani 1 1 d . . . . .
H21C H 0.301640 0.346145 0.181371 0.038 Uiso 1 1 calc R U . . .
H21D H 0.145464 0.337548 0.183784 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3671(3) 0.41399(17) 0.65014(15) 0.0373(6) Uani 1 1 d . . . . .
H10A H 0.449848 0.434738 0.640519 0.056 Uiso 1 1 calc R U . . .
H10B H 0.334867 0.378062 0.615337 0.056 Uiso 1 1 calc R U . . .
H10C H 0.385850 0.393298 0.696889 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7264(3) 0.49172(16) 0.63859(18) 0.0402(7) Uani 1 1 d . . . . .
H24 H 0.780714 0.452163 0.653150 0.048 Uiso 1 1 calc R U . . .
C15B C -0.0835(3) 0.3423(2) -0.16861(18) 0.0531(10) Uani 1 1 d . . . . .
H15B H -0.109724 0.338664 -0.217967 0.064 Uiso 1 1 calc R U . . .
C31B C 0.5084(4) 0.53178(19) -0.0856(2) 0.0570(10) Uani 1 1 d . . . . .
H31C H 0.526437 0.570190 -0.051448 0.068 Uiso 1 1 calc R U . . .
H31D H 0.417639 0.538642 -0.115213 0.068 Uiso 1 1 calc R U . . .
C8B C 0.2259(3) 0.20047(17) -0.10264(17) 0.0422(7) Uani 1 1 d . . . . .
H8BA H 0.249420 0.164261 -0.067120 0.063 Uiso 1 1 calc R U . . .
H8BB H 0.213109 0.179646 -0.149239 0.063 Uiso 1 1 calc R U . . .
H8BC H 0.142258 0.223323 -0.097036 0.063 Uiso 1 1 calc R U . . .
C9B C 0.5169(3) 0.21960(17) -0.11081(17) 0.0427(7) Uani 1 1 d . . . . .
H9BA H 0.592625 0.252085 -0.105929 0.064 Uiso 1 1 calc R U . . .
H9BB H 0.496489 0.201293 -0.158552 0.064 Uiso 1 1 calc R U . . .
H9BC H 0.540893 0.181324 -0.077696 0.064 Uiso 1 1 calc R U . . .
C32B C 0.6136(3) 0.53066(19) -0.13014(19) 0.0510(9) Uani 1 1 d . . . . .
H32C H 0.695679 0.556145 -0.107327 0.061 Uiso 1 1 calc R U . . .
H32D H 0.578462 0.551346 -0.176599 0.061 Uiso 1 1 calc R U . . .
C33B C 0.6430(4) 0.4546(2) -0.1363(2) 0.0550(9) Uani 1 1 d . . . . .
H33C H 0.736209 0.447229 -0.143304 0.066 Uiso 1 1 calc R U . . .
H33D H 0.578819 0.433199 -0.175586 0.066 Uiso 1 1 calc R U . . .
C18B C 0.0170(4) 0.5759(2) -0.13046(18) 0.0581(10) Uani 1 1 d . . . . .
H18D H 0.087918 0.572495 -0.157811 0.087 Uiso 1 1 calc R U . . .
H18E H -0.009391 0.624544 -0.127632 0.087 Uiso 1 1 calc R U . . .
H18F H -0.061566 0.548758 -0.153125 0.087 Uiso 1 1 calc R U . . .
C30B C 0.5960(4) 0.3927(3) 0.2549(2) 0.0815(15) Uani 1 1 d . . . . .
H30D H 0.543095 0.407395 0.289193 0.122 Uiso 1 1 calc R U . . .
H30E H 0.691471 0.389537 0.277575 0.122 Uiso 1 1 calc R U . . .
H30F H 0.564150 0.347307 0.236004 0.122 Uiso 1 1 calc R U . . .
C29B C 0.6435(4) 0.5403(2) 0.2221(3) 0.0694(12) Uani 1 1 d . . . . .
H29D H 0.634750 0.575991 0.185764 0.104 Uiso 1 1 calc R U . . .
H29E H 0.738917 0.534462 0.243912 0.104 Uiso 1 1 calc R U . . .
H29F H 0.592858 0.554398 0.257533 0.104 Uiso 1 1 calc R U . . .
O1 O 0.1037(2) 0.68473(10) 0.61101(11) 0.0340(5) Uani 1 1 d . . . . .
C34 C -0.0154(3) 0.65304(18) 0.62910(18) 0.0441(8) Uani 1 1 d . . . . .
H34A H -0.011158 0.601920 0.626100 0.053 Uiso 1 1 calc R U . . .
H34B H -0.098712 0.669442 0.597569 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1400(4) 0.74511(17) 0.65483(19) 0.0465(8) Uani 1 1 d . . . . .
H31A H 0.133196 0.787538 0.625879 0.056 Uiso 1 1 calc R U . . .
H31B H 0.233797 0.740887 0.681586 0.056 Uiso 1 1 calc R U . . .
C33 C -0.0120(4) 0.67583(19) 0.70300(18) 0.0500(9) Uani 1 1 d . . . . .
H33A H 0.048142 0.645860 0.736833 0.060 Uiso 1 1 calc R U . . .
H33B H -0.103506 0.675446 0.713834 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0427(4) 0.7486(2) 0.7038(2) 0.0606(10) Uani 1 1 d . . . . .
H32A H -0.030494 0.782181 0.686911 0.073 Uiso 1 1 calc R U . . .
H32B H 0.089604 0.761980 0.751397 0.073 Uiso 1 1 calc R U . . .


_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 N4 2.630(2) . ?
Ce1 N3 2.350(2) . ?
Ce1 N2 2.351(2) . ?
Ce1 N1 2.373(2) . ?
Ce1 O1 2.5839(19) . ?
Ce1B O1B 2.5837(19) . ?
Ce1B N4B 2.680(2) . ?
Ce1B N1B 2.368(2) . ?
Ce1B N2B 2.349(2) . ?
Ce1B N3B 2.340(2) . ?
Si3 N3 1.718(2) . ?
Si3 C29 1.869(3) . ?
Si3 C30 1.873(3) . ?
Si3 C28 1.863(3) . ?
Si2 C8 1.871(3) . ?
Si2 N2 1.708(2) . ?
Si2 C9 1.873(3) . ?
Si2 C10 1.862(3) . ?
Si1 N1 1.721(2) . ?
Si1 C19 1.882(3) . ?
Si1 C20 1.863(3) . ?
Si1 C18 1.869(3) . ?
Si2B N2B 1.722(2) . ?
Si2B C10B 1.870(3) . ?
Si2B C8B 1.868(3) . ?
Si2B C9B 1.873(3) . ?
Si3B N3B 1.711(2) . ?
Si3B C20B 1.865(3) . ?
Si3B C19B 1.862(3) . ?
Si3B C18B 1.882(3) . ?
Si1B N1B 1.711(2) . ?
Si1B C28B 1.866(4) . ?
Si1B C30B 1.868(4) . ?
Si1B C29B 1.851(4) . ?
O1B C34B 1.461(3) . ?
O1B C31B 1.446(4) . ?
N4 C7 1.498(3) . ?
N4 C21 1.493(3) . ?
N4 C11 1.490(3) . ?
N4B C11B 1.488(3) . ?
N4B C1B 1.500(3) . ?
N4B C21B 1.487(3) . ?
N1B C26B 1.411(3) . ?
N3 C27 1.406(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C2 C1 1.405(4) . ?
C27 C22 1.419(4) . ?
C27 C26 1.410(4) . ?
N2B C7B 1.399(3) . ?
C17 N1 1.398(3) . ?
C17 C12 1.417(4) . ?
C17 C16 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.506(4) . ?
C26B C27B 1.413(4) . ?
C26B C25B 1.409(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C1 1.409(3) . ?
C1 C6 1.416(4) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.406(4) . ?
C16B C15B 1.375(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.391(4) . ?
C23 C24 1.384(4) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.510(3) . ?
N3B C17B 1.409(3) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.380(5) . ?
C24B C25B 1.385(4) . ?
C27B C22B 1.401(4) . ?
C27B C21B 1.502(4) . ?
C22 C21 1.511(4) . ?
C12 C13 1.395(4) . ?
C12 C11 1.504(4) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C33B 1.507(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.380(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.381(5) . ?
C4B C3B 1.386(5) . ?
C17B C12B 1.413(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C6 C5 1.397(4) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.389(4) . ?
C6B C7B 1.409(4) . ?
C2B C7B 1.418(4) . ?
C2B C3B 1.393(4) . ?
C2B C1B 1.501(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(4) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C5B H5B 0.9500 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.385(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C13B H13B 0.9500 . ?
C13B C14B 1.400(5) . ?
C13B C12B 1.395(4) . ?
C22B H22B 0.9500 . ?
C3B H3B 0.9500 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14B H14B 0.9500 . ?
C14B C15B 1.368(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C25B H25B 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24 0.9500 . ?
C15B H15B 0.9500 . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.505(5) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.507(5) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
O1 C34 1.457(4) . ?
O1 C31 1.449(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.504(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.508(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ce1 N4 79.81(7) . . ?
N3 Ce1 N2 114.77(7) . . ?
N3 Ce1 N1 115.12(7) . . ?
N3 Ce1 O1 106.70(7) . . ?
N2 Ce1 N4 81.09(7) . . ?
N2 Ce1 N1 121.96(7) . . ?
N2 Ce1 O1 89.95(6) . . ?
N1 Ce1 N4 80.37(7) . . ?
N1 Ce1 O1 102.31(7) . . ?
O1 Ce1 N4 170.62(6) . . ?
O1B Ce1B N4B 169.77(7) . . ?
N1B Ce1B O1B 106.04(7) . . ?
N1B Ce1B N4B 79.49(7) . . ?
N2B Ce1B O1B 90.15(7) . . ?
N2B Ce1B N4B 79.63(7) . . ?
N2B Ce1B N1B 121.47(8) . . ?
N3B Ce1B O1B 106.00(7) . . ?
N3B Ce1B N4B 78.65(7) . . ?
N3B Ce1B N1B 114.78(7) . . ?
N3B Ce1B N2B 113.57(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N4 C7 C6 49.8(2) . . . . ?
Ce1 N4 C21 C22 51.1(2) . . . . ?
Ce1 N4 C11 C12 55.2(2) . . . . ?
Ce1 N3 C27 C22 60.7(3) . . . . ?
Ce1 N3 C27 C26 -116.2(2) . . . . ?
Ce1 N2 C1 C2 -110.7(2) . . . . ?
Ce1 N2 C1 C6 64.7(2) . . . . ?
Ce1 O1 C34 C33 145.8(2) . . . . ?
Ce1 O1 C31 C32 -167.6(2) . . . . ?
Ce1B O1B C34B C33B 148.0(2) . . . . ?
Ce1B O1B C31B C32B -168.6(2) . . . . ?
Ce1B N4B C11B C12B 52.4(3) . . . . ?
Ce1B N4B C1B C2B 50.8(2) . . . . ?
Ce1B N4B C21B C27B 55.4(3) . . . . ?
Ce1B N1B C26B C27B 63.9(3) . . . . ?
Ce1B N1B C26B C25B -113.7(2) . . . . ?
Ce1B N2B C7B C6B -110.0(3) . . . . ?
Ce1B N2B C7B C2B 66.7(3) . . . . ?
Ce1B N3B C17B C16B -114.1(2) . . . . ?
Ce1B N3B C17B C12B 64.6(3) . . . . ?
Si3 N3 C27 C22 -112.1(2) . . . . ?
Si3 N3 C27 C26 71.0(3) . . . . ?
Si2 N2 C1 C2 73.4(3) . . . . ?
Si2 N2 C1 C6 -111.2(2) . . . . ?
Si2B N2B C7B C6B 76.0(3) . . . . ?
Si2B N2B C7B C2B -107.3(3) . . . . ?
Si3B N3B C17B C16B 70.5(3) . . . . ?
Si3B N3B C17B C12B -110.9(3) . . . . ?
Si1B N1B C26B C27B -114.3(2) . . . . ?
Si1B N1B C26B C25B 68.0(3) . . . . ?
O1B C34B C33B C32B 35.4(3) . . . . ?
O1B C31B C32B C33B 19.0(4) . . . . ?
N4 C7 C6 C1 -76.8(3) . . . . ?
N4 C7 C6 C5 103.6(3) . . . . ?
N4B C11B C12B C17B -72.6(3) . . . . ?
N4B C11B C12B C13B 109.9(3) . . . . ?
N1B C26B C27B C22B -177.7(2) . . . . ?
N1B C26B C27B C21B 4.1(4) . . . . ?
N1B C26B C25B C24B 176.8(3) . . . . ?
N3 C27 C22 C23 -175.9(2) . . . . ?
N3 C27 C22 C21 7.9(3) . . . . ?
N3 C27 C26 C25 176.3(2) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C1 C6 C7 -177.8(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C27 C22 C21 N4 -73.6(3) . . . . ?
C27 C26 C25 C24 -0.4(4) . . . . ?
C17 C12 C13 C14 0.2(4) . . . . ?
C17 C12 C11 N4 -77.8(3) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
C3 C2 C1 N2 174.0(2) . . . . ?
C3 C2 C1 C6 -1.5(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C11B N4B C1B C2B 171.5(2) . . . . ?
C11B N4B C21B C27B -65.7(3) . . . . ?
C26B C27B C22B C23B 0.5(4) . . . . ?
C26B C27B C21B N4B -75.5(3) . . . . ?
C8 Si2 N2 Ce1 10.53(17) . . . . ?
C8 Si2 N2 C1 -174.5(2) . . . . ?
N2 C1 C6 C7 6.7(3) . . . . ?
N2 C1 C6 C5 -173.7(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C6 C5 C4 -0.5(4) . . . . ?
C16B C17B C12B C11B -177.0(2) . . . . ?
C16B C17B C12B C13B 0.6(4) . . . . ?
C9 Si2 N2 Ce1 128.85(15) . . . . ?
C9 Si2 N2 C1 -56.2(2) . . . . ?
C23 C22 C21 N4 110.2(3) . . . . ?
C10B Si2B N2B Ce1B 12.00(19) . . . . ?
C10B Si2B N2B C7B -175.3(2) . . . . ?
C7 N4 C21 C22 -69.4(3) . . . . ?
C7 N4 C11 C12 173.9(2) . . . . ?
C7 C6 C5 C4 179.1(2) . . . . ?
N3B C17B C12B C11B 4.4(4) . . . . ?
N3B C17B C12B C13B -178.1(2) . . . . ?
N1 C17 C12 C13 -178.9(2) . . . . ?
N1 C17 C12 C11 7.4(4) . . . . ?
N1 C17 C16 C15 178.8(3) . . . . ?
C24B C23B C22B C27B -0.2(4) . . . . ?
C27B C26B C25B C24B -0.9(4) . . . . ?
C22 C27 C26 C25 -0.7(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C12 C17 N1 Ce1 60.9(3) . . . . ?
C12 C17 N1 Si1 -137.4(2) . . . . ?
C12 C17 C16 C15 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C34B O1B C31B C32B 3.1(4) . . . . ?
C29 Si3 N3 Ce1 12.37(17) . . . . ?
C29 Si3 N3 C27 -175.5(2) . . . . ?
C16 C17 N1 Ce1 -117.9(2) . . . . ?
C16 C17 N1 Si1 43.8(3) . . . . ?
C16 C17 C12 C13 -0.1(4) . . . . ?
C16 C17 C12 C11 -173.8(2) . . . . ?
C16 C15 C14 C13 0.0(4) . . . . ?
C17B C16B C15B C14B 1.4(5) . . . . ?
C21 N4 C7 C6 171.9(2) . . . . ?
C21 N4 C11 C12 -66.5(3) . . . . ?
C26 C27 C22 C23 1.2(4) . . . . ?
C26 C27 C22 C21 -175.0(2) . . . . ?
C26 C25 C24 C23 1.1(4) . . . . ?
C13 C12 C11 N4 108.5(3) . . . . ?
C20B Si3B N3B Ce1B 8.49(18) . . . . ?
C20B Si3B N3B C17B -176.5(2) . . . . ?
C5B C4B C3B C2B -0.5(5) . . . . ?
C5B C6B C7B N2B 175.7(3) . . . . ?
C5B C6B C7B C2B -1.1(4) . . . . ?
C23B C24B C25B C26B 1.2(4) . . . . ?
C11 N4 C7 C6 -68.9(3) . . . . ?
C11 N4 C21 C22 171.2(2) . . . . ?
C11 C12 C13 C14 173.8(3) . . . . ?
C19 Si1 N1 Ce1 70.11(17) . . . . ?
C19 Si1 N1 C17 -89.8(2) . . . . ?
C7B C6B C5B C4B 0.7(5) . . . . ?
C7B C2B C3B C4B 0.0(5) . . . . ?
C7B C2B C1B N4B -76.3(3) . . . . ?
C30 Si3 N3 Ce1 131.64(15) . . . . ?
C30 Si3 N3 C27 -56.2(2) . . . . ?
C13B C14B C15B C16B -0.4(5) . . . . ?
C22B C27B C21B N4B 106.3(3) . . . . ?
C3B C4B C5B C6B 0.2(5) . . . . ?
C3B C2B C7B N2B -176.1(3) . . . . ?
C3B C2B C7B C6B 0.8(4) . . . . ?
C3B C2B C1B N4B 105.3(3) . . . . ?
C1B N4B C11B C12B -67.3(3) . . . . ?
C1B N4B C21B C27B 174.4(2) . . . . ?
C1B C2B C7B N2B 5.5(4) . . . . ?
C1B C2B C7B C6B -177.6(3) . . . . ?
C1B C2B C3B C4B 178.4(3) . . . . ?
C20 Si1 N1 Ce1 -47.58(18) . . . . ?
C20 Si1 N1 C17 152.5(2) . . . . ?
C14B C13B C12B C11B 177.9(3) . . . . ?
C14B C13B C12B C17B 0.3(4) . . . . ?
C28B Si1B N1B Ce1B 8.3(2) . . . . ?
C28B Si1B N1B C26B -173.7(3) . . . . ?
C25B C26B C27B C22B 0.1(4) . . . . ?
C25B C26B C27B C21B -178.1(2) . . . . ?
C25B C24B C23B C22B -0.6(4) . . . . ?
C12B C13B C14B C15B -0.5(5) . . . . ?
C19B Si3B N3B Ce1B -110.32(16) . . . . ?
C19B Si3B N3B C17B 64.7(2) . . . . ?
C18 Si1 N1 Ce1 -165.94(16) . . . . ?
C18 Si1 N1 C17 34.2(3) . . . . ?
C28 Si3 N3 Ce1 -106.61(16) . . . . ?
C28 Si3 N3 C27 65.5(2) . . . . ?
C21B N4B C11B C12B 172.7(2) . . . . ?
C21B N4B C1B C2B -68.4(3) . . . . ?
C21B C27B C22B C23B 178.7(3) . . . . ?
C10 Si2 N2 Ce1 -107.18(16) . . . . ?
C10 Si2 N2 C1 67.8(2) . . . . ?
C24 C23 C22 C27 -0.5(4) . . . . ?
C24 C23 C22 C21 175.7(2) . . . . ?
C15B C16B C17B N3B 177.2(3) . . . . ?
C15B C16B C17B C12B -1.5(4) . . . . ?
C31B O1B C34B C33B -24.1(4) . . . . ?
C31B C32B C33B C34B -33.0(4) . . . . ?
C8B Si2B N2B Ce1B -108.14(17) . . . . ?
C8B Si2B N2B C7B 64.5(2) . . . . ?
C9B Si2B N2B Ce1B 131.18(16) . . . . ?
C9B Si2B N2B C7B -56.2(3) . . . . ?
C18B Si3B N3B Ce1B 126.87(18) . . . . ?
C18B Si3B N3B C17B -58.1(3) . . . . ?
C30B Si1B N1B Ce1B -109.6(2) . . . . ?
C30B Si1B N1B C26B 68.5(3) . . . . ?
C29B Si1B N1B Ce1B 128.0(2) . . . . ?
C29B Si1B N1B C26B -54.0(3) . . . . ?
O1 C34 C33 C32 36.1(3) . . . . ?
O1 C31 C32 C33 20.1(4) . . . . ?
C34 O1 C31 C32 2.5(4) . . . . ?
C34 C33 C32 C31 -34.1(4) . . . . ?
C31 O1 C34 C33 -24.3(3) . . . . ?

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

data_mo_20211223_cetrapentms_proc1__a
_database_code_depnum_ccdc_archive 'CCDC 2359714'
loop_
_audit_author_name
_audit_author_address
'Kang Liu'
;institute of high energy physics
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 Ce Cl N4 Si3'
_chemical_formula_sum            'C30 H45 Ce Cl N4 Si3'
_chemical_formula_weight         721.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3841(4)
_cell_length_b                   16.7664(7)
_cell_length_c                   19.1613(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4920(10)
_cell_angle_gamma                90
_cell_volume                     3506.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0896 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8195.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68583
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.671
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7753
_reflns_number_total             8041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00115(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0155
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+1.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17),
 C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.70722(2) 0.26469(2) 0.34337(2) 0.01910(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70242(4) 0.21752(3) 0.21026(2) 0.03904(9) Uani 1 1 d . . . . .
Si1 Si 0.39022(3) 0.30298(2) 0.29322(2) 0.02363(8) Uani 1 1 d . . . . .
Si2 Si 0.80476(4) 0.06966(2) 0.38593(2) 0.02999(9) Uani 1 1 d . . . . .
Si3 Si 0.87103(4) 0.42317(3) 0.29213(2) 0.02960(9) Uani 1 1 d . . . . .
N2 N 0.83585(10) 0.17115(7) 0.39828(6) 0.0244(2) Uani 1 1 d . . . . .
N1 N 0.51597(10) 0.25391(7) 0.35052(6) 0.0220(2) Uani 1 1 d . . . . .
N3 N 0.76763(10) 0.39028(7) 0.33859(6) 0.0242(2) Uani 1 1 d . . . . .
N4 N 0.74430(10) 0.30552(7) 0.48071(6) 0.0218(2) Uani 1 1 d . . . . .
C1 C 0.82921(13) 0.24834(9) 0.53008(7) 0.0277(3) Uani 1 1 d . . . . .
H1A H 0.788455 0.195804 0.527346 0.033 Uiso 1 1 calc R U . . .
H1B H 0.847257 0.267696 0.580839 0.033 Uiso 1 1 calc R U . . .
C2 C 0.94755(13) 0.23850(9) 0.51064(8) 0.0286(3) Uani 1 1 d . . . . .
C3 C 1.05786(15) 0.26752(10) 0.55646(10) 0.0406(4) Uani 1 1 d . . . . .
H3 H 1.057696 0.294223 0.600153 0.049 Uiso 1 1 calc R U . . .
C4 C 1.16718(16) 0.25802(12) 0.53928(12) 0.0493(5) Uani 1 1 d . . . . .
H4 H 1.241326 0.277883 0.571068 0.059 Uiso 1 1 calc R U . . .
C5 C 1.16792(15) 0.21953(12) 0.47569(12) 0.0471(4) Uani 1 1 d . . . . .
H5 H 1.242841 0.212900 0.463776 0.057 Uiso 1 1 calc R U . . .
C6 C 1.05968(14) 0.19045(10) 0.42907(9) 0.0363(3) Uani 1 1 d . . . . .
H6 H 1.061195 0.164407 0.385301 0.044 Uiso 1 1 calc R U . . .
C7 C 0.94791(12) 0.19911(8) 0.44587(8) 0.0266(3) Uani 1 1 d . . . . .
C8 C 0.9152(2) 0.01652(14) 0.34728(14) 0.0650(6) Uani 1 1 d . . . . .
H8A H 0.911215 0.038857 0.299403 0.098 Uiso 1 1 calc R U . . .
H8B H 0.894333 -0.040299 0.342223 0.098 Uiso 1 1 calc R U . . .
H8C H 0.998272 0.022984 0.379834 0.098 Uiso 1 1 calc R U . . .
C9 C 0.8065(2) 0.02572(13) 0.47543(11) 0.0650(6) Uani 1 1 d . . . . .
H9A H 0.884159 0.038738 0.511520 0.098 Uiso 1 1 calc R U . . .
H9B H 0.797845 -0.032338 0.470698 0.098 Uiso 1 1 calc R U . . .
H9C H 0.738380 0.047625 0.491202 0.098 Uiso 1 1 calc R U . . .
C10 C 0.64915(16) 0.05947(10) 0.32054(10) 0.0421(4) Uani 1 1 d . . . . .
H10A H 0.600983 0.107405 0.322620 0.063 Uiso 1 1 calc R U . . .
H10B H 0.608110 0.012713 0.333501 0.063 Uiso 1 1 calc R U . . .
H10C H 0.656558 0.052949 0.271144 0.063 Uiso 1 1 calc R U . . .
C11 C 0.62498(12) 0.30639(8) 0.49896(7) 0.0243(3) Uani 1 1 d . . . . .
H11A H 0.573531 0.350084 0.471601 0.029 Uiso 1 1 calc R U . . .
H11B H 0.640900 0.317909 0.551503 0.029 Uiso 1 1 calc R U . . .
C12 C 0.55507(12) 0.22921(8) 0.48173(7) 0.0238(3) Uani 1 1 d . . . . .
C13 C 0.50034(12) 0.20667(8) 0.40888(7) 0.0223(2) Uani 1 1 d . . . . .
C14 C 0.43221(13) 0.13550(9) 0.39576(8) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.395196 0.119143 0.346989 0.034 Uiso 1 1 calc R U . . .
C15 C 0.41788(14) 0.08877(9) 0.45232(9) 0.0329(3) Uani 1 1 d . . . . .
H15 H 0.371003 0.041099 0.442184 0.040 Uiso 1 1 calc R U . . .
C16 C 0.47191(15) 0.11155(9) 0.52367(8) 0.0336(3) Uani 1 1 d . . . . .
H16 H 0.462146 0.079627 0.562600 0.040 Uiso 1 1 calc R U . . .
C17 C 0.54014(13) 0.18095(9) 0.53807(8) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.577543 0.196100 0.587134 0.036 Uiso 1 1 calc R U . . .
C18 C 0.34189(15) 0.38641(10) 0.34348(9) 0.0387(4) Uani 1 1 d . . . . .
H18A H 0.317939 0.364886 0.384993 0.058 Uiso 1 1 calc R U . . .
H18B H 0.272165 0.414419 0.310813 0.058 Uiso 1 1 calc R U . . .
H18C H 0.410216 0.423700 0.361014 0.058 Uiso 1 1 calc R U . . .
C19 C 0.25549(14) 0.23622(10) 0.25558(9) 0.0373(4) Uani 1 1 d . . . . .
H19A H 0.280257 0.190988 0.230604 0.056 Uiso 1 1 calc R U . . .
H19B H 0.190469 0.266175 0.221016 0.056 Uiso 1 1 calc R U . . .
H19C H 0.225131 0.216520 0.295402 0.056 Uiso 1 1 calc R U . . .
C20 C 0.44160(15) 0.34153(10) 0.21534(8) 0.0364(3) Uani 1 1 d . . . . .
H20A H 0.511247 0.377642 0.233631 0.055 Uiso 1 1 calc R U . . .
H20B H 0.374123 0.370443 0.181633 0.055 Uiso 1 1 calc R U . . .
H20C H 0.466396 0.296748 0.189841 0.055 Uiso 1 1 calc R U . . .
C21 C 0.79905(13) 0.38714(8) 0.49313(7) 0.0273(3) Uani 1 1 d . . . . .
H21A H 0.880724 0.386024 0.484463 0.033 Uiso 1 1 calc R U . . .
H21B H 0.810702 0.402269 0.544591 0.033 Uiso 1 1 calc R U . . .
C22 C 0.72155(12) 0.44930(8) 0.44483(8) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.70781(12) 0.44925(8) 0.36948(8) 0.0249(3) Uani 1 1 d . . . . .
C24 C 0.63567(14) 0.50960(9) 0.32692(9) 0.0326(3) Uani 1 1 d . . . . .
H24 H 0.623401 0.509781 0.275763 0.039 Uiso 1 1 calc R U . . .
C25 C 0.58214(15) 0.56882(10) 0.35830(10) 0.0395(4) Uani 1 1 d . . . . .
H25 H 0.534768 0.609423 0.328684 0.047 Uiso 1 1 calc R U . . .
C26 C 0.59752(16) 0.56892(10) 0.43250(11) 0.0419(4) Uani 1 1 d . . . . .
H26 H 0.561507 0.609726 0.454034 0.050 Uiso 1 1 calc R U . . .
C27 C 0.66581(15) 0.50914(9) 0.47523(9) 0.0363(3) Uani 1 1 d . . . . .
H27 H 0.674975 0.508741 0.526075 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9593(2) 0.50890(15) 0.34217(14) 0.0674(7) Uani 1 1 d . . . . .
H28A H 0.903317 0.553112 0.342812 0.101 Uiso 1 1 calc R U . . .
H28B H 1.020059 0.526053 0.317871 0.101 Uiso 1 1 calc R U . . .
H28C H 1.001153 0.492788 0.392221 0.101 Uiso 1 1 calc R U . . .
C29 C 0.79048(18) 0.45197(14) 0.19601(10) 0.0536(5) Uani 1 1 d . . . . .
H29A H 0.726640 0.412658 0.174773 0.080 Uiso 1 1 calc R U . . .
H29B H 0.849596 0.453631 0.167514 0.080 Uiso 1 1 calc R U . . .
H29C H 0.753067 0.504696 0.195448 0.080 Uiso 1 1 calc R U . . .
C30 C 0.97716(17) 0.34013(12) 0.28959(12) 0.0520(5) Uani 1 1 d . . . . .
H30A H 1.026522 0.327656 0.339215 0.078 Uiso 1 1 calc R U . . .
H30B H 1.031226 0.355847 0.260260 0.078 Uiso 1 1 calc R U . . .
H30C H 0.929859 0.292970 0.267940 0.078 Uiso 1 1 calc R U . . .


_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 Cl1 2.6561(4) . ?
Ce1 N2 2.1991(11) . ?
Ce1 N1 2.2273(11) . ?
Ce1 N3 2.2251(11) . ?
Ce1 N4 2.6347(11) . ?
Si1 N1 1.7434(12) . ?
Si1 C18 1.8675(16) . ?
Si1 C19 1.8701(16) . ?
Si1 C20 1.8662(16) . ?
Si2 N2 1.7404(12) . ?
Si2 C8 1.858(2) . ?
Si2 C9 1.861(2) . ?
Si2 C10 1.8648(17) . ?
Si3 N3 1.7542(12) . ?
Si3 C28 1.857(2) . ?
Si3 C29 1.8728(19) . ?
Si3 C30 1.8531(19) . ?
N2 C7 1.4207(17) . ?
N1 C13 1.4220(17) . ?
N3 C23 1.4213(17) . ?
N4 C1 1.4931(17) . ?
N4 C11 1.4958(16) . ?
N4 C21 1.4945(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.407(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5060(19) . ?
C12 C13 1.4092(18) . ?
C12 C17 1.3976(19) . ?
C13 C14 1.4064(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.502(2) . ?
C22 C23 1.407(2) . ?
C22 C27 1.399(2) . ?
C23 C24 1.408(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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 Cl1 94.38(3) . . ?
N2 Ce1 N1 116.26(4) . . ?
N2 Ce1 N3 121.53(4) . . ?
N2 Ce1 N4 79.12(4) . . ?
N1 Ce1 Cl1 106.32(3) . . ?
N1 Ce1 N4 80.90(4) . . ?
N3 Ce1 Cl1 99.48(3) . . ?
N3 Ce1 N1 113.47(4) . . ?
N3 Ce1 N4 80.30(4) . . ?
N4 Ce1 Cl1 172.02(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N2 C7 C2 68.22(15) . . . . ?
Ce1 N2 C7 C6 -109.99(13) . . . . ?
Ce1 N1 C13 C12 63.21(14) . . . . ?
Ce1 N1 C13 C14 -115.47(12) . . . . ?
Ce1 N3 C23 C22 65.39(14) . . . . ?
Ce1 N3 C23 C24 -115.75(12) . . . . ?
Ce1 N4 C1 C2 53.89(13) . . . . ?
Ce1 N4 C11 C12 54.47(12) . . . . ?
Ce1 N4 C21 C22 57.36(12) . . . . ?
Si1 N1 C13 C12 -113.50(12) . . . . ?
Si1 N1 C13 C14 67.82(15) . . . . ?
Si2 N2 C7 C2 -111.35(13) . . . . ?
Si2 N2 C7 C6 70.45(17) . . . . ?
Si3 N3 C23 C22 -120.87(12) . . . . ?
Si3 N3 C23 C24 57.99(16) . . . . ?
N1 C13 C14 C15 179.22(13) . . . . ?
N3 C23 C24 C25 -177.17(14) . . . . ?
N4 C1 C2 C3 110.99(15) . . . . ?
N4 C1 C2 C7 -69.50(17) . . . . ?
N4 C11 C12 C13 -70.81(16) . . . . ?
N4 C11 C12 C17 111.66(14) . . . . ?
N4 C21 C22 C23 -69.18(16) . . . . ?
N4 C21 C22 C27 112.86(14) . . . . ?
C1 N4 C11 C12 -67.20(14) . . . . ?
C1 N4 C21 C22 178.89(11) . . . . ?
C1 C2 C3 C4 179.38(16) . . . . ?
C1 C2 C7 N2 2.0(2) . . . . ?
C1 C2 C7 C6 -179.79(13) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C2 C7 N2 -178.53(14) . . . . ?
C3 C2 C7 C6 -0.3(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 N2 178.79(15) . . . . ?
C5 C6 C7 C2 0.6(2) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C8 Si2 N2 Ce1 118.87(10) . . . . ?
C8 Si2 N2 C7 -61.60(14) . . . . ?
C9 Si2 N2 Ce1 -118.81(11) . . . . ?
C9 Si2 N2 C7 60.72(14) . . . . ?
C10 Si2 N2 Ce1 -0.07(10) . . . . ?
C10 Si2 N2 C7 179.46(11) . . . . ?
C11 N4 C1 C2 174.82(11) . . . . ?
C11 N4 C21 C22 -62.61(14) . . . . ?
C11 C12 C13 N1 3.63(19) . . . . ?
C11 C12 C13 C14 -177.65(12) . . . . ?
C11 C12 C17 C16 177.17(13) . . . . ?
C12 C13 C14 C15 0.5(2) . . . . ?
C13 C12 C17 C16 -0.4(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C12 0.5(2) . . . . ?
C17 C12 C13 N1 -178.83(12) . . . . ?
C17 C12 C13 C14 -0.10(19) . . . . ?
C18 Si1 N1 Ce1 -106.16(8) . . . . ?
C18 Si1 N1 C13 70.25(12) . . . . ?
C19 Si1 N1 Ce1 132.27(8) . . . . ?
C19 Si1 N1 C13 -51.32(12) . . . . ?
C20 Si1 N1 Ce1 13.89(9) . . . . ?
C20 Si1 N1 C13 -169.69(11) . . . . ?
C21 N4 C1 C2 -66.92(14) . . . . ?
C21 N4 C11 C12 174.46(11) . . . . ?
C21 C22 C23 N3 -0.14(19) . . . . ?
C21 C22 C23 C24 -179.04(12) . . . . ?
C21 C22 C27 C26 177.63(14) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C23 C22 C27 C26 -0.3(2) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C26 C27 C22 1.2(2) . . . . ?
C27 C22 C23 N3 177.82(13) . . . . ?
C27 C22 C23 C24 -1.1(2) . . . . ?
C28 Si3 N3 Ce1 -147.67(11) . . . . ?
C28 Si3 N3 C23 39.18(14) . . . . ?
C29 Si3 N3 Ce1 90.05(10) . . . . ?
C29 Si3 N3 C23 -83.10(13) . . . . ?
C30 Si3 N3 Ce1 -28.67(11) . . . . ?
C30 Si3 N3 C23 158.17(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
