# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_p42n_sq
_database_code_depnum_ccdc_archive 'CCDC 2348162'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Liu'
;Qujing Normal University
China
;
_audit_update_record             
;
2024-04-14 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H164 Ce4 Mo12 N20 O80 Si'
_chemical_formula_weight         4954.59

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'
Mo Mo -1.6832 0.6857 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'

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

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

_cell_length_a                   23.769(3)
_cell_length_b                   23.769(3)
_cell_length_c                   16.668(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9417(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             4876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56852
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11025
_reflns_number_gt                7756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+68.9135P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11025
_refine_ls_number_parameters     555
_refine_ls_number_restraints     464
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.35338(2) 0.62857(2) 0.59040(2) 0.03022(11) Uani 1 1 d . . . . .
Mo1 Mo 0.65168(3) 0.71733(3) 0.60052(4) 0.0499(2) Uani 1 1 d . . . . .
Mo2 Mo 0.88554(3) 0.69119(4) 0.74257(4) 0.0509(2) Uani 1 1 d . . . . .
Mo3 Mo 0.79330(3) 0.65410(3) 0.60042(5) 0.0528(2) Uani 1 1 d . . . . .
Si1 Si 0.7500 0.7500 0.7500 0.0258(7) Uani 1 4 d S T P . .
O2 O 0.3671(2) 0.6828(2) 0.4636(3) 0.0401(12) Uani 1 1 d . . . . .
O12 O 0.69912(19) 0.77219(19) 0.6938(2) 0.0282(9) Uani 1 1 d . . . . .
O16 O 0.83861(19) 0.65190(19) 0.8172(3) 0.0313(10) Uani 1 1 d . . . . .
O13 O 0.7244(2) 0.68946(19) 0.5727(3) 0.0330(10) Uani 1 1 d . . . . .
O15 O 0.7518(2) 0.61716(19) 0.6826(3) 0.0339(10) Uani 1 1 d . . . . .
O14 O 0.8327(2) 0.7133(2) 0.5453(3) 0.0357(11) Uani 1 1 d . . . . .
O18 O 0.9063(2) 0.7430(2) 0.6589(3) 0.0364(11) Uani 1 1 d . . . . .
O9 O 0.6075(2) 0.6471(2) 0.3427(3) 0.0385(11) Uani 1 1 d . . . . .
O1 O 0.4450(2) 0.6616(2) 0.5281(3) 0.0406(12) Uani 1 1 d . . . . .
O19 O 0.8614(2) 0.64024(19) 0.6596(3) 0.0353(11) Uani 1 1 d . . . . .
O3 O 0.37405(19) 0.7922(2) 0.2130(3) 0.0431(13) Uani 1 1 d . . . . .
O10 O 0.59751(19) 0.8383(2) 0.3589(3) 0.0397(12) Uani 1 1 d . . . . .
O4 O 0.4553(2) 0.8035(2) 0.1508(3) 0.0428(13) Uani 1 1 d . . . . .
O5 O 0.3655(2) 0.7201(2) 0.6528(4) 0.0526(15) Uani 1 1 d . . . . .
N1 N 0.6025(2) 0.7424(2) 0.3533(3) 0.0293(12) Uani 1 1 d . . . . .
O11 O 0.6121(2) 0.6859(2) 0.5303(3) 0.0484(14) Uani 1 1 d . . . . .
O17 O 0.9490(2) 0.6627(3) 0.7631(3) 0.0526(15) Uani 1 1 d . . . . .
O7 O 0.3769(3) 0.5527(2) 0.5002(4) 0.0610(18) Uani 1 1 d . . . . .
O20 O 0.7985(3) 0.6026(2) 0.5313(3) 0.0530(15) Uani 1 1 d . . . . .
O8 O 0.2618(2) 0.6334(3) 0.5281(4) 0.0608(17) Uani 1 1 d . . . . .
O6 O 0.4218(3) 0.5970(3) 0.6859(4) 0.0660(19) Uani 1 1 d . . . . .
C3 C 0.4255(3) 0.7353(3) 0.3402(4) 0.0302(9) Uani 1 1 d . U . . .
H3 H 0.3857 0.7341 0.3369 0.036 Uiso 1 1 calc R U . . .
C1 C 0.4197(3) 0.6838(3) 0.4701(4) 0.0321(10) Uani 1 1 d . U . . .
C8 C 0.4268(3) 0.7868(3) 0.2095(4) 0.0318(10) Uani 1 1 d . U . . .
C10 C 0.6939(3) 0.6952(3) 0.3558(4) 0.0284(9) Uani 1 1 d . U . . .
C7 C 0.5115(3) 0.7136(3) 0.4105(4) 0.0309(9) Uani 1 1 d . U . . .
H7 H 0.5304 0.6974 0.4550 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5416(3) 0.7392(3) 0.3497(4) 0.0308(8) Uani 1 1 d . U . . .
C4 C 0.4562(3) 0.7605(3) 0.2797(4) 0.0316(9) Uani 1 1 d . U . . .
C9 C 0.6319(3) 0.6913(3) 0.3508(4) 0.0302(9) Uani 1 1 d . U . . .
C5 C 0.5149(3) 0.7624(3) 0.2837(4) 0.0323(9) Uani 1 1 d . U . . .
H5 H 0.5360 0.7794 0.2419 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4529(3) 0.7118(3) 0.4059(4) 0.0315(9) Uani 1 1 d . U . . .
C13 C 0.6266(3) 0.7968(3) 0.3575(4) 0.0306(9) Uani 1 1 d . U . . .
N4 N 0.3742(4) 0.7849(4) 0.7501(6) 0.088(3) Uani 1 1 d . . . . .
N2 N 0.4291(3) 0.4901(4) 0.4369(6) 0.070(2) Uani 1 1 d . . . . .
C16 C 0.3863(4) 0.5019(4) 0.4794(6) 0.060(2) Uani 1 1 d . U . . .
C24 C 0.3926(5) 0.7592(5) 0.6851(8) 0.082(3) Uani 1 1 d . U . . .
C18 C 0.4424(4) 0.4332(4) 0.4069(6) 0.067(2) Uani 1 1 d . U . . .
H18A H 0.4270 0.4050 0.4438 0.100 Uiso 1 1 calc R U . . .
H18B H 0.4833 0.4287 0.4034 0.100 Uiso 1 1 calc R U . . .
H18C H 0.4257 0.4281 0.3536 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4655(4) 0.5389(4) 0.4062(6) 0.065(2) Uani 1 1 d . U . . .
H19A H 0.4530 0.5496 0.3523 0.097 Uiso 1 1 calc R U . . .
H19B H 0.5049 0.5270 0.4043 0.097 Uiso 1 1 calc R U . . .
H19C H 0.4617 0.5711 0.4425 0.097 Uiso 1 1 calc R U . . .
N3 N 0.4887(4) 0.5921(5) 0.7743(6) 0.095(3) Uani 1 1 d . U . . .
C17 C 0.3495(4) 0.4540(4) 0.5052(6) 0.067(2) Uani 1 1 d . U . . .
H17A H 0.3337 0.4354 0.4578 0.101 Uiso 1 1 calc R U . . .
H17B H 0.3189 0.4684 0.5388 0.101 Uiso 1 1 calc R U . . .
H17C H 0.3719 0.4269 0.5360 0.101 Uiso 1 1 calc R U . . .
C31 C 0.5094(5) 0.6496(6) 0.7460(7) 0.086(2) Uani 1 1 d . U . . .
H31A H 0.4857 0.6627 0.7016 0.129 Uiso 1 1 calc R U . . .
H31B H 0.5485 0.6466 0.7278 0.129 Uiso 1 1 calc R U . . .
H31C H 0.5072 0.6765 0.7905 0.129 Uiso 1 1 calc R U . . .
C26 C 0.4007(6) 0.8327(5) 0.7908(9) 0.101(3) Uani 1 1 d . U . . .
H26A H 0.4396 0.8367 0.7721 0.151 Uiso 1 1 calc R U . . .
H26B H 0.4005 0.8262 0.8489 0.151 Uiso 1 1 calc R U . . .
H26C H 0.3797 0.8672 0.7786 0.151 Uiso 1 1 calc R U . . .
C25 C 0.4477(5) 0.7783(5) 0.6508(8) 0.092(3) Uani 1 1 d . U . . .
H25A H 0.4575 0.7547 0.6046 0.139 Uiso 1 1 calc R U . . .
H25B H 0.4771 0.7750 0.6918 0.139 Uiso 1 1 calc R U . . .
H25C H 0.4446 0.8176 0.6336 0.139 Uiso 1 1 calc R U . . .
C29 C 0.4286(5) 0.5118(6) 0.7642(8) 0.094(3) Uani 1 1 d . U . . .
H29A H 0.4619 0.4891 0.7765 0.142 Uiso 1 1 calc R U . . .
H29B H 0.4075 0.4941 0.7205 0.142 Uiso 1 1 calc R U . . .
H29C H 0.4047 0.5144 0.8119 0.142 Uiso 1 1 calc R U . . .
C28 C 0.4472(5) 0.5716(6) 0.7383(7) 0.089(3) Uani 1 1 d . U . . .
C27 C 0.3173(5) 0.7725(6) 0.7779(9) 0.098(3) Uani 1 1 d . U . . .
H27A H 0.2904 0.7804 0.7347 0.147 Uiso 1 1 calc R U . . .
H27B H 0.3085 0.7960 0.8245 0.147 Uiso 1 1 calc R U . . .
H27C H 0.3148 0.7327 0.7930 0.147 Uiso 1 1 calc R U . . .
C30 C 0.5224(5) 0.5630(6) 0.8379(8) 0.096(3) Uani 1 1 d . U . . .
H30A H 0.4992 0.5340 0.8636 0.144 Uiso 1 1 calc R U . . .
H30B H 0.5343 0.5905 0.8783 0.144 Uiso 1 1 calc R U . . .
H30C H 0.5556 0.5455 0.8136 0.144 Uiso 1 1 calc R U . . .
C22 C 0.2175(11) 0.6414(9) 0.4968(18) 0.202(6) Uani 1 1 d . U . . .
N5 N 0.1972(8) 0.6129(11) 0.4440(14) 0.224(10) Uani 1 1 d . . . . .
C23 C 0.1859(10) 0.6972(8) 0.4950(16) 0.207(6) Uani 1 1 d . U . . .
H23A H 0.1899 0.7161 0.5470 0.311 Uiso 1 1 calc R U . . .
H23B H 0.1459 0.6902 0.4844 0.311 Uiso 1 1 calc R U . . .
H23C H 0.2014 0.7211 0.4526 0.311 Uiso 1 1 calc R U . . .
C21 C 0.1516(10) 0.6207(9) 0.3832(16) 0.209(7) Uani 1 1 d . U . . .
H21A H 0.1185 0.5986 0.3990 0.313 Uiso 1 1 calc R U . . .
H21B H 0.1649 0.6079 0.3306 0.313 Uiso 1 1 calc R U . . .
H21C H 0.1414 0.6606 0.3802 0.313 Uiso 1 1 calc R U . . .
C20 C 0.2238(10) 0.5499(9) 0.4451(16) 0.207(6) Uani 1 1 d . U . . .
H20A H 0.2538 0.5473 0.4048 0.311 Uiso 1 1 calc R U . . .
H20B H 0.1943 0.5224 0.4328 0.311 Uiso 1 1 calc R U . . .
H20C H 0.2394 0.5420 0.4983 0.311 Uiso 1 1 calc R U . . .
C12 C 0.6890(3) 0.7987(3) 0.3571(4) 0.0286(9) Uani 1 1 d . U . . .
C11 C 0.7201(3) 0.7484(3) 0.3573(4) 0.0274(9) Uani 1 1 d . U . . .
C15 C 0.7257(3) 0.6470(3) 0.3562(4) 0.0304(10) Uani 1 1 d . U . . .
H15 H 0.7077 0.6113 0.3553 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7158(3) 0.8500(3) 0.3580(4) 0.0294(10) Uani 1 1 d . U . . .
H14 H 0.6942 0.8836 0.3599 0.035 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 O6 2.395(6) . ?
Ce1 O7 2.413(6) . ?
Ce1 O8 2.414(6) . ?
Ce1 O5 2.428(6) . ?
Ce1 O2 2.497(5) . ?
Ce1 O3 2.509(5) 4_465 ?
Ce1 O4 2.529(5) 4_465 ?
Ce1 O1 2.538(5) . ?
Ce1 C8 2.859(6) 4_465 ?
Ce1 C1 2.868(6) . ?
Mo1 O11 1.678(5) . ?
Mo1 O13 1.907(5) . ?
Mo1 O16 1.910(5) 6_577 ?
Mo1 O14 1.923(5) 3_665 ?
Mo1 O18 1.932(5) 3_665 ?
Mo1 O12 2.321(4) . ?
Mo2 O17 1.688(5) . ?
Mo2 O15 1.907(5) 8_757 ?
Mo2 O16 1.914(5) . ?
Mo2 O18 1.925(5) . ?
Mo2 O19 1.926(5) . ?
Mo2 O12 2.338(4) 3_665 ?
Mo3 O20 1.686(5) . ?
Mo3 O13 1.899(5) . ?
Mo3 O15 1.902(5) . ?
Mo3 O19 1.923(5) . ?
Mo3 O14 1.924(5) . ?
Mo3 O12 2.350(4) 3_665 ?
Si1 O12 1.618(4) 6_577 ?
Si1 O12 1.618(4) 8_757 ?
Si1 O12 1.618(4) 3_665 ?
Si1 O12 1.618(4) . ?
O2 C1 1.254(8) . ?
O12 Mo2 2.338(4) 3_665 ?
O12 Mo3 2.350(4) 3_665 ?
O16 Mo1 1.910(5) 8_757 ?
O15 Mo2 1.907(5) 6_577 ?
O14 Mo1 1.923(5) 3_665 ?
O18 Mo1 1.932(5) 3_665 ?
O9 C9 1.209(8) . ?
O1 C1 1.256(8) . ?
O3 C8 1.262(8) . ?
O3 Ce1 2.509(5) 2_654 ?
O10 C13 1.206(8) . ?
O4 C8 1.254(8) . ?
O4 Ce1 2.529(5) 2_654 ?
O5 C24 1.253(12) . ?
N1 C9 1.402(9) . ?
N1 C13 1.415(9) . ?
N1 C6 1.450(8) . ?
O7 C16 1.276(10) . ?
O8 C22 1.19(2) . ?
O6 C28 1.221(13) . ?
C3 C4 1.379(9) . ?
C3 C2 1.390(9) . ?
C3 H3 0.9500 . ?
C1 C2 1.488(9) . ?
C8 C4 1.501(9) . ?
C8 Ce1 2.859(6) 2_654 ?
C10 C15 1.373(9) . ?
C10 C11 1.410(9) . ?
C10 C9 1.479(9) . ?
C7 C6 1.383(9) . ?
C7 C2 1.395(9) . ?
C7 H7 0.9500 . ?
C6 C5 1.385(9) . ?
C4 C5 1.397(9) . ?
C5 H5 0.9500 . ?
C13 C12 1.485(9) . ?
N4 C24 1.318(14) . ?
N4 C27 1.460(14) . ?
N4 C26 1.466(13) . ?
N2 C16 1.272(12) . ?
N2 C18 1.477(12) . ?
N2 C19 1.532(13) . ?
C16 C17 1.498(13) . ?
C24 C25 1.500(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 C28 1.253(16) . ?
N3 C30 1.497(15) . ?
N3 C31 1.529(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C29 C28 1.551(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 N5 1.21(3) . ?
C22 C23 1.53(2) . ?
N5 C21 1.50(2) . ?
N5 C20 1.62(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 C14 1.375(9) . ?
C12 C11 1.405(9) . ?
C11 C11 1.424(12) 3_665 ?
C15 C14 1.392(9) 3_665 ?
C15 H15 0.9500 . ?
C14 C15 1.392(9) 3_665 ?
C14 H14 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
O6 Ce1 O7 91.3(3) . . ?
O6 Ce1 O8 155.8(2) . . ?
O7 Ce1 O8 88.6(2) . . ?
O6 Ce1 O5 85.2(2) . . ?
O7 Ce1 O5 155.4(2) . . ?
O8 Ce1 O5 104.4(2) . . ?
O6 Ce1 O2 129.44(18) . . ?
O7 Ce1 O2 80.11(19) . . ?
O8 Ce1 O2 74.29(18) . . ?
O5 Ce1 O2 83.39(19) . . ?
O6 Ce1 O3 81.1(2) . 4_465 ?
O7 Ce1 O3 128.53(17) . 4_465 ?
O8 Ce1 O3 80.1(2) . 4_465 ?
O5 Ce1 O3 75.03(18) . 4_465 ?
O2 Ce1 O3 141.08(17) . 4_465 ?
O6 Ce1 O4 78.8(2) . 4_465 ?
O7 Ce1 O4 76.54(17) . 4_465 ?
O8 Ce1 O4 77.7(2) . 4_465 ?
O5 Ce1 O4 126.22(18) . 4_465 ?
O2 Ce1 O4 143.67(18) . 4_465 ?
O3 Ce1 O4 52.00(15) 4_465 4_465 ?
O6 Ce1 O1 77.65(18) . . ?
O7 Ce1 O1 77.2(2) . . ?
O8 Ce1 O1 125.68(18) . . ?
O5 Ce1 O1 78.28(19) . . ?
O2 Ce1 O1 51.81(15) . . ?
O3 Ce1 O1 146.99(18) 4_465 . ?
O4 Ce1 O1 144.00(17) 4_465 . ?
O6 Ce1 C8 76.7(2) . 4_465 ?
O7 Ce1 C8 102.50(19) . 4_465 ?
O8 Ce1 C8 79.7(2) . 4_465 ?
O5 Ce1 C8 100.37(19) . 4_465 ?
O2 Ce1 C8 153.86(18) . 4_465 ?
O3 Ce1 C8 26.16(16) 4_465 4_465 ?
O4 Ce1 C8 26.00(16) 4_465 4_465 ?
O1 Ce1 C8 154.33(18) . 4_465 ?
O6 Ce1 C1 103.6(2) . . ?
O7 Ce1 C1 77.3(2) . . ?
O8 Ce1 C1 99.95(19) . . ?
O5 Ce1 C1 79.9(2) . . ?
O2 Ce1 C1 25.86(17) . . ?
O3 Ce1 C1 154.05(18) 4_465 . ?
O4 Ce1 C1 153.74(18) 4_465 . ?
O1 Ce1 C1 25.95(16) . . ?
C8 Ce1 C1 179.6(2) 4_465 . ?
O11 Mo1 O13 100.6(2) . . ?
O11 Mo1 O16 101.1(2) . 6_577 ?
O13 Mo1 O16 86.01(19) . 6_577 ?
O11 Mo1 O14 99.0(2) . 3_665 ?
O13 Mo1 O14 90.3(2) . 3_665 ?
O16 Mo1 O14 159.91(19) 6_577 3_665 ?
O11 Mo1 O18 99.7(2) . 3_665 ?
O13 Mo1 O18 159.65(19) . 3_665 ?
O16 Mo1 O18 88.8(2) 6_577 3_665 ?
O14 Mo1 O18 87.8(2) 3_665 3_665 ?
O11 Mo1 O12 171.9(2) . . ?
O13 Mo1 O12 85.30(18) . . ?
O16 Mo1 O12 84.78(17) 6_577 . ?
O14 Mo1 O12 75.23(17) 3_665 . ?
O18 Mo1 O12 74.62(18) 3_665 . ?
O17 Mo2 O15 101.6(3) . 8_757 ?
O17 Mo2 O16 101.2(2) . . ?
O15 Mo2 O16 85.6(2) 8_757 . ?
O17 Mo2 O18 100.0(2) . . ?
O15 Mo2 O18 89.9(2) 8_757 . ?
O16 Mo2 O18 158.8(2) . . ?
O17 Mo2 O19 99.2(3) . . ?
O15 Mo2 O19 159.2(2) 8_757 . ?
O16 Mo2 O19 89.2(2) . . ?
O18 Mo2 O19 87.6(2) . . ?
O17 Mo2 O12 171.3(2) . 3_665 ?
O15 Mo2 O12 85.25(18) 8_757 3_665 ?
O16 Mo2 O12 84.63(17) . 3_665 ?
O18 Mo2 O12 74.35(18) . 3_665 ?
O19 Mo2 O12 74.19(17) . 3_665 ?
O20 Mo3 O13 102.6(3) . . ?
O20 Mo3 O15 101.2(2) . . ?
O13 Mo3 O15 86.1(2) . . ?
O20 Mo3 O19 99.5(3) . . ?
O13 Mo3 O19 157.91(19) . . ?
O15 Mo3 O19 89.3(2) . . ?
O20 Mo3 O14 99.8(2) . . ?
O13 Mo3 O14 88.8(2) . . ?
O15 Mo3 O14 158.98(19) . . ?
O19 Mo3 O14 87.8(2) . . ?
O20 Mo3 O12 171.3(2) . 3_665 ?
O13 Mo3 O12 84.11(17) . 3_665 ?
O15 Mo3 O12 84.67(17) . 3_665 ?
O19 Mo3 O12 73.95(17) . 3_665 ?
O14 Mo3 O12 74.51(17) . 3_665 ?
O12 Si1 O12 109.2(3) 6_577 8_757 ?
O12 Si1 O12 109.59(15) 6_577 3_665 ?
O12 Si1 O12 109.59(15) 8_757 3_665 ?
O12 Si1 O12 109.59(15) 6_577 . ?
O12 Si1 O12 109.59(15) 8_757 . ?
O12 Si1 O12 109.2(3) 3_665 . ?
C1 O2 Ce1 93.8(4) . . ?
Si1 O12 Mo1 124.6(2) . . ?
Si1 O12 Mo2 124.3(2) . 3_665 ?
Mo1 O12 Mo2 91.38(16) . 3_665 ?
Si1 O12 Mo3 124.7(2) . 3_665 ?
Mo1 O12 Mo3 90.72(15) . 3_665 ?
Mo2 O12 Mo3 91.07(16) 3_665 3_665 ?
Mo1 O16 Mo2 150.9(3) 8_757 . ?
Mo3 O13 Mo1 151.2(3) . . ?
Mo3 O15 Mo2 151.4(3) . 6_577 ?
Mo1 O14 Mo3 119.5(2) 3_665 . ?
Mo2 O18 Mo1 119.6(2) . 3_665 ?
C1 O1 Ce1 91.9(4) . . ?
Mo3 O19 Mo2 120.8(2) . . ?
C8 O3 Ce1 92.6(4) . 2_654 ?
C8 O4 Ce1 91.9(4) . 2_654 ?
C24 O5 Ce1 155.5(7) . . ?
C9 N1 C13 126.2(5) . . ?
C9 N1 C6 116.7(5) . . ?
C13 N1 C6 117.1(5) . . ?
C16 O7 Ce1 156.5(6) . . ?
C22 O8 Ce1 173.6(13) . . ?
C28 O6 Ce1 165.0(8) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O2 C1 O1 122.5(6) . . ?
O2 C1 C2 118.3(6) . . ?
O1 C1 C2 119.2(6) . . ?
O2 C1 Ce1 60.3(3) . . ?
O1 C1 Ce1 62.2(3) . . ?
C2 C1 Ce1 178.3(5) . . ?
O4 C8 O3 122.8(6) . . ?
O4 C8 C4 119.3(6) . . ?
O3 C8 C4 118.0(6) . . ?
O4 C8 Ce1 62.1(3) . 2_654 ?
O3 C8 Ce1 61.2(3) . 2_654 ?
C4 C8 Ce1 170.8(5) . 2_654 ?
C15 C10 C11 120.4(6) . . ?
C15 C10 C9 119.8(6) . . ?
C11 C10 C9 119.8(6) . . ?
C6 C7 C2 119.4(6) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 N1 120.7(6) . . ?
C5 C6 N1 118.1(6) . . ?
C3 C4 C5 120.5(6) . . ?
C3 C4 C8 120.3(6) . . ?
C5 C4 C8 119.2(6) . . ?
O9 C9 N1 121.2(6) . . ?
O9 C9 C10 122.6(6) . . ?
N1 C9 C10 116.2(6) . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C3 C2 C7 119.8(6) . . ?
C3 C2 C1 119.9(6) . . ?
C7 C2 C1 120.2(6) . . ?
O10 C13 N1 121.1(6) . . ?
O10 C13 C12 123.2(6) . . ?
N1 C13 C12 115.6(6) . . ?
C24 N4 C27 118.3(10) . . ?
C24 N4 C26 126.7(10) . . ?
C27 N4 C26 114.1(9) . . ?
C16 N2 C18 124.2(9) . . ?
C16 N2 C19 118.1(8) . . ?
C18 N2 C19 117.3(8) . . ?
N2 C16 O7 120.0(9) . . ?
N2 C16 C17 117.4(9) . . ?
O7 C16 C17 122.6(8) . . ?
O5 C24 N4 121.7(10) . . ?
O5 C24 C25 120.7(10) . . ?
N4 C24 C25 117.6(10) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C28 N3 C30 125.6(13) . . ?
C28 N3 C31 116.9(11) . . ?
C30 N3 C31 117.3(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C28 N3 122.8(14) . . ?
O6 C28 C29 120.7(12) . . ?
N3 C28 C29 116.5(12) . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C22 N5 126(2) . . ?
O8 C22 C23 126(2) . . ?
N5 C22 C23 106(2) . . ?
C22 N5 C21 135(3) . . ?
C22 N5 C20 110.7(19) . . ?
C21 N5 C20 113.8(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C12 C11 120.7(6) . . ?
C14 C12 C13 119.3(6) . . ?
C11 C12 C13 119.9(6) . . ?
C12 C11 C10 122.1(6) . . ?
C12 C11 C11 118.6(8) . 3_665 ?
C10 C11 C11 119.2(7) . 3_665 ?
C10 C15 C14 120.4(6) . 3_665 ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 3_665 . ?
C12 C14 C15 120.5(6) . 3_665 ?
C12 C14 H14 119.7 . . ?
C15 C14 H14 119.7 3_665 . ?

_refine_diff_density_max         1.345
_refine_diff_density_min         -2.180
_refine_diff_density_rms         0.147




