#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:01:53 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575200
loop_
_publ_author_name
'Combourieu, Adrien'
'Christodoulou, Stella'
'Maron, Laurent'
'Assendjee, Eachann'
'Casaretto, Nicolas'
'Phung, Bich Tuyen'
'Banyasz, Akos'
'Maury, Olivier'
'Gregson, Matthew'
'Wooles, Ashley J.'
'Liddle, Stephen T.'
'Tard, Cédric'
'Nocton, Grégory'
'Danoun, Grégory'
_publ_section_title
;
 Visible light activation of C-Cl and C-F bonds in persistent organic
 pollutants using cerium(iii) triamidoamine complex.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15510
_journal_page_last               15517
_journal_paper_doi               10.1039/d5sc03626g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C33 H75 Ce N4 Si3'
_chemical_formula_sum            'C33 H75 Ce N4 Si3'
_chemical_formula_weight         752.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2025-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.907(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4990(8)
_cell_length_b                   22.531(2)
_cell_length_c                   19.0088(17)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      2.327
_cell_volume                     4066.0(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         2.144
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0836 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8928.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         11885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8491
_reflns_number_total             11885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03626g3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1575197--1575202.cif.'
_cod_database_code               1575200
_shelx_shelxl_version_number     2018/3
_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.
;
_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 Ternary CH refined with riding coordinates:
 C28(H28), C22(H22), C16(H16), C10(H10), C25(H25), C7(H7), C31(H31), C19(H19),
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C30(H30A,H30B,
 H30C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C32(H32A,
 H32B,H32C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C33(H33A,H33B,H33C),
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C),
  C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.69410(2) 0.28502(2) 0.43713(2) 0.01777(4) Uani 1 1 d . . . . .
Si3 Si 0.71107(7) 0.12546(3) 0.44238(3) 0.01735(14) Uani 1 1 d . . . . .
Si2 Si 0.70541(7) 0.36810(3) 0.27613(4) 0.02027(15) Uani 1 1 d . . . . .
Si1 Si 0.74056(7) 0.37019(3) 0.59768(4) 0.02179(16) Uani 1 1 d . . . . .
N4 N 0.42756(19) 0.28687(8) 0.44009(10) 0.0174(4) Uani 1 1 d . . . . .
N3 N 0.60503(19) 0.18705(8) 0.44342(10) 0.0187(4) Uani 1 1 d . . . . .
N1 N 0.6249(2) 0.33971(9) 0.53589(11) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.60087(19) 0.33349(9) 0.33586(10) 0.0204(4) Uani 1 1 d . . . . .
C28 C 0.8974(2) 0.15672(10) 0.44272(13) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.896679 0.187222 0.404495 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6855(3) 0.45220(11) 0.27348(13) 0.0267(6) Uani 1 1 d . . . . .
H22 H 0.764190 0.467978 0.245227 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6694(3) 0.34106(11) 0.18252(13) 0.0261(6) Uani 1 1 d . . . . .
H16 H 0.569616 0.352500 0.170744 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9228(3) 0.36163(12) 0.56009(13) 0.0265(6) Uani 1 1 d . . . . .
H10 H 0.928369 0.320016 0.542111 0.032 Uiso 1 1 calc R U . . .
C25 C 0.6875(3) 0.07878(11) 0.35972(13) 0.0270(6) Uani 1 1 d . . . . .
H25 H 0.764077 0.048304 0.360947 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6970(3) 0.45048(11) 0.61636(15) 0.0325(7) Uani 1 1 d . . . . .
H7 H 0.604649 0.449558 0.640139 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6786(3) 0.07403(11) 0.51980(13) 0.0256(6) Uani 1 1 d . . . . .
H31 H 0.579932 0.059294 0.512200 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4525(2) 0.17776(11) 0.44613(14) 0.0243(6) Uani 1 1 d . . . . .
H5A H 0.433351 0.143005 0.476206 0.029 Uiso 1 1 calc R U . . .
H5B H 0.413585 0.169381 0.398198 0.029 Uiso 1 1 calc R U . . .
C29 C 0.9401(3) 0.19022(12) 0.51061(14) 0.0316(7) Uani 1 1 d . . . . .
H29A H 0.860081 0.213741 0.526170 0.047 Uiso 1 1 calc R U . . .
H29B H 1.019417 0.216624 0.501556 0.047 Uiso 1 1 calc R U . . .
H29C H 0.967873 0.161647 0.547378 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3812(2) 0.23208(10) 0.47538(14) 0.0230(6) Uani 1 1 d . . . . .
H6A H 0.277843 0.227913 0.468858 0.028 Uiso 1 1 calc R U . . .
H6B H 0.403553 0.235058 0.526504 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8917(3) 0.35027(12) 0.30927(14) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.893667 0.360426 0.360509 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3890(2) 0.34042(11) 0.47975(14) 0.0262(6) Uani 1 1 d . . . . .
H2A H 0.287664 0.338651 0.490166 0.031 Uiso 1 1 calc R U . . .
H2B H 0.404288 0.375942 0.450321 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5470(3) 0.47275(12) 0.23683(15) 0.0376(7) Uani 1 1 d . . . . .
H23A H 0.541090 0.456842 0.188839 0.056 Uiso 1 1 calc R U . . .
H23B H 0.544779 0.516209 0.235086 0.056 Uiso 1 1 calc R U . . .
H23C H 0.467088 0.458272 0.263231 0.056 Uiso 1 1 calc R U . . .
C12 C 1.0462(3) 0.36919(13) 0.61318(15) 0.0385(7) Uani 1 1 d . . . . .
H12A H 1.045107 0.409494 0.632526 0.058 Uiso 1 1 calc R U . . .
H12B H 1.134994 0.362523 0.589603 0.058 Uiso 1 1 calc R U . . .
H12C H 1.037405 0.340376 0.651409 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4476(2) 0.33731(12) 0.32469(14) 0.0286(6) Uani 1 1 d . . . . .
H3A H 0.423234 0.332678 0.273946 0.034 Uiso 1 1 calc R U . . .
H3B H 0.414566 0.376856 0.339734 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3741(2) 0.28939(11) 0.36617(13) 0.0249(6) Uani 1 1 d . . . . .
H4A H 0.271620 0.297397 0.365251 0.030 Uiso 1 1 calc R U . . .
H4B H 0.388961 0.250425 0.343514 0.030 Uiso 1 1 calc R U . . .
C30 C 1.0148(3) 0.11292(12) 0.42481(15) 0.0328(7) Uani 1 1 d . . . . .
H30A H 1.027026 0.083928 0.462956 0.049 Uiso 1 1 calc R U . . .
H30B H 1.103069 0.134663 0.419175 0.049 Uiso 1 1 calc R U . . .
H30C H 0.989222 0.092231 0.380875 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7482(3) 0.26272(12) 0.67546(15) 0.0397(7) Uani 1 1 d . . . . .
H15A H 0.666846 0.249515 0.646498 0.060 Uiso 1 1 calc R U . . .
H15B H 0.747498 0.242917 0.721352 0.060 Uiso 1 1 calc R U . . .
H15C H 0.835171 0.252660 0.651837 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7405(3) 0.32962(12) 0.68587(14) 0.0330(7) Uani 1 1 d . . . . .
H13 H 0.828140 0.341716 0.712757 0.040 Uiso 1 1 calc R U . . .
C1 C 0.4744(3) 0.34634(12) 0.54807(14) 0.0310(6) Uani 1 1 d . . . . .
H1A H 0.456910 0.385728 0.569156 0.037 Uiso 1 1 calc R U . . .
H1B H 0.444452 0.315606 0.581646 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7017(3) 0.47958(12) 0.34690(15) 0.0423(8) Uani 1 1 d . . . . .
H24A H 0.628796 0.463689 0.376959 0.064 Uiso 1 1 calc R U . . .
H24B H 0.691709 0.522788 0.343456 0.064 Uiso 1 1 calc R U . . .
H24C H 0.794893 0.469827 0.367341 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7069(3) 0.11688(13) 0.29361(14) 0.0452(8) Uani 1 1 d . . . . .
H27A H 0.634537 0.147869 0.291169 0.068 Uiso 1 1 calc R U . . .
H27B H 0.698204 0.091722 0.251634 0.068 Uiso 1 1 calc R U . . .
H27C H 0.800404 0.135317 0.295907 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7713(3) 0.01810(12) 0.52248(16) 0.0435(8) Uani 1 1 d . . . . .
H32A H 0.766743 -0.001585 0.476487 0.065 Uiso 1 1 calc R U . . .
H32B H 0.737254 -0.009068 0.558412 0.065 Uiso 1 1 calc R U . . .
H32C H 0.868931 0.029302 0.534248 0.065 Uiso 1 1 calc R U . . .
C26 C 0.5470(3) 0.04539(13) 0.35445(16) 0.0450(8) Uani 1 1 d . . . . .
H26A H 0.537601 0.020270 0.396122 0.068 Uiso 1 1 calc R U . . .
H26B H 0.544269 0.020541 0.312110 0.068 Uiso 1 1 calc R U . . .
H26C H 0.469295 0.073993 0.351750 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7576(3) 0.37175(14) 0.12738(14) 0.0437(8) Uani 1 1 d . . . . .
H18A H 0.747706 0.414878 0.131789 0.066 Uiso 1 1 calc R U . . .
H18B H 0.724878 0.359317 0.080214 0.066 Uiso 1 1 calc R U . . .
H18C H 0.856800 0.360739 0.134789 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6808(3) 0.10506(13) 0.59139(14) 0.0420(8) Uani 1 1 d . . . . .
H33A H 0.777385 0.117151 0.604204 0.063 Uiso 1 1 calc R U . . .
H33B H 0.646439 0.077724 0.627062 0.063 Uiso 1 1 calc R U . . .
H33C H 0.620004 0.140187 0.588779 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6715(4) 0.48826(14) 0.55020(19) 0.0656(11) Uani 1 1 d . . . . .
H8A H 0.761813 0.497313 0.529210 0.098 Uiso 1 1 calc R U . . .
H8B H 0.624609 0.525333 0.562833 0.098 Uiso 1 1 calc R U . . .
H8C H 0.611606 0.466314 0.516225 0.098 Uiso 1 1 calc R U . . .
C11 C 0.9484(3) 0.40220(16) 0.49727(15) 0.0494(9) Uani 1 1 d . . . . .
H11A H 0.864446 0.402573 0.465882 0.074 Uiso 1 1 calc R U . . .
H11B H 1.029037 0.387441 0.471581 0.074 Uiso 1 1 calc R U . . .
H11C H 0.968119 0.442561 0.514086 0.074 Uiso 1 1 calc R U . . .
C21 C 1.0086(3) 0.38654(13) 0.27861(19) 0.0537(10) Uani 1 1 d . . . . .
H21A H 1.099028 0.374771 0.300700 0.080 Uiso 1 1 calc R U . . .
H21B H 0.991917 0.428763 0.287487 0.080 Uiso 1 1 calc R U . . .
H21C H 1.010680 0.379602 0.227760 0.080 Uiso 1 1 calc R U . . .
C20 C 0.9306(3) 0.28478(12) 0.30627(19) 0.0486(9) Uani 1 1 d . . . . .
H20A H 0.957841 0.274612 0.258467 0.073 Uiso 1 1 calc R U . . .
H20B H 0.849480 0.260685 0.319005 0.073 Uiso 1 1 calc R U . . .
H20C H 1.009709 0.276910 0.339388 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6744(4) 0.27385(13) 0.17451(17) 0.0608(11) Uani 1 1 d . . . . .
H17A H 0.772278 0.260290 0.179592 0.091 Uiso 1 1 calc R U . . .
H17B H 0.635942 0.262697 0.127896 0.091 Uiso 1 1 calc R U . . .
H17C H 0.618384 0.255317 0.210877 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7997(3) 0.48139(14) 0.66856(19) 0.0613(11) Uani 1 1 d . . . . .
H9A H 0.809315 0.457729 0.711713 0.092 Uiso 1 1 calc R U . . .
H9B H 0.763541 0.520866 0.679890 0.092 Uiso 1 1 calc R U . . .
H9C H 0.891956 0.485316 0.647399 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6156(4) 0.34588(14) 0.73126(16) 0.0537(9) Uani 1 1 d . . . . .
H14A H 0.617494 0.388555 0.741233 0.081 Uiso 1 1 calc R U . . .
H14B H 0.622181 0.323715 0.775603 0.081 Uiso 1 1 calc R U . . .
H14C H 0.527290 0.335765 0.705924 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 69.84(6) . . ?
N1 Ce1 N4 70.64(6) . . ?
N1 Ce1 N3 109.72(7) . . ?
N1 Ce1 N2 107.50(7) . . ?
N2 Ce1 N4 70.28(6) . . ?
N2 Ce1 N3 110.33(7) . . ?
N3 Si3 C28 104.29(10) . . ?
N3 Si3 C25 113.87(11) . . ?
N3 Si3 C31 111.88(10) . . ?
C28 Si3 C31 113.36(11) . . ?
C25 Si3 C28 106.96(11) . . ?
C25 Si3 C31 106.54(12) . . ?
N2 Si2 C22 114.17(11) . . ?
N2 Si2 C16 112.50(11) . . ?
N2 Si2 C19 103.70(11) . . ?
C16 Si2 C22 106.23(11) . . ?
C16 Si2 C19 112.28(12) . . ?
C19 Si2 C22 108.02(12) . . ?
N1 Si1 C10 105.70(10) . . ?
N1 Si1 C7 111.73(11) . . ?
N1 Si1 C13 112.87(12) . . ?
C10 Si1 C13 107.92(12) . . ?
C7 Si1 C10 112.00(12) . . ?
C7 Si1 C13 106.65(12) . . ?
C6 N4 Ce1 108.00(13) . . ?
C2 N4 Ce1 106.85(13) . . ?
C2 N4 C6 111.60(19) . . ?
C2 N4 C4 111.77(18) . . ?
C4 N4 Ce1 106.91(13) . . ?
C4 N4 C6 111.42(18) . . ?
Si3 N3 Ce1 122.85(10) . . ?
C5 N3 Ce1 119.33(14) . . ?
C5 N3 Si3 117.79(15) . . ?
Si1 N1 Ce1 124.23(10) . . ?
C1 N1 Ce1 118.64(15) . . ?
C1 N1 Si1 117.07(16) . . ?
Si2 N2 Ce1 122.62(10) . . ?
C3 N2 Ce1 119.27(15) . . ?
C3 N2 Si2 118.03(15) . . ?
Si3 C28 H28 105.5 . . ?
C29 C28 Si3 113.79(17) . . ?
C29 C28 H28 105.5 . . ?
C30 C28 Si3 116.31(17) . . ?
C30 C28 H28 105.5 . . ?
C30 C28 C29 109.2(2) . . ?
Si2 C22 H22 107.0 . . ?
C23 C22 Si2 113.19(18) . . ?
C23 C22 H22 107.0 . . ?
C24 C22 Si2 111.75(18) . . ?
C24 C22 H22 107.0 . . ?
C24 C22 C23 110.5(2) . . ?
Si2 C16 H16 105.5 . . ?
C18 C16 Si2 114.26(18) . . ?
C18 C16 H16 105.5 . . ?
C17 C16 Si2 114.02(18) . . ?
C17 C16 H16 105.5 . . ?
C17 C16 C18 111.2(2) . . ?
Si1 C10 H10 106.4 . . ?
C12 C10 Si1 115.27(18) . . ?
C12 C10 H10 106.4 . . ?
C11 C10 Si1 113.73(18) . . ?
C11 C10 H10 106.4 . . ?
C11 C10 C12 108.1(2) . . ?
Si3 C25 H25 107.2 . . ?
C27 C25 Si3 110.68(18) . . ?
C27 C25 H25 107.2 . . ?
C26 C25 Si3 113.87(19) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 110.4(2) . . ?
Si1 C7 H7 105.4 . . ?
C8 C7 Si1 114.0(2) . . ?
C8 C7 H7 105.4 . . ?
C8 C7 C9 111.0(3) . . ?
C9 C7 Si1 114.6(2) . . ?
C9 C7 H7 105.4 . . ?
Si3 C31 H31 105.4 . . ?
C32 C31 Si3 114.62(18) . . ?
C32 C31 H31 105.4 . . ?
C33 C31 Si3 114.29(18) . . ?
C33 C31 H31 105.4 . . ?
C33 C31 C32 110.7(2) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 C6 110.63(19) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C6 C5 111.38(19) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
Si2 C19 H19 105.2 . . ?
C21 C19 Si2 116.47(19) . . ?
C21 C19 H19 105.2 . . ?
C21 C19 C20 109.1(2) . . ?
C20 C19 Si2 114.65(18) . . ?
C20 C19 H19 105.2 . . ?
N4 C2 H2A 109.2 . . ?
N4 C2 H2B 109.2 . . ?
N4 C2 C1 112.0(2) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.72(19) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N4 C4 C3 111.79(19) . . ?
N4 C4 H4A 109.3 . . ?
N4 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
Si1 C13 H13 107.1 . . ?
C15 C13 Si1 111.01(18) . . ?
C15 C13 H13 107.1 . . ?
C15 C13 C14 110.5(2) . . ?
C14 C13 Si1 113.7(2) . . ?
C14 C13 H13 107.1 . . ?
N1 C1 C2 110.7(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 2.5347(18) . ?
Ce1 N3 2.3684(19) . ?
Ce1 N1 2.357(2) . ?
Ce1 N2 2.3599(19) . ?
Si3 N3 1.715(2) . ?
Si3 C28 1.905(2) . ?
Si3 C25 1.898(2) . ?
Si3 C31 1.906(2) . ?
Si2 N2 1.720(2) . ?
Si2 C22 1.905(2) . ?
Si2 C16 1.901(3) . ?
Si2 C19 1.901(2) . ?
Si1 N1 1.724(2) . ?
Si1 C10 1.905(3) . ?
Si1 C7 1.892(3) . ?
Si1 C13 1.909(3) . ?
N4 C6 1.479(3) . ?
N4 C2 1.475(3) . ?
N4 C4 1.479(3) . ?
N3 C5 1.466(3) . ?
N1 C1 1.463(3) . ?
N2 C3 1.467(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.538(3) . ?
C28 C30 1.536(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.539(3) . ?
C22 C24 1.529(4) . ?
C16 H16 1.0000 . ?
C16 C18 1.529(3) . ?
C16 C17 1.523(4) . ?
C10 H10 1.0000 . ?
C10 C12 1.530(3) . ?
C10 C11 1.530(4) . ?
C25 H25 1.0000 . ?
C25 C27 1.538(4) . ?
C25 C26 1.533(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.531(4) . ?
C7 C9 1.536(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.537(3) . ?
C31 C33 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C21 1.511(3) . ?
C19 C20 1.523(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.514(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.522(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.535(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N4 C6 C5 -47.9(2) . . . . ?
Ce1 N4 C2 C1 -47.8(2) . . . . ?
Ce1 N4 C4 C3 -48.9(2) . . . . ?
Ce1 N3 C5 C6 -24.5(3) . . . . ?
Ce1 N1 C1 C2 -25.2(3) . . . . ?
Ce1 N2 C3 C4 -21.6(3) . . . . ?
Si3 N3 C5 C6 157.39(16) . . . . ?
Si2 N2 C3 C4 161.55(17) . . . . ?
Si1 N1 C1 C2 157.53(17) . . . . ?
N4 C2 C1 N1 50.0(3) . . . . ?
N3 Si3 C25 C27 54.4(2) . . . . ?
N3 Si3 C25 C26 -70.7(2) . . . . ?
N3 C5 C6 N4 48.9(3) . . . . ?
N1 Si1 C7 C8 -47.9(3) . . . . ?
N1 Si1 C7 C9 -177.4(2) . . . . ?
N2 C3 C4 N4 48.2(3) . . . . ?
C28 Si3 N3 Ce1 4.24(14) . . . . ?
C28 Si3 N3 C5 -177.70(17) . . . . ?
C28 Si3 C25 C27 -60.3(2) . . . . ?
C28 Si3 C25 C26 174.64(19) . . . . ?
C22 Si2 N2 Ce1 -112.61(13) . . . . ?
C22 Si2 N2 C3 64.1(2) . . . . ?
C16 Si2 N2 Ce1 126.23(12) . . . . ?
C16 Si2 N2 C3 -57.1(2) . . . . ?
C10 Si1 N1 Ce1 9.49(16) . . . . ?
C10 Si1 N1 C1 -173.38(19) . . . . ?
C10 Si1 C7 C8 70.5(2) . . . . ?
C10 Si1 C7 C9 -59.0(3) . . . . ?
C25 Si3 N3 Ce1 -111.99(13) . . . . ?
C25 Si3 N3 C5 66.1(2) . . . . ?
C7 Si1 N1 Ce1 131.56(13) . . . . ?
C7 Si1 N1 C1 -51.3(2) . . . . ?
C31 Si3 N3 Ce1 127.14(12) . . . . ?
C31 Si3 N3 C5 -54.8(2) . . . . ?
C31 Si3 C25 C27 178.16(19) . . . . ?
C31 Si3 C25 C26 53.1(2) . . . . ?
C6 N4 C2 C1 70.0(3) . . . . ?
C6 N4 C4 C3 -166.69(19) . . . . ?
C19 Si2 N2 Ce1 4.68(15) . . . . ?
C19 Si2 N2 C3 -178.61(19) . . . . ?
C2 N4 C6 C5 -165.06(19) . . . . ?
C2 N4 C4 C3 67.7(3) . . . . ?
C4 N4 C6 C5 69.2(2) . . . . ?
C4 N4 C2 C1 -164.5(2) . . . . ?
C13 Si1 N1 Ce1 -108.25(14) . . . . ?
C13 Si1 N1 C1 68.9(2) . . . . ?
C13 Si1 C7 C8 -171.7(2) . . . . ?
C13 Si1 C7 C9 58.8(3) . . . . ?
