#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:01:53 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575201.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_1575201
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 Cl N4 Si3'
_chemical_formula_sum            'C33 H75 Ce Cl N4 Si3'
_chemical_formula_weight         787.81
_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                 90.572(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9683(8)
_cell_length_b                   15.5387(9)
_cell_length_c                   20.3785(12)
_cell_measurement_reflns_used    17273
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      2.26
_cell_volume                     4106.3(4)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
 540 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31438
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.270
_diffrn_source                   Axo_Mo
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0378
_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)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5194
_reflns_number_total             8013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03626g3.cif
_cod_data_source_block           2_Cl
_cod_depositor_comments
'Adding full bibliography for 1575197--1575202.cif.'
_cod_database_code               1575201
_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:
 C13(H13), C19(H19), C31(H31), C28(H28), C10(H10), C22(H22), C25(H25),
 C16(H16), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C12(H12A,H12B,
 H12C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C8(H8A,H8B,H8C), C24(H24A,
 H24B,H24C), C33(H33A,H33B,H33C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C),
 C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   14.5
_stoe_evaluation_integration_b   0.7
_stoe_evaluation_integration_ems 0.013
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 89.2
_stoe_evaluation_lana_dxs_max_order 3
_stoe_evaluation_lana_dys_max_order 3
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 58.6
_stoe_evaluation_lana_max_2theta_desired 58.6
_stoe_evaluation_lana_mean_redundancy 3.6
_stoe_evaluation_lana_number_refls_after_or 35934
_stoe_evaluation_lana_number_refls_outliers 1811
_stoe_evaluation_lana_number_refls_total 37745
_stoe_evaluation_lana_number_refls_unique 10003
_stoe_evaluation_lana_number_refls_written 35934
_stoe_evaluation_lana_or_c1      0.050
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      1.0
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta           6.7   12.9   19.1   25.3   31.5   37.7   43.9   50.1   56.3
#----------------------------------------------------------------------------
<Resolution>    5.17   3.11   2.16   1.60   1.30   1.10   0.95   0.84   0.77
N(total)         434   1670   2057   3125   4975   6613   7730   8214   2927
<Redundancy>     7.9    7.9    4.4    3.9    4.3    4.1    3.7    3.2    2.0
Complet. [%%]    94.1   96.5   97.7   98.1   99.4   99.7   99.7   99.8   55.8
<I/sigma>       52.2   36.9   24.5   16.2    8.0    4.9    2.8    1.7    1.1
R(int)         0.018  0.024  0.030  0.037  0.063  0.096  0.154  0.225  0.302
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     AC311
_stoe_measurement_max_exposure_per_frame '120.0 s'
_stoe_measurement_mean_exposure_per_frame '120.0 s'
_stoe_measurement_min_exposure_per_frame '120.0 s'
_stoe_measurement_total_exposure_time '18.0 h'
_stoe_measurement_total_frame_number 540
_stoe_measurement_total_run_number 8
_stoe_measurement_tube_power     '50.0 W'
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 0.61766(2) 0.62038(2) 0.25465(2) 0.01854(7) Uani 1 1 d . . . . .
Cl1 Cl 0.69244(8) 0.77692(7) 0.26406(4) 0.0302(3) Uani 1 1 d . . . . .
Si1 Si 0.76141(9) 0.58153(8) 0.40605(5) 0.0239(3) Uani 1 1 d . . . . .
Si3 Si 0.35069(8) 0.68905(8) 0.25764(5) 0.0231(3) Uani 1 1 d . . . . .
Si2 Si 0.72555(9) 0.60162(7) 0.09260(5) 0.0252(3) Uani 1 1 d . . . . .
N4 N 0.5575(2) 0.4603(2) 0.25432(12) 0.0191(7) Uani 1 1 d . . . . .
N3 N 0.4491(2) 0.6169(2) 0.27580(12) 0.0191(7) Uani 1 1 d . . . . .
N2 N 0.6451(2) 0.5661(2) 0.15533(12) 0.0210(8) Uani 1 1 d . . . . .
N1 N 0.7063(2) 0.5515(2) 0.33095(13) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.6190(3) 0.4159(3) 0.30570(16) 0.0240(10) Uani 1 1 d . . . . .
H2A H 0.629049 0.354719 0.293851 0.029 Uiso 1 1 calc R U . . .
H2B H 0.583172 0.418561 0.348322 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7218(3) 0.4614(3) 0.31039(17) 0.0243(10) Uani 1 1 d . . . . .
H1A H 0.766862 0.431577 0.342622 0.029 Uiso 1 1 calc R U . . .
H1B H 0.756099 0.459999 0.267209 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5807(3) 0.4235(3) 0.18896(16) 0.0241(10) Uani 1 1 d . . . . .
H4A H 0.530072 0.377867 0.177995 0.029 Uiso 1 1 calc R U . . .
H4B H 0.650355 0.397460 0.189607 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5755(3) 0.4941(3) 0.13784(16) 0.0251(10) Uani 1 1 d . . . . .
H3A H 0.595293 0.470479 0.094643 0.030 Uiso 1 1 calc R U . . .
H3B H 0.503869 0.515702 0.134149 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4466(3) 0.4596(3) 0.26817(16) 0.0226(9) Uani 1 1 d . . . . .
H6A H 0.428224 0.405970 0.291487 0.027 Uiso 1 1 calc R U . . .
H6B H 0.406696 0.461723 0.226514 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7027(3) 0.6863(3) 0.43202(17) 0.0288(10) Uani 1 1 d . . . . .
H13 H 0.727028 0.730017 0.399685 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8276(3) 0.6725(3) 0.13064(17) 0.0305(11) Uani 1 1 d . . . . .
H19 H 0.789448 0.718475 0.154698 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4201(3) 0.5365(3) 0.31000(16) 0.0238(10) Uani 1 1 d . . . . .
H5A H 0.345215 0.536866 0.318930 0.029 Uiso 1 1 calc R U . . .
H5B H 0.457463 0.532859 0.352519 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4501(3) 0.8513(3) 0.28629(19) 0.0337(11) Uani 1 1 d . . . . .
H32A H 0.390114 0.876074 0.308240 0.051 Uiso 1 1 calc R U . . .
H32B H 0.492536 0.897682 0.268298 0.051 Uiso 1 1 calc R U . . .
H32C H 0.490988 0.817961 0.317996 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5862(3) 0.6911(3) 0.43014(18) 0.0343(11) Uani 1 1 d . . . . .
H15A H 0.561022 0.673212 0.386736 0.052 Uiso 1 1 calc R U . . .
H15B H 0.564293 0.750289 0.438801 0.052 Uiso 1 1 calc R U . . .
H15C H 0.557951 0.652756 0.463658 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4133(3) 0.7917(3) 0.23000(17) 0.0286(10) Uani 1 1 d . . . . .
H31 H 0.476725 0.774274 0.205851 0.034 Uiso 1 1 calc R U . . .
C28 C 0.2647(3) 0.7063(3) 0.33076(17) 0.0283(10) Uani 1 1 d . . . . .
H28 H 0.223220 0.652352 0.335075 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7410(3) 0.4918(3) 0.46730(17) 0.0286(10) Uani 1 1 d . . . . .
H10 H 0.753673 0.436972 0.442961 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6514(3) 0.6694(3) 0.03223(17) 0.0311(11) Uani 1 1 d . . . . .
H22 H 0.701768 0.689771 -0.001176 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2622(3) 0.6495(3) 0.18948(17) 0.0282(10) Uani 1 1 d . . . . .
H25 H 0.217017 0.699263 0.177366 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3209(3) 0.6257(3) 0.12753(17) 0.0392(12) Uani 1 1 d . . . . .
H26A H 0.371459 0.670737 0.117855 0.059 Uiso 1 1 calc R U . . .
H26B H 0.272346 0.620246 0.090633 0.059 Uiso 1 1 calc R U . . .
H26C H 0.356732 0.570819 0.134334 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6305(3) 0.4869(3) 0.49114(19) 0.0414(13) Uani 1 1 d . . . . .
H12A H 0.616262 0.536247 0.519569 0.062 Uiso 1 1 calc R U . . .
H12B H 0.620780 0.433442 0.515874 0.062 Uiso 1 1 calc R U . . .
H12C H 0.583159 0.487758 0.453357 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3213(3) 0.7175(3) 0.39633(17) 0.0338(11) Uani 1 1 d . . . . .
H29A H 0.372403 0.671486 0.401698 0.051 Uiso 1 1 calc R U . . .
H29B H 0.271644 0.714715 0.432196 0.051 Uiso 1 1 calc R U . . .
H29C H 0.356208 0.773417 0.397127 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1870(3) 0.7781(3) 0.3202(2) 0.0389(12) Uani 1 1 d . . . . .
H30A H 0.223572 0.832446 0.313097 0.058 Uiso 1 1 calc R U . . .
H30B H 0.143281 0.783184 0.358909 0.058 Uiso 1 1 calc R U . . .
H30C H 0.144005 0.765010 0.281617 0.058 Uiso 1 1 calc R U . . .
C8 C 0.9586(3) 0.5238(3) 0.36523(19) 0.0399(12) Uani 1 1 d . . . . .
H8A H 0.945972 0.470532 0.389676 0.060 Uiso 1 1 calc R U . . .
H8B H 1.032916 0.534902 0.363827 0.060 Uiso 1 1 calc R U . . .
H8C H 0.931485 0.517748 0.320404 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7807(3) 0.5074(3) 0.04548(18) 0.0352(11) Uani 1 1 d . . . . .
H16 H 0.720078 0.474061 0.028595 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5673(3) 0.6208(3) -0.00480(18) 0.0446(12) Uani 1 1 d . . . . .
H24A H 0.597465 0.570770 -0.026721 0.067 Uiso 1 1 calc R U . . .
H24B H 0.535645 0.658831 -0.037640 0.067 Uiso 1 1 calc R U . . .
H24C H 0.514725 0.601508 0.026097 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3488(3) 0.8462(3) 0.1816(2) 0.0440(13) Uani 1 1 d . . . . .
H33A H 0.331476 0.811565 0.142822 0.066 Uiso 1 1 calc R U . . .
H33B H 0.388646 0.896706 0.168263 0.066 Uiso 1 1 calc R U . . .
H33C H 0.285211 0.864900 0.202913 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9048(3) 0.5985(3) 0.39913(19) 0.0342(12) Uani 1 1 d . . . . .
H7 H 0.933257 0.601636 0.444848 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7436(4) 0.7166(3) 0.4995(2) 0.0527(14) Uani 1 1 d . . . . .
H14A H 0.716277 0.679186 0.533942 0.079 Uiso 1 1 calc R U . . .
H14B H 0.721511 0.775970 0.507335 0.079 Uiso 1 1 calc R U . . .
H14C H 0.819134 0.713803 0.500152 0.079 Uiso 1 1 calc R U . . .
C9 C 0.9313(4) 0.6839(3) 0.3654(2) 0.0564(15) Uani 1 1 d . . . . .
H9A H 0.897790 0.686163 0.322169 0.085 Uiso 1 1 calc R U . . .
H9B H 1.006205 0.688246 0.360341 0.085 Uiso 1 1 calc R U . . .
H9C H 0.906914 0.731965 0.392324 0.085 Uiso 1 1 calc R U . . .
C20 C 0.8955(4) 0.7195(3) 0.0819(2) 0.0556(15) Uani 1 1 d . . . . .
H20A H 0.940308 0.677985 0.059874 0.083 Uiso 1 1 calc R U . . .
H20B H 0.937930 0.762041 0.105212 0.083 Uiso 1 1 calc R U . . .
H20C H 0.852008 0.748707 0.049220 0.083 Uiso 1 1 calc R U . . .
C11 C 0.8160(3) 0.4913(3) 0.52570(19) 0.0511(14) Uani 1 1 d . . . . .
H11A H 0.886943 0.488093 0.509714 0.077 Uiso 1 1 calc R U . . .
H11B H 0.801897 0.441408 0.553571 0.077 Uiso 1 1 calc R U . . .
H11C H 0.807304 0.544252 0.551222 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1901(3) 0.5764(3) 0.2086(2) 0.0444(13) Uani 1 1 d . . . . .
H27A H 0.230796 0.525195 0.219804 0.067 Uiso 1 1 calc R U . . .
H27B H 0.143695 0.563138 0.171732 0.067 Uiso 1 1 calc R U . . .
H27C H 0.149381 0.593766 0.246658 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6050(4) 0.7495(3) 0.0636(2) 0.0539(14) Uani 1 1 d . . . . .
H23A H 0.554809 0.732350 0.096726 0.081 Uiso 1 1 calc R U . . .
H23B H 0.570594 0.784271 0.029754 0.081 Uiso 1 1 calc R U . . .
H23C H 0.659993 0.783473 0.084455 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8944(4) 0.6280(3) 0.1819(2) 0.0683(17) Uani 1 1 d . . . . .
H21A H 0.850366 0.602430 0.215490 0.103 Uiso 1 1 calc R U . . .
H21B H 0.940932 0.670035 0.202340 0.103 Uiso 1 1 calc R U . . .
H21C H 0.935012 0.582655 0.160907 0.103 Uiso 1 1 calc R U . . .
C17 C 0.8419(3) 0.5331(3) -0.01435(19) 0.0487(14) Uani 1 1 d . . . . .
H17A H 0.799998 0.571027 -0.042253 0.073 Uiso 1 1 calc R U . . .
H17B H 0.860582 0.481375 -0.039104 0.073 Uiso 1 1 calc R U . . .
H17C H 0.904682 0.563323 -0.000417 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8437(4) 0.4446(3) 0.0878(2) 0.0695(18) Uani 1 1 d . . . . .
H18A H 0.908561 0.471963 0.101348 0.104 Uiso 1 1 calc R U . . .
H18B H 0.858579 0.392660 0.062314 0.104 Uiso 1 1 calc R U . . .
H18C H 0.804155 0.429012 0.126771 0.104 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ce1 Cl1 174.13(6) . . ?
N3 Ce1 Cl1 111.73(9) . . ?
N3 Ce1 N4 71.55(10) . . ?
N2 Ce1 Cl1 110.80(8) . . ?
N2 Ce1 N4 71.75(10) . . ?
N2 Ce1 N3 109.41(10) . . ?
N1 Ce1 Cl1 102.05(8) . . ?
N1 Ce1 N4 72.10(10) . . ?
N1 Ce1 N3 110.93(10) . . ?
N1 Ce1 N2 111.79(11) . . ?
N1 Si1 C13 108.38(16) . . ?
N1 Si1 C10 108.84(17) . . ?
N1 Si1 C7 111.53(16) . . ?
C13 Si1 C10 113.18(18) . . ?
C13 Si1 C7 107.65(19) . . ?
C7 Si1 C10 107.29(18) . . ?
N3 Si3 C31 107.06(17) . . ?
N3 Si3 C28 111.24(15) . . ?
N3 Si3 C25 112.65(17) . . ?
C31 Si3 C28 112.11(19) . . ?
C31 Si3 C25 108.41(17) . . ?
C28 Si3 C25 105.44(18) . . ?
N2 Si2 C19 107.80(15) . . ?
N2 Si2 C22 110.53(17) . . ?
N2 Si2 C16 110.99(17) . . ?
C19 Si2 C16 113.2(2) . . ?
C22 Si2 C19 107.16(19) . . ?
C22 Si2 C16 107.14(18) . . ?
C2 N4 Ce1 106.5(2) . . ?
C2 N4 C4 110.0(3) . . ?
C4 N4 Ce1 107.9(2) . . ?
C6 N4 Ce1 107.5(2) . . ?
C6 N4 C2 112.5(3) . . ?
C6 N4 C4 112.2(3) . . ?
Si3 N3 Ce1 131.47(16) . . ?
C5 N3 Ce1 111.4(2) . . ?
C5 N3 Si3 117.1(2) . . ?
Si2 N2 Ce1 130.42(17) . . ?
C3 N2 Ce1 113.8(2) . . ?
C3 N2 Si2 115.5(2) . . ?
Si1 N1 Ce1 134.07(17) . . ?
C1 N1 Ce1 109.39(19) . . ?
C1 N1 Si1 116.5(2) . . ?
N4 C2 H2A 110.3 . . ?
N4 C2 H2B 110.3 . . ?
N4 C2 C1 107.2(3) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
N1 C1 C2 109.8(3) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N4 C4 H4A 109.8 . . ?
N4 C4 H4B 109.8 . . ?
N4 C4 C3 109.3(3) . . ?
H4A C4 H4B 108.3 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
N2 C3 C4 111.1(3) . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N4 C6 H6A 109.8 . . ?
N4 C6 H6B 109.8 . . ?
N4 C6 C5 109.3(3) . . ?
H6A C6 H6B 108.3 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
Si1 C13 H13 105.8 . . ?
C15 C13 Si1 116.3(3) . . ?
C15 C13 H13 105.8 . . ?
C15 C13 C14 110.0(3) . . ?
C14 C13 Si1 112.3(3) . . ?
C14 C13 H13 105.8 . . ?
Si2 C19 H19 105.7 . . ?
C20 C19 Si2 114.9(3) . . ?
C20 C19 H19 105.7 . . ?
C21 C19 Si2 114.2(3) . . ?
C21 C19 H19 105.7 . . ?
C21 C19 C20 109.8(4) . . ?
N3 C5 C6 110.0(3) . . ?
N3 C5 H5A 109.7 . . ?
N3 C5 H5B 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C31 H31 106.1 . . ?
C32 C31 Si3 114.7(3) . . ?
C32 C31 H31 106.1 . . ?
C33 C31 Si3 115.2(3) . . ?
C33 C31 C32 107.9(3) . . ?
C33 C31 H31 106.1 . . ?
Si3 C28 H28 105.8 . . ?
C29 C28 Si3 115.0(3) . . ?
C29 C28 H28 105.8 . . ?
C30 C28 Si3 112.9(3) . . ?
C30 C28 H28 105.8 . . ?
C30 C28 C29 110.7(3) . . ?
Si1 C10 H10 106.0 . . ?
C12 C10 Si1 112.7(3) . . ?
C12 C10 H10 106.0 . . ?
C12 C10 C11 110.2(3) . . ?
C11 C10 Si1 115.1(3) . . ?
C11 C10 H10 106.0 . . ?
Si2 C22 H22 106.8 . . ?
C24 C22 Si2 114.0(3) . . ?
C24 C22 H22 106.8 . . ?
C24 C22 C23 109.3(4) . . ?
C23 C22 Si2 112.6(3) . . ?
C23 C22 H22 106.8 . . ?
Si3 C25 H25 106.2 . . ?
C26 C25 Si3 112.4(3) . . ?
C26 C25 H25 106.2 . . ?
C27 C25 Si3 115.0(3) . . ?
C27 C25 H25 106.2 . . ?
C27 C25 C26 110.1(4) . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
Si2 C16 H16 106.0 . . ?
C17 C16 Si2 114.1(3) . . ?
C17 C16 H16 106.0 . . ?
C17 C16 C18 109.9(4) . . ?
C18 C16 Si2 114.1(3) . . ?
C18 C16 H16 106.0 . . ?
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 . . ?
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 . . ?
Si1 C7 H7 107.0 . . ?
C8 C7 Si1 112.6(3) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C9 110.5(4) . . ?
C9 C7 Si1 112.4(3) . . ?
C9 C7 H7 107.0 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 2.6248(11) . ?
Ce1 N4 2.606(3) . ?
Ce1 N3 2.233(3) . ?
Ce1 N2 2.225(3) . ?
Ce1 N1 2.202(3) . ?
Si1 N1 1.746(3) . ?
Si1 C13 1.876(4) . ?
Si1 C10 1.892(4) . ?
Si1 C7 1.885(4) . ?
Si3 N3 1.736(3) . ?
Si3 C31 1.879(4) . ?
Si3 C28 1.890(4) . ?
Si3 C25 1.895(4) . ?
Si2 N2 1.747(3) . ?
Si2 C19 1.883(4) . ?
Si2 C22 1.877(4) . ?
Si2 C16 1.894(4) . ?
N4 C2 1.481(4) . ?
N4 C4 1.483(4) . ?
N4 C6 1.469(4) . ?
N3 C5 1.480(5) . ?
N2 C3 1.479(5) . ?
N1 C1 1.476(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.511(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.515(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.509(5) . ?
C13 H13 1.0000 . ?
C13 C15 1.512(5) . ?
C13 C14 1.543(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.520(5) . ?
C19 C21 1.517(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.546(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.540(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(5) . ?
C28 C30 1.517(5) . ?
C10 H10 1.0000 . ?
C10 C12 1.520(5) . ?
C10 C11 1.530(5) . ?
C22 H22 1.0000 . ?
C22 C24 1.520(5) . ?
C22 C23 1.526(6) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(5) . ?
C25 C27 1.525(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.524(6) . ?
C16 H16 1.0000 . ?
C16 C17 1.515(5) . ?
C16 C18 1.533(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C9 1.535(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 C2 C1 -29.9(3) . . . . ?
Ce1 N4 C4 C3 -29.7(3) . . . . ?
Ce1 N4 C6 C5 -29.1(3) . . . . ?
Ce1 N3 C5 C6 -59.6(3) . . . . ?
Ce1 N2 C3 C4 -55.0(4) . . . . ?
Ce1 N1 C1 C2 -64.3(3) . . . . ?
Si1 N1 C1 C2 117.0(3) . . . . ?
Si3 N3 C5 C6 119.0(3) . . . . ?
Si2 N2 C3 C4 131.2(3) . . . . ?
N4 C2 C1 N1 62.4(3) . . . . ?
N4 C4 C3 N2 55.5(4) . . . . ?
N4 C6 C5 N3 58.5(4) . . . . ?
N3 Si3 C31 C32 -82.4(3) . . . . ?
N3 Si3 C31 C33 151.5(3) . . . . ?
N3 Si3 C28 C29 43.6(4) . . . . ?
N3 Si3 C28 C30 171.9(3) . . . . ?
N3 Si3 C25 C26 -54.2(3) . . . . ?
N3 Si3 C25 C27 72.8(3) . . . . ?
N2 Si2 C19 C20 -171.7(3) . . . . ?
N2 Si2 C19 C21 60.1(4) . . . . ?
N2 Si2 C22 C24 -64.6(3) . . . . ?
N2 Si2 C22 C23 60.6(4) . . . . ?
N2 Si2 C16 C17 173.7(3) . . . . ?
N2 Si2 C16 C18 -58.9(4) . . . . ?
N1 Si1 C13 C15 49.8(3) . . . . ?
N1 Si1 C13 C14 177.8(3) . . . . ?
N1 Si1 C10 C12 -74.3(3) . . . . ?
N1 Si1 C10 C11 158.1(3) . . . . ?
N1 Si1 C7 C8 -49.6(3) . . . . ?
N1 Si1 C7 C9 75.9(3) . . . . ?
C2 N4 C4 C3 -145.5(3) . . . . ?
C2 N4 C6 C5 87.8(4) . . . . ?
C4 N4 C2 C1 86.8(4) . . . . ?
C4 N4 C6 C5 -147.5(3) . . . . ?
C6 N4 C2 C1 -147.4(3) . . . . ?
C6 N4 C4 C3 88.5(4) . . . . ?
C13 Si1 N1 Ce1 16.9(3) . . . . ?
C13 Si1 N1 C1 -164.8(3) . . . . ?
C13 Si1 C10 C12 46.3(3) . . . . ?
C13 Si1 C10 C11 -81.3(3) . . . . ?
C13 Si1 C7 C8 -168.4(3) . . . . ?
C13 Si1 C7 C9 -42.8(3) . . . . ?
C19 Si2 N2 Ce1 21.1(3) . . . . ?
C19 Si2 N2 C3 -166.3(3) . . . . ?
C19 Si2 C22 C24 178.1(3) . . . . ?
C19 Si2 C22 C23 -56.6(3) . . . . ?
C19 Si2 C16 C17 -65.0(4) . . . . ?
C19 Si2 C16 C18 62.5(4) . . . . ?
C31 Si3 N3 Ce1 -12.4(2) . . . . ?
C31 Si3 N3 C5 169.3(2) . . . . ?
C31 Si3 C28 C29 -76.3(3) . . . . ?
C31 Si3 C28 C30 52.1(4) . . . . ?
C31 Si3 C25 C26 64.1(3) . . . . ?
C31 Si3 C25 C27 -168.9(3) . . . . ?
C28 Si3 N3 Ce1 -135.2(2) . . . . ?
C28 Si3 N3 C5 46.5(3) . . . . ?
C28 Si3 C31 C32 39.8(3) . . . . ?
C28 Si3 C31 C33 -86.3(3) . . . . ?
C28 Si3 C25 C26 -175.7(3) . . . . ?
C28 Si3 C25 C27 -48.7(4) . . . . ?
C10 Si1 N1 Ce1 140.4(2) . . . . ?
C10 Si1 N1 C1 -41.3(3) . . . . ?
C10 Si1 C13 C15 -71.0(3) . . . . ?
C10 Si1 C13 C14 57.0(4) . . . . ?
C10 Si1 C7 C8 69.5(3) . . . . ?
C10 Si1 C7 C9 -165.0(3) . . . . ?
C22 Si2 N2 Ce1 -95.7(2) . . . . ?
C22 Si2 N2 C3 76.9(3) . . . . ?
C22 Si2 C19 C20 -52.7(4) . . . . ?
C22 Si2 C19 C21 179.1(3) . . . . ?
C22 Si2 C16 C17 52.9(4) . . . . ?
C22 Si2 C16 C18 -179.6(3) . . . . ?
C25 Si3 N3 Ce1 106.6(2) . . . . ?
C25 Si3 N3 C5 -71.7(3) . . . . ?
C25 Si3 C31 C32 155.8(3) . . . . ?
C25 Si3 C31 C33 29.7(4) . . . . ?
C25 Si3 C28 C29 166.0(3) . . . . ?
C25 Si3 C28 C30 -65.7(3) . . . . ?
C16 Si2 N2 Ce1 145.6(2) . . . . ?
C16 Si2 N2 C3 -41.8(3) . . . . ?
C16 Si2 C19 C20 65.2(4) . . . . ?
C16 Si2 C19 C21 -63.0(4) . . . . ?
C16 Si2 C22 C24 56.4(3) . . . . ?
C16 Si2 C22 C23 -178.3(3) . . . . ?
C7 Si1 N1 Ce1 -101.4(2) . . . . ?
C7 Si1 N1 C1 76.9(3) . . . . ?
C7 Si1 C13 C15 170.6(3) . . . . ?
C7 Si1 C13 C14 -61.4(3) . . . . ?
C7 Si1 C10 C12 164.9(3) . . . . ?
C7 Si1 C10 C11 37.3(4) . . . . ?
