#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:42:51 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/97/1559747.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_1559747
loop_
_publ_author_name
'Qiao, Yusen'
'Yin, Haolin'
'Moreau, Liane M.'
'Feng, Rulin'
'Higgins, Robert F.'
'Manor, Brian C.'
'Carroll, Patrick J.'
'Booth, Corwin H.'
'Autschbach, Jochen'
'Schelter, Eric J.'
_publ_section_title
;
 Cerium(iv) complexes with guanidinate ligands: intense colors and
 anomalous electronic structures.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3558
_journal_page_last               3567
_journal_paper_doi               10.1039/d0sc05193d
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'6(C25 H68 Ce Cl N5 Si6), 6(C8 H20 N), C H2 Cl2'
_chemical_formula_sum            'C199 H530 Ce6 Cl8 N36 Si36'
_chemical_formula_weight         5564.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.801(2)
_cell_angle_beta                 102.939(2)
_cell_angle_gamma                109.687(2)
_cell_formula_units_Z            1
_cell_length_a                   17.4036(7)
_cell_length_b                   20.6957(8)
_cell_length_c                   24.9538(10)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.40
_cell_volume                     7749.8(6)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            192251
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.760
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.807
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         36082
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0568
_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)+(0.0362P)²+41.1309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                31429
_reflns_number_total             36082
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc05193d2.cif
_cod_data_source_block           4638
_cod_depositor_comments
;Adding full bibliography for 1559747--1559748.cif.

 Adding full bibliography for 1559747--1559748.cif.
;
_cod_original_cell_volume        7749.8(5)
_cod_database_code               1559747
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.67796(2) 0.30907(2) 0.46725(2) 0.02235(5) Uani 1 1 d . . . . .
N1 N 0.5156(2) 0.25387(17) 0.41375(14) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.5669(2) 0.18311(17) 0.45308(14) 0.0278(7) Uani 1 1 d . . . . .
N3 N 0.4161(2) 0.12759(18) 0.39020(15) 0.0320(7) Uani 1 1 d . . . . .
N4 N 0.7223(2) 0.3370(2) 0.38727(15) 0.0378(8) Uani 1 1 d . . . . .
N5 N 0.7364(2) 0.42304(17) 0.54532(14) 0.0272(7) Uani 1 1 d . . . . .
Cl1 Cl 0.78948(6) 0.27506(5) 0.54537(4) 0.02992(19) Uani 1 1 d . . . . .
Si1 Si 0.40096(9) 0.06875(7) 0.32130(5) 0.0397(3) Uani 1 1 d . . . . .
Si2 Si 0.33639(8) 0.11305(7) 0.42345(6) 0.0424(3) Uani 1 1 d . . . . .
Si3 Si 0.75552(9) 0.27667(8) 0.35185(5) 0.0431(3) Uani 1 1 d . . . . .
Si4 Si 0.72452(9) 0.41264(8) 0.36946(6) 0.0436(3) Uani 1 1 d . . . . .
Si5 Si 0.84445(8) 0.47772(6) 0.56764(5) 0.0316(2) Uani 1 1 d . . . . .
Si6 Si 0.66922(8) 0.43661(6) 0.58245(5) 0.0353(3) Uani 1 1 d . . . . .
C1 C 0.5002(2) 0.1888(2) 0.41984(16) 0.0255(7) Uani 1 1 d . . . . .
C2 C 0.4486(3) 0.2671(2) 0.37667(18) 0.0326(9) Uani 1 1 d . . . . .
H2 H 0.391887 0.224439 0.364962 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4682(3) 0.2753(3) 0.32131(19) 0.0395(10) Uani 1 1 d . . . . .
H3a H 0.422608 0.284074 0.297223 0.059 Uiso 1 1 calc R . . . .
H3b H 0.524066 0.316544 0.332156 0.059 Uiso 1 1 calc R . . . .
H3c H 0.470514 0.230424 0.299073 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4417(3) 0.3354(3) 0.4108(2) 0.0444(11) Uani 1 1 d . . . . .
H4a H 0.396732 0.343942 0.385669 0.067 Uiso 1 1 calc R . . . .
H4b H 0.426491 0.328715 0.445172 0.067 Uiso 1 1 calc R . . . .
H4c H 0.497288 0.377547 0.423330 0.067 Uiso 1 1 calc R . . . .
C5 C 0.5565(3) 0.1178(2) 0.46932(18) 0.0324(9) Uani 1 1 d . . . . .
H5 H 0.496823 0.079347 0.446243 0.043 Uiso 1 1 calc R . . . .
C6 C 0.6219(4) 0.0880(3) 0.4566(2) 0.0457(11) Uani 1 1 d . . . . .
H6a H 0.613139 0.044532 0.467937 0.069 Uiso 1 1 calc R . . . .
H6b H 0.613905 0.074961 0.414726 0.069 Uiso 1 1 calc R . . . .
H6c H 0.680611 0.125305 0.479026 0.069 Uiso 1 1 calc R . . . .
C7 C 0.5675(3) 0.1363(3) 0.5342(2) 0.0395(10) Uani 1 1 d . . . . .
H7a H 0.560522 0.092689 0.544971 0.059 Uiso 1 1 calc R . . . .
H7b H 0.625387 0.174798 0.557192 0.059 Uiso 1 1 calc R . . . .
H7c H 0.523762 0.153462 0.542091 0.059 Uiso 1 1 calc R . . . .
C8 C 0.5044(4) 0.0928(3) 0.3056(2) 0.0520(13) Uani 1 1 d . . . . .
H8a H 0.495025 0.059601 0.267141 0.078 Uiso 1 1 calc R . . . .
H8b H 0.525340 0.143161 0.305803 0.078 Uiso 1 1 calc R . . . .
H8c H 0.547473 0.088326 0.335667 0.078 Uiso 1 1 calc R . . . .
C9 C 0.3215(4) 0.0754(3) 0.2605(2) 0.0636(17) Uani 1 1 d . . . . .
H9a H 0.314991 0.041793 0.222969 0.095 Uiso 1 1 calc R . . . .
H9b H 0.265312 0.062275 0.266602 0.095 Uiso 1 1 calc R . . . .
H9c H 0.342574 0.125457 0.260034 0.095 Uiso 1 1 calc R . . . .
C10 C 0.3621(4) -0.0284(3) 0.3181(3) 0.0611(16) Uani 1 1 d . . . . .
H10a H 0.354330 -0.059744 0.279237 0.092 Uiso 1 1 calc R . . . .
H10b H 0.404872 -0.033462 0.347866 0.092 Uiso 1 1 calc R . . . .
H10c H 0.306817 -0.042827 0.325377 0.092 Uiso 1 1 calc R . . . .
C11 C 0.3613(4) 0.1950(3) 0.4838(3) 0.0650(17) Uani 1 1 d . . . . .
H11a H 0.315835 0.185664 0.501778 0.098 Uiso 1 1 calc R . . . .
H11b H 0.417046 0.208167 0.513095 0.098 Uiso 1 1 calc R . . . .
H11c H 0.364230 0.235277 0.468969 0.098 Uiso 1 1 calc R . . . .
C12 C 0.2293(4) 0.0842(5) 0.3680(3) 0.082(2) Uani 1 1 d . . . . .
H12a H 0.184696 0.076020 0.386686 0.123 Uiso 1 1 calc R . . . .
H12b H 0.230541 0.122408 0.351003 0.123 Uiso 1 1 calc R . . . .
H12c H 0.216242 0.038800 0.337086 0.123 Uiso 1 1 calc R . . . .
C13 C 0.3271(4) 0.0367(3) 0.4539(3) 0.0637(16) Uani 1 1 d . . . . .
H13a H 0.282048 0.030011 0.472222 0.096 Uiso 1 1 calc R . . . .
H13b H 0.311958 -0.008515 0.422192 0.096 Uiso 1 1 calc R . . . .
H13c H 0.382601 0.049094 0.483245 0.096 Uiso 1 1 calc R . . . .
C14 C 0.6876(4) 0.2249(4) 0.2727(2) 0.0597(16) Uani 1 1 d . . . . .
H14a H 0.710942 0.191262 0.255406 0.090 Uiso 1 1 calc R . . . .
H14b H 0.627887 0.197012 0.269816 0.090 Uiso 1 1 calc R . . . .
H14c H 0.688557 0.259312 0.251603 0.090 Uiso 1 1 calc R . . . .
C15 C 0.7483(3) 0.2054(3) 0.3878(2) 0.0453(11) Uani 1 1 d . . . . .
H15a H 0.767397 0.170170 0.367595 0.068 Uiso 1 1 calc R . . . .
H15b H 0.785422 0.229053 0.428887 0.068 Uiso 1 1 calc R . . . .
H15c H 0.688248 0.180051 0.385511 0.068 Uiso 1 1 calc R . . . .
C16 C 0.8710(4) 0.3163(4) 0.3540(3) 0.0632(17) Uani 1 1 d . . . . .
H16a H 0.884400 0.277624 0.332522 0.095 Uiso 1 1 calc R . . . .
H16b H 0.879165 0.354158 0.335908 0.095 Uiso 1 1 calc R . . . .
H16c H 0.909641 0.337846 0.394770 0.095 Uiso 1 1 calc R . . . .
C17 C 0.6702(3) 0.4602(3) 0.4102(2) 0.0511(13) Uani 1 1 d . . . . .
H17a H 0.672448 0.503036 0.399165 0.077 Uiso 1 1 calc R . . . .
H17b H 0.609697 0.426781 0.400395 0.077 Uiso 1 1 calc R . . . .
H17c H 0.699890 0.475773 0.452324 0.077 Uiso 1 1 calc R . . . .
C18 C 0.6703(4) 0.3912(4) 0.2887(2) 0.0643(17) Uani 1 1 d . . . . .
H18a H 0.673823 0.436468 0.281489 0.096 Uiso 1 1 calc R . . . .
H18b H 0.699676 0.368724 0.266100 0.096 Uiso 1 1 calc R . . . .
H18c H 0.609482 0.357408 0.276833 0.096 Uiso 1 1 calc R . . . .
C19 C 0.8360(4) 0.4849(4) 0.3860(3) 0.0659(18) Uani 1 1 d . . . . .
H19a H 0.830815 0.525713 0.374428 0.099 Uiso 1 1 calc R . . . .
H19b H 0.867721 0.502524 0.428029 0.099 Uiso 1 1 calc R . . . .
H19c H 0.867273 0.464020 0.364137 0.099 Uiso 1 1 calc R . . . .
C20 C 0.8988(3) 0.4402(3) 0.51956(19) 0.0406(10) Uani 1 1 d . . . . .
H20a H 0.960424 0.472757 0.533542 0.061 Uiso 1 1 calc R . . . .
H20b H 0.892152 0.391627 0.520632 0.061 Uiso 1 1 calc R . . . .
H20c H 0.872189 0.436517 0.479311 0.061 Uiso 1 1 calc R . . . .
C21 C 0.8637(4) 0.5730(3) 0.5670(2) 0.0525(14) Uani 1 1 d . . . . .
H21a H 0.926031 0.602921 0.580003 0.079 Uiso 1 1 calc R . . . .
H21b H 0.836664 0.570621 0.527261 0.079 Uiso 1 1 calc R . . . .
H21c H 0.838267 0.594890 0.593527 0.079 Uiso 1 1 calc R . . . .
C22 C 0.9100(3) 0.4879(3) 0.6425(2) 0.0417(10) Uani 1 1 d . . . . .
H22a H 0.970722 0.520056 0.651179 0.063 Uiso 1 1 calc R . . . .
H22b H 0.887826 0.509095 0.671705 0.063 Uiso 1 1 calc R . . . .
H22c H 0.905784 0.439856 0.643707 0.063 Uiso 1 1 calc R . . . .
C23 C 0.5793(3) 0.3452(3) 0.5662(2) 0.0483(12) Uani 1 1 d . . . . .
H23a H 0.539611 0.351741 0.587187 0.073 Uiso 1 1 calc R . . . .
H23b H 0.547652 0.323481 0.524010 0.073 Uiso 1 1 calc R . . . .
H23c H 0.603738 0.312951 0.578862 0.073 Uiso 1 1 calc R . . . .
C24 C 0.6187(4) 0.4981(3) 0.5617(3) 0.0579(15) Uani 1 1 d . . . . .
H24a H 0.580970 0.503547 0.584627 0.087 Uiso 1 1 calc R . . . .
H24b H 0.664293 0.546158 0.569594 0.087 Uiso 1 1 calc R . . . .
H24c H 0.584563 0.476827 0.519897 0.087 Uiso 1 1 calc R . . . .
C25 C 0.7200(4) 0.4765(3) 0.6645(2) 0.0525(13) Uani 1 1 d . . . . .
H25a H 0.676636 0.482276 0.682050 0.079 Uiso 1 1 calc R . . . .
H25b H 0.741933 0.443629 0.678709 0.079 Uiso 1 1 calc R . . . .
H25c H 0.768010 0.524190 0.675543 0.079 Uiso 1 1 calc R . . . .
N6 N 0.8246(2) 0.29189(18) 0.72291(15) 0.0321(7) Uani 1 1 d . . . . .
C26 C 0.7417(3) 0.2892(3) 0.68482(19) 0.0385(10) Uani 1 1 d . . . . .
H26a H 0.744999 0.339494 0.693769 0.051 Uiso 1 1 calc R . . . .
H26b H 0.737674 0.271300 0.643354 0.051 Uiso 1 1 calc R . . . .
C27 C 0.6599(3) 0.2414(3) 0.6920(2) 0.0543(13) Uani 1 1 d . . . . .
H27a H 0.609659 0.242839 0.665873 0.081 Uiso 1 1 calc R . . . .
H27b H 0.654785 0.191053 0.682098 0.081 Uiso 1 1 calc R . . . .
H27c H 0.662125 0.259386 0.732616 0.081 Uiso 1 1 calc R . . . .
C28 C 0.8984(3) 0.3422(2) 0.70881(19) 0.0363(9) Uani 1 1 d . . . . .
H28a H 0.884903 0.325613 0.665845 0.048 Uiso 1 1 calc R . . . .
H28b H 0.900418 0.392071 0.721182 0.048 Uiso 1 1 calc R . . . .
C29 C 0.9868(3) 0.3462(3) 0.7369(2) 0.0448(11) Uani 1 1 d . . . . .
H29a H 1.029559 0.379595 0.725300 0.067 Uiso 1 1 calc R . . . .
H29b H 1.002015 0.364053 0.779559 0.067 Uiso 1 1 calc R . . . .
H29c H 0.986460 0.297426 0.724081 0.067 Uiso 1 1 calc R . . . .
C30 C 0.8230(3) 0.2162(2) 0.71034(19) 0.0388(10) Uani 1 1 d . . . . .
H30a H 0.774031 0.185327 0.719609 0.052 Uiso 1 1 calc R . . . .
H30b H 0.876973 0.219563 0.736834 0.052 Uiso 1 1 calc R . . . .
C31 C 0.8144(3) 0.1787(2) 0.6479(2) 0.0436(11) Uani 1 1 d . . . . .
H31a H 0.813952 0.130254 0.643575 0.065 Uiso 1 1 calc R . . . .
H31b H 0.760359 0.173693 0.621202 0.065 Uiso 1 1 calc R . . . .
H31c H 0.863503 0.207997 0.638461 0.065 Uiso 1 1 calc R . . . .
C32 C 0.8358(3) 0.3202(2) 0.78747(19) 0.0417(11) Uani 1 1 d . . . . .
H32a H 0.792889 0.282303 0.796183 0.055 Uiso 1 1 calc R . . . .
H32b H 0.894072 0.327171 0.810560 0.055 Uiso 1 1 calc R . . . .
C33 C 0.8260(4) 0.3907(3) 0.8078(2) 0.0555(14) Uani 1 1 d . . . . .
H33a H 0.834341 0.404452 0.849808 0.083 Uiso 1 1 calc R . . . .
H33b H 0.869379 0.429268 0.800702 0.083 Uiso 1 1 calc R . . . .
H33c H 0.767944 0.384288 0.786289 0.083 Uiso 1 1 calc R . . . .
Ce1' Ce 0.84981(2) 0.22923(2) 0.05253(2) 0.02307(5) Uani 1 1 d . . . . .
N1' N 1.0093(2) 0.27810(18) 0.10922(17) 0.0331(8) Uani 1 1 d . . . . .
N2' N 0.9263(2) 0.16945(18) 0.11022(16) 0.0313(7) Uani 1 1 d . . . . .
N3' N 1.0798(2) 0.22020(19) 0.16501(15) 0.0305(7) Uani 1 1 d . . . . .
N4' N 0.8421(2) 0.34677(17) 0.07935(16) 0.0297(7) Uani 1 1 d . . . . .
N5' N 0.7988(3) 0.1800(2) -0.05171(16) 0.0360(8) Uani 1 1 d . . . . .
Cl1' Cl 0.69980(7) 0.11875(6) 0.04976(6) 0.0415(3) Uani 1 1 d . . . . .
Si1' Si 1.10904(11) 0.25404(10) 0.24126(6) 0.0580(4) Uani 1 1 d . . . . .
Si2' Si 1.14108(9) 0.18443(8) 0.13056(7) 0.0470(3) Uani 1 1 d . . . . .
Si3' Si 0.81380(7) 0.36140(6) 0.14080(6) 0.0333(2) Uani 1 1 d . . . . .
Si4' Si 0.85830(8) 0.40699(7) 0.04246(7) 0.0430(3) Uani 1 1 d . . . . .
Si5' Si 0.69716(8) 0.16413(7) -0.09034(5) 0.0387(3) Uani 1 1 d . . . . .
Si6' Si 0.85513(16) 0.13959(15) -0.08266(7) 0.0817(7) Uani 1 1 d . . . . .
C1' C 1.0044(2) 0.2230(2) 0.12838(17) 0.0278(8) Uani 1 1 d . . . . .
C2' C 1.0896(3) 0.3433(3) 0.1284(3) 0.0612(18) Uani 1 1 d D . . . .
H2' H 1.139862 0.333144 0.146118 0.081 Uiso 0.55 1 calc R . P A 1
H2a' H 1.135217 0.344577 0.161623 0.081 Uiso 0.45 1 calc R . P B 2
C3' C 1.0805(5) 0.4051(4) 0.1767(4) 0.053(3) Uani 0.55 1 d D . P C 1
H3a' H 1.029270 0.391261 0.187390 0.080 Uiso 0.55 1 d R . P D 1
H3b' H 1.130560 0.426330 0.213650 0.080 Uiso 0.55 1 d R . P E 1
H3c' H 1.084419 0.439659 0.158391 0.080 Uiso 0.55 1 d R . P F 1
C4' C 1.1060(7) 0.3763(6) 0.0844(5) 0.055(3) Uani 0.55 1 d D U P C 1
H4a' H 1.161291 0.419472 0.101735 0.082 Uiso 0.55 1 calc R . P C 1
H4b' H 1.108469 0.340941 0.051565 0.082 Uiso 0.55 1 calc R . P C 1
H4c' H 1.059334 0.390846 0.070339 0.082 Uiso 0.55 1 calc R . P C 1
C3* C 1.0819(8) 0.4130(5) 0.1381(6) 0.047(3) Uani 0.45 1 d D . P C 2
H3a* H 1.139567 0.452776 0.150736 0.071 Uiso 0.45 1 calc R . P C 2
H3b* H 1.045804 0.412650 0.101597 0.071 Uiso 0.45 1 calc R . P C 2
H3c* H 1.055294 0.420474 0.168385 0.071 Uiso 0.45 1 calc R . P C 2
C4* C 1.1169(7) 0.3395(7) 0.0706(5) 0.054(3) Uani 0.45 1 d D U P C 2
H4a* H 1.178200 0.367450 0.081281 0.082 Uiso 0.45 1 d R . P G 2
H4b* H 1.102840 0.289459 0.048520 0.082 Uiso 0.45 1 d R . P H 2
H4c* H 1.086399 0.358881 0.046260 0.082 Uiso 0.45 1 d R . P I 2
C5' C 0.9095(3) 0.1056(2) 0.1285(2) 0.0437(11) Uani 1 1 d . . . . .
H5' H 0.966134 0.104974 0.147646 0.058 Uiso 1 1 calc R . . . .
C6' C 0.8614(4) 0.1085(3) 0.1720(3) 0.0638(16) Uani 1 1 d . . . . .
H6a' H 0.850854 0.065164 0.183704 0.096 Uiso 1 1 calc R . . . .
H6b' H 0.896176 0.152510 0.206600 0.096 Uiso 1 1 calc R . . . .
H6c' H 0.805970 0.109641 0.153911 0.096 Uiso 1 1 calc R . . . .
C7' C 0.8567(4) 0.0357(3) 0.0755(3) 0.0563(15) Uani 1 1 d . . . . .
H7a' H 0.845911 -0.006714 0.088365 0.085 Uiso 1 1 calc R . . . .
H7b' H 0.801441 0.036130 0.056011 0.085 Uiso 1 1 calc R . . . .
H7c' H 0.889015 0.032972 0.048128 0.085 Uiso 1 1 calc R . . . .
C8' C 1.0436(5) 0.3022(5) 0.2636(4) 0.098(3) Uani 1 1 d . U . . .
H8a' H 1.061082 0.320634 0.306395 0.147 Uiso 1 1 calc R . . . .
H8b' H 1.052493 0.343227 0.249025 0.147 Uiso 1 1 calc R . . . .
H8c' H 0.982233 0.268441 0.247267 0.147 Uiso 1 1 calc R . . . .
C9' C 1.2251(4) 0.3184(3) 0.2740(2) 0.0623(16) Uani 1 1 d . . . . .
H9a' H 1.240797 0.337083 0.316689 0.094 Uiso 1 1 calc R . . . .
H9b' H 1.260701 0.292945 0.263427 0.094 Uiso 1 1 calc R . . . .
H9c' H 1.234887 0.359274 0.259180 0.094 Uiso 1 1 calc R . . . .
C10' C 1.0938(7) 0.1796(6) 0.2740(4) 0.117(3) Uani 1 1 d . U . . .
H10a' H 1.110873 0.200961 0.316578 0.175 Uiso 1 1 calc R . . . .
H10b' H 1.032780 0.144955 0.258156 0.175 Uiso 1 1 calc R . . . .
H10c' H 1.129651 0.153947 0.264192 0.175 Uiso 1 1 calc R . . . .
C11' C 1.0741(5) 0.1160(4) 0.0574(3) 0.083(2) Uani 1 1 d . . . . .
H11a' H 1.110302 0.097144 0.039452 0.125 Uiso 1 1 calc R . . . .
H11b' H 1.028253 0.075687 0.061107 0.125 Uiso 1 1 calc R . . . .
H11c' H 1.047956 0.138715 0.032867 0.125 Uiso 1 1 calc R . . . .
C12' C 1.2330(6) 0.2572(5) 0.1229(5) 0.117(4) Uani 1 1 d . . . . .
H12a' H 1.265437 0.234835 0.103439 0.176 Uiso 1 1 calc R . . . .
H12b' H 1.210111 0.282627 0.099450 0.176 Uiso 1 1 calc R . . . .
H12c' H 1.271453 0.292226 0.161727 0.176 Uiso 1 1 calc R . . . .
C13' C 1.1897(5) 0.1387(4) 0.1743(4) 0.095(3) Uani 1 1 d . . . . .
H13a' H 1.223817 0.118914 0.154685 0.142 Uiso 1 1 calc R . . . .
H13b' H 1.227315 0.174154 0.213224 0.142 Uiso 1 1 calc R . . . .
H13c' H 1.143655 0.098905 0.178313 0.142 Uiso 1 1 calc R . . . .
C14' C 0.8839(4) 0.4505(3) 0.2017(3) 0.0680(18) Uani 1 1 d . . . . .
H14a' H 0.861656 0.452923 0.234508 0.102 Uiso 1 1 calc R . . . .
H14b' H 0.943286 0.454380 0.214583 0.102 Uiso 1 1 calc R . . . .
H14c' H 0.883529 0.490892 0.187716 0.102 Uiso 1 1 calc R . . . .
C15' C 0.8204(5) 0.2896(3) 0.1735(3) 0.0630(17) Uani 1 1 d . . . . .
H15a' H 0.804256 0.297386 0.208948 0.095 Uiso 1 1 calc R . . . .
H15b' H 0.780713 0.241146 0.145126 0.095 Uiso 1 1 calc R . . . .
H15c' H 0.879691 0.292934 0.183526 0.095 Uiso 1 1 calc R . . . .
C16' C 0.7002(3) 0.3538(4) 0.1260(3) 0.0639(17) Uani 1 1 d . . . . .
H16a' H 0.687744 0.362710 0.162811 0.096 Uiso 1 1 calc R . . . .
H16b' H 0.693575 0.390017 0.108417 0.096 Uiso 1 1 calc R . . . .
H16c' H 0.659875 0.304680 0.099022 0.096 Uiso 1 1 calc R . . . .
C17' C 0.8929(5) 0.3743(4) -0.0202(3) 0.078(2) Uani 1 1 d . . . . .
H17a' H 0.901902 0.409505 -0.040869 0.117 Uiso 1 1 calc R . . . .
H17b' H 0.947089 0.369326 -0.005670 0.117 Uiso 1 1 calc R . . . .
H17c' H 0.848030 0.326769 -0.047102 0.117 Uiso 1 1 calc R . . . .
C18' C 0.9438(6) 0.5000(3) 0.0865(3) 0.088(3) Uani 1 1 d . . . . .
H18a' H 0.948796 0.530882 0.062013 0.132 Uiso 1 1 calc R . . . .
H18b' H 0.928518 0.521277 0.119803 0.132 Uiso 1 1 calc R . . . .
H18c' H 0.999242 0.496898 0.100769 0.132 Uiso 1 1 calc R . . . .
C19' C 0.7612(6) 0.4221(5) 0.0104(5) 0.104(3) Uani 1 1 d . U . . .
H19a' H 0.776254 0.457297 -0.009872 0.157 Uiso 1 1 calc R . . . .
H19b' H 0.715205 0.375758 -0.017494 0.157 Uiso 1 1 calc R . . . .
H19c' H 0.740955 0.441343 0.041678 0.157 Uiso 1 1 calc R . . . .
C20' C 0.6453(3) 0.2092(3) -0.0440(2) 0.0406(10) Uani 1 1 d . . . . .
H20a' H 0.586740 0.198639 -0.068009 0.061 Uiso 1 1 calc R . . . .
H20b' H 0.642378 0.190241 -0.011728 0.061 Uiso 1 1 calc R . . . .
H20c' H 0.679861 0.262082 -0.028152 0.061 Uiso 1 1 calc R . . . .
C21' C 0.6911(4) 0.1995(4) -0.1531(2) 0.0555(14) Uani 1 1 d . . . . .
H21a' H 0.630687 0.188456 -0.173433 0.083 Uiso 1 1 calc R . . . .
H21b' H 0.725217 0.252415 -0.138235 0.083 Uiso 1 1 calc R . . . .
H21c' H 0.714321 0.175928 -0.180353 0.083 Uiso 1 1 calc R . . . .
C22' C 0.6266(4) 0.0631(3) -0.1220(3) 0.0650(17) Uani 1 1 d . . . . .
H22a' H 0.568013 0.054898 -0.144208 0.097 Uiso 1 1 calc R . . . .
H22b' H 0.650679 0.038742 -0.148031 0.097 Uiso 1 1 calc R . . . .
H22c' H 0.624347 0.043142 -0.090218 0.097 Uiso 1 1 calc R . . . .
C23' C 0.8430(6) 0.1335(6) -0.1606(3) 0.109(4) Uani 1 1 d . . . . .
H23a' H 0.878010 0.109337 -0.174673 0.163 Uiso 1 1 calc R . . . .
H23b' H 0.782099 0.105226 -0.185003 0.163 Uiso 1 1 calc R . . . .
H23c' H 0.862696 0.182757 -0.162876 0.163 Uiso 1 1 calc R . . . .
C24' C 0.9715(6) 0.1923(8) -0.0384(3) 0.153(6) Uani 1 1 d . . . . .
H24a' H 1.005754 0.169858 -0.055483 0.230 Uiso 1 1 calc R . . . .
H24b' H 0.989876 0.242712 -0.037978 0.230 Uiso 1 1 calc R . . . .
H24c' H 0.980202 0.192122 0.001790 0.230 Uiso 1 1 calc R . . . .
C25' C 0.8260(10) 0.0433(6) -0.0827(4) 0.175(7) Uani 1 1 d . . . . .
H25a' H 0.860463 0.022450 -0.101119 0.262 Uiso 1 1 calc R . . . .
H25b' H 0.837999 0.043598 -0.042347 0.262 Uiso 1 1 calc R . . . .
H25c' H 0.764343 0.013754 -0.104710 0.262 Uiso 1 1 calc R . . . .
N6' N 0.4519(2) 0.14426(18) 0.06836(15) 0.0291(7) Uani 1 1 d . . . . .
C26' C 0.5436(3) 0.1551(2) 0.1009(2) 0.0384(10) Uani 1 1 d . . . . .
H26a' H 0.575626 0.153315 0.072778 0.051 Uiso 1 1 calc R . . . .
H26b' H 0.573586 0.204353 0.131133 0.051 Uiso 1 1 calc R . . . .
C27' C 0.5474(3) 0.0992(3) 0.1300(2) 0.0431(11) Uani 1 1 d . . . . .
H27a' H 0.608014 0.109904 0.149741 0.065 Uiso 1 1 calc R . . . .
H27b' H 0.517388 0.101342 0.158816 0.065 Uiso 1 1 calc R . . . .
H27c' H 0.519432 0.050214 0.100357 0.065 Uiso 1 1 calc R . . . .
C28' C 0.4646(3) 0.2083(3) 0.0461(2) 0.0412(10) Uani 1 1 d . . . . .
H28a' H 0.502053 0.207769 0.021565 0.055 Uiso 1 1 calc R . . . .
H28b' H 0.495256 0.254310 0.080036 0.055 Uiso 1 1 calc R . . . .
C29' C 0.3807(4) 0.2076(3) 0.0105(3) 0.0577(14) Uani 1 1 d . . . . .
H29a' H 0.393878 0.250189 -0.002258 0.087 Uiso 1 1 calc R . . . .
H29b' H 0.350518 0.162854 -0.023818 0.087 Uiso 1 1 calc R . . . .
H29c' H 0.343713 0.209458 0.034731 0.087 Uiso 1 1 calc R . . . .
C30' C 0.3984(3) 0.1427(3) 0.1080(2) 0.0473(12) Uani 1 1 d . . . . .
H30a' H 0.389403 0.098684 0.119250 0.063 Uiso 1 1 calc R . . . .
H30b' H 0.340838 0.138189 0.085888 0.063 Uiso 1 1 calc R . . . .
C31' C 0.4376(4) 0.2099(3) 0.1639(2) 0.0514(13) Uani 1 1 d . . . . .
H31a' H 0.398746 0.204445 0.187131 0.077 Uiso 1 1 calc R . . . .
H31b' H 0.493868 0.214223 0.186880 0.077 Uiso 1 1 calc R . . . .
H31c' H 0.445209 0.253806 0.153453 0.077 Uiso 1 1 calc R . . . .
C32' C 0.4056(3) 0.0724(2) 0.0175(2) 0.0398(10) Uani 1 1 d . . . . .
H32a' H 0.345413 0.065711 -0.000491 0.053 Uiso 1 1 calc R . . . .
H32b' H 0.402790 0.032160 0.033067 0.053 Uiso 1 1 calc R . . . .
C33' C 0.4471(3) 0.0659(2) -0.02977(19) 0.0368(9) Uani 1 1 d . . . . .
H33a' H 0.413243 0.018112 -0.060668 0.055 Uiso 1 1 calc R . . . .
H33b' H 0.448743 0.104542 -0.046398 0.055 Uiso 1 1 calc R . . . .
H33c' H 0.506237 0.070922 -0.012771 0.055 Uiso 1 1 calc R . . . .
Ce1" Ce 0.26853(2) 0.22892(2) 0.75979(2) 0.04698(8) Uani 1 1 d . . . . .
N1" N 0.4201(3) 0.3273(2) 0.8205(2) 0.0531(12) Uani 1 1 d . . . . .
N2" N 0.3323(2) 0.3602(2) 0.76508(16) 0.0339(8) Uani 1 1 d . . . . .
N3" N 0.4806(2) 0.45019(18) 0.81762(15) 0.0290(7) Uani 1 1 d . . . . .
N4" N 0.3181(3) 0.1303(3) 0.7323(2) 0.0672(11) Uani 1 1 d . U . . .
N5" N 0.1555(3) 0.1828(2) 0.7979(2) 0.0472(10) Uani 1 1 d . . . . .
Cl1" Cl 0.1597(2) 0.19582(16) 0.65198(13) 0.0678(10) Uani 0.5 1 d . . P . .
Cl1* Cl 0.12341(18) 0.2273(2) 0.67334(14) 0.0650(9) Uani 0.5 1 d . . P . .
Si1" Si 0.54177(8) 0.46561(10) 0.77141(6) 0.0513(4) Uani 1 1 d . . . . .
Si2" Si 0.50223(11) 0.51799(8) 0.88253(7) 0.0489(3) Uani 1 1 d . . . . .
Si3" Si 0.34056(17) 0.12160(12) 0.66951(10) 0.0998(9) Uani 1 1 d . U . . .
Si4" Si 0.32159(11) 0.07258(9) 0.77042(9) 0.0630(4) Uani 1 1 d . U . . .
Si5" Si 0.06226(9) 0.10564(8) 0.75582(9) 0.0576(4) Uani 1 1 d . . . . .
Si6" Si 0.16581(10) 0.23838(12) 0.86321(7) 0.0687(6) Uani 1 1 d . . . . .
C1" C 0.4110(2) 0.3792(2) 0.80127(17) 0.0273(8) Uani 1 1 d . . . . .
C2" C 0.5042(5) 0.3375(3) 0.8600(3) 0.085(3) Uani 1 1 d . . . . .
H2" H 0.545889 0.389484 0.871484 0.112 Uiso 1 1 calc R . . . .
C3" C 0.5411(6) 0.2894(6) 0.8307(5) 0.117(3) Uani 1 1 d . U . . .
H3A" H 0.596440 0.297606 0.858004 0.175 Uiso 1 1 calc R . . . .
H3B" H 0.500744 0.238132 0.818764 0.175 Uiso 1 1 calc R . . . .
H3C" H 0.550400 0.300796 0.796122 0.175 Uiso 1 1 calc R . . . .
C4" C 0.4919(6) 0.3225(5) 0.9152(4) 0.109(3) Uani 1 1 d . U . . .
H4a" H 0.547257 0.329205 0.941386 0.164 Uiso 1 1 calc R . . . .
H4b" H 0.470965 0.356502 0.935081 0.164 Uiso 1 1 calc R . . . .
H4c" H 0.449497 0.272242 0.904517 0.164 Uiso 1 1 calc R . . . .
C5" C 0.3081(4) 0.4109(3) 0.7410(3) 0.0558(14) Uani 1 1 d . . . . .
H5" H 0.355108 0.461192 0.761701 0.074 Uiso 1 1 calc R . . . .
C6" C 0.2944(3) 0.3901(3) 0.6754(3) 0.0555(14) Uani 1 1 d . . . . .
H6a" H 0.278167 0.425134 0.660627 0.083 Uiso 1 1 calc R . . . .
H6b" H 0.348033 0.390889 0.668834 0.083 Uiso 1 1 calc R . . . .
H6c" H 0.248068 0.340968 0.654857 0.083 Uiso 1 1 calc R . . . .
C7" C 0.2249(5) 0.4101(6) 0.7521(4) 0.100(3) Uani 1 1 d . U . . .
H7a" H 0.207594 0.443997 0.736173 0.150 Uiso 1 1 calc R . . . .
H7b" H 0.178917 0.360700 0.732836 0.150 Uiso 1 1 calc R . . . .
H7c" H 0.234974 0.425265 0.794252 0.150 Uiso 1 1 calc R . . . .
C8" C 0.5169(5) 0.3773(5) 0.7148(3) 0.084(2) Uani 1 1 d . U . . .
H8a" H 0.551439 0.386470 0.689090 0.126 Uiso 1 1 calc R . . . .
H8b" H 0.531014 0.344642 0.733936 0.126 Uiso 1 1 calc R . . . .
H8c" H 0.455255 0.354508 0.691492 0.126 Uiso 1 1 calc R . . . .
C9" C 0.6588(3) 0.5070(4) 0.8148(3) 0.0620(16) Uani 1 1 d . . . . .
H9a" H 0.693001 0.515631 0.788878 0.093 Uiso 1 1 calc R . . . .
H9b" H 0.673116 0.553531 0.844828 0.093 Uiso 1 1 calc R . . . .
H9c" H 0.672109 0.473777 0.833635 0.093 Uiso 1 1 calc R . . . .
C10" C 0.5233(5) 0.5290(5) 0.7329(4) 0.088(2) Uani 1 1 d . U . . .
H10a" H 0.559528 0.535061 0.707893 0.132 Uiso 1 1 calc R . . . .
H10b" H 0.462272 0.508624 0.708695 0.132 Uiso 1 1 calc R . . . .
H10c" H 0.538536 0.576595 0.761787 0.132 Uiso 1 1 calc R . . . .
C11" C 0.4095(6) 0.4976(4) 0.9088(4) 0.098(3) Uani 1 1 d . . . . .
H11a" H 0.423408 0.536565 0.945403 0.146 Uiso 1 1 calc R . . . .
H11b" H 0.359074 0.494177 0.879364 0.146 Uiso 1 1 calc R . . . .
H11c" H 0.396337 0.451001 0.915828 0.146 Uiso 1 1 calc R . . . .
C12" C 0.5997(7) 0.5330(5) 0.9427(3) 0.113(4) Uani 1 1 d . . . . .
H12a" H 0.608236 0.571689 0.977902 0.169 Uiso 1 1 calc R . . . .
H12b" H 0.590901 0.487687 0.951221 0.169 Uiso 1 1 calc R . . . .
H12c" H 0.650787 0.547411 0.930474 0.169 Uiso 1 1 calc R . . . .
C13" C 0.5232(5) 0.6066(3) 0.8711(4) 0.087(3) Uani 1 1 d . . . . .
H13a" H 0.535314 0.644244 0.907995 0.131 Uiso 1 1 calc R . . . .
H13b" H 0.573214 0.620103 0.857580 0.131 Uiso 1 1 calc R . . . .
H13c" H 0.472290 0.602385 0.841578 0.131 Uiso 1 1 calc R . . . .
C14" C 0.4466(8) 0.1088(8) 0.6750(6) 0.167(5) Uani 1 1 d . U . . .
H14a" H 0.456862 0.104018 0.637532 0.250 Uiso 1 1 calc R . . . .
H14b" H 0.494910 0.151274 0.705807 0.250 Uiso 1 1 calc R . . . .
H14c" H 0.441764 0.064635 0.684565 0.250 Uiso 1 1 calc R . . . .
C15" C 0.3386(12) 0.2003(8) 0.6459(6) 0.196(6) Uani 1 1 d . U . . .
H15a" H 0.351693 0.195557 0.609310 0.293 Uiso 1 1 calc R . . . .
H15b" H 0.281129 0.200543 0.639741 0.293 Uiso 1 1 calc R . . . .
H15c" H 0.382046 0.246001 0.676259 0.293 Uiso 1 1 calc R . . . .
C16" C 0.2599(6) 0.0412(4) 0.6066(3) 0.092(3) Uani 1 1 d . U . . .
H16a" H 0.286109 0.009720 0.593150 0.137 Uiso 1 1 d R . . . .
H16b" H 0.212390 0.016069 0.617520 0.137 Uiso 1 1 d R . . . .
H16c" H 0.238900 0.057640 0.575130 0.137 Uiso 1 1 d R . . . .
C17" C 0.2899(5) 0.0959(4) 0.8362(3) 0.0664(15) Uani 1 1 d . U . . .
H17a" H 0.292707 0.061704 0.856950 0.100 Uiso 1 1 calc R . . . .
H17b" H 0.329582 0.145786 0.862071 0.100 Uiso 1 1 calc R . . . .
H17c" H 0.230746 0.092704 0.824280 0.100 Uiso 1 1 calc R . . . .
C18" C 0.4334(6) 0.0777(5) 0.8053(5) 0.102(2) Uani 1 1 d . U . . .
H18a" H 0.428706 0.042684 0.826061 0.154 Uiso 1 1 calc R . . . .
H18b" H 0.458417 0.065928 0.774748 0.154 Uiso 1 1 calc R . . . .
H18c" H 0.470685 0.127178 0.832930 0.154 Uiso 1 1 calc R . . . .
C19" C 0.2557(7) -0.0265(4) 0.7267(4) 0.110(3) Uani 1 1 d . U . . .
H19a" H 0.261336 -0.055647 0.751814 0.165 Uiso 1 1 calc R . . . .
H19b" H 0.194802 -0.035133 0.711154 0.165 Uiso 1 1 calc R . . . .
H19c" H 0.276428 -0.040483 0.694228 0.165 Uiso 1 1 calc R . . . .
C20" C 0.0773(5) 0.0429(4) 0.6962(4) 0.102(3) Uani 1 1 d . . . . .
H20a" H 0.022371 0.000284 0.673983 0.153 Uiso 1 1 calc R . . . .
H20b" H 0.096576 0.068402 0.670045 0.153 Uiso 1 1 calc R . . . .
H20c" H 0.121021 0.026792 0.713111 0.153 Uiso 1 1 calc R . . . .
C21" C 0.0177(6) 0.0495(5) 0.8002(5) 0.119(4) Uani 1 1 d . . . . .
H21a" H -0.035036 0.006461 0.774452 0.178 Uiso 1 1 calc R . . . .
H21b" H 0.060855 0.033896 0.818605 0.178 Uiso 1 1 calc R . . . .
H21c" H 0.004074 0.079080 0.830531 0.178 Uiso 1 1 calc R . . . .
C22" C -0.0281(5) 0.1264(5) 0.7219(4) 0.093(2) Uani 1 1 d . U . . .
H22a" H -0.079048 0.080704 0.698668 0.139 Uiso 1 1 calc R . . . .
H22b" H -0.041729 0.155387 0.752584 0.139 Uiso 1 1 calc R . . . .
H22c" H -0.011436 0.154146 0.696481 0.139 Uiso 1 1 calc R . . . .
C23" C 0.2729(8) 0.3129(7) 0.8893(5) 0.151(4) Uani 1 1 d . U . . .
H23a" H 0.281908 0.346807 0.927420 0.227 Uiso 1 1 calc R . . . .
H23b" H 0.316919 0.293174 0.893419 0.227 Uiso 1 1 calc R . . . .
H23c" H 0.277409 0.338825 0.861276 0.227 Uiso 1 1 calc R . . . .
C24" C 0.1693(6) 0.1921(5) 0.9207(4) 0.092(2) Uani 1 1 d . U . . .
H24a" H 0.175339 0.225804 0.958017 0.138 Uiso 1 1 calc R . . . .
H24b" H 0.115675 0.148052 0.907995 0.138 Uiso 1 1 calc R . . . .
H24c" H 0.218773 0.178823 0.925703 0.138 Uiso 1 1 calc R . . . .
C25" C 0.0776(6) 0.2712(4) 0.8628(4) 0.089(2) Uani 1 1 d . U . . .
H25a" H 0.088762 0.302949 0.902306 0.133 Uiso 1 1 calc R . . . .
H25b" H 0.076007 0.298643 0.835818 0.133 Uiso 1 1 calc R . . . .
H25c" H 0.021786 0.229189 0.850020 0.133 Uiso 1 1 calc R . . . .
N6" N 0.0206(3) 0.2271(3) 0.50193(17) 0.0444(9) Uani 1 1 d . . . . .
C26" C 0.1147(3) 0.2400(3) 0.5230(3) 0.0501(13) Uani 1 1 d . . . . .
H26a" H 0.120045 0.195127 0.502998 0.067 Uiso 1 1 calc R . . . .
H26b" H 0.131938 0.247633 0.565382 0.067 Uiso 1 1 calc R . . . .
C27" C 0.1790(4) 0.3045(4) 0.5136(3) 0.0664(17) Uani 1 1 d . . . . .
H27a" H 0.237650 0.307693 0.528852 0.100 Uiso 1 1 calc R . . . .
H27b" H 0.164212 0.297124 0.471714 0.100 Uiso 1 1 calc R . . . .
H27c" H 0.176145 0.349805 0.534305 0.100 Uiso 1 1 calc R . . . .
C28" C -0.0271(3) 0.1626(3) 0.5177(2) 0.0497(12) Uani 1 1 d . . . . .
H28a" H -0.015946 0.120656 0.498354 0.066 Uiso 1 1 calc R . . . .
H28b" H -0.002723 0.174712 0.560497 0.066 Uiso 1 1 calc R . . . .
C29" C -0.1235(4) 0.1391(3) 0.5014(3) 0.0596(15) Uani 1 1 d . . . . .
H29a" H -0.148566 0.097133 0.513339 0.089 Uiso 1 1 calc R . . . .
H29b" H -0.135739 0.179545 0.521231 0.089 Uiso 1 1 calc R . . . .
H29c" H -0.148995 0.125353 0.458932 0.089 Uiso 1 1 calc R . . . .
C30" C -0.0105(4) 0.2137(4) 0.4363(2) 0.0613(15) Uani 1 1 d . . . . .
H30a" H -0.071539 0.207385 0.424265 0.082 Uiso 1 1 calc R . . . .
H30b" H 0.024114 0.257668 0.429071 0.082 Uiso 1 1 calc R . . . .
C31" C -0.0043(5) 0.1484(4) 0.3986(3) 0.079(2) Uani 1 1 d . . . . .
H31a" H -0.025323 0.143639 0.357394 0.118 Uiso 1 1 calc R . . . .
H31b" H 0.056144 0.154639 0.409340 0.118 Uiso 1 1 calc R . . . .
H31c" H -0.039671 0.104271 0.404526 0.118 Uiso 1 1 calc R . . . .
C32" C 0.0061(3) 0.2935(3) 0.5303(2) 0.0469(11) Uani 1 1 d . . . . .
H32a" H 0.039762 0.334692 0.519654 0.062 Uiso 1 1 calc R . . . .
H32b" H -0.055868 0.282824 0.513446 0.062 Uiso 1 1 calc R . . . .
C33" C 0.0302(3) 0.3175(3) 0.5952(2) 0.0533(13) Uani 1 1 d . . . . .
H33a" H 0.018535 0.360451 0.609227 0.080 Uiso 1 1 calc R . . . .
H33b" H -0.003978 0.277835 0.606421 0.080 Uiso 1 1 calc R . . . .
H33c" H 0.091902 0.329839 0.612645 0.080 Uiso 1 1 calc R . . . .
C34 C 0.0452(6) 0.0222(9) 0.5400(5) 0.089(5) Uani 0.5 1 d D . P . .
H34a H 0.074542 -0.003334 0.559869 0.118 Uiso 0.5 1 calc R . P . .
H34b H 0.068603 0.073532 0.566157 0.118 Uiso 0.5 1 calc R . P . .
Cl2 Cl 0.06785(19) 0.02014(15) 0.47298(13) 0.1155(9) Uani 1 1 d D . . . .
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
N1 Ce1 N2 52.48(10) . . ?
N1 Ce1 Cl1 135.14(7) . . ?
N2 Ce1 Cl1 83.68(7) . . ?
N4 Ce1 N1 96.72(11) . . ?
N4 Ce1 N2 121.58(12) . . ?
N4 Ce1 Cl1 116.76(10) . . ?
N5 Ce1 N1 116.52(11) . . ?
N5 Ce1 N2 131.54(11) . . ?
N5 Ce1 N4 105.87(12) . . ?
N5 Ce1 Cl1 83.60(8) . . ?
C1 N1 Ce1 95.7(2) . . ?
C1 N1 C2 121.6(3) . . ?
C2 N1 Ce1 141.8(2) . . ?
C1 N2 Ce1 95.6(2) . . ?
C1 N2 C5 121.3(3) . . ?
C5 N2 Ce1 143.0(2) . . ?
Si2 N3 Si1 122.66(19) . . ?
C1 N3 Si1 116.6(3) . . ?
C1 N3 Si2 120.7(3) . . ?
Si3 N4 Ce1 113.6(2) . . ?
Si3 N4 Si4 122.6(2) . . ?
Si4 N4 Ce1 123.8(2) . . ?
Si5 N5 Ce1 119.31(17) . . ?
Si6 N5 Ce1 115.70(16) . . ?
Si6 N5 Si5 124.1(2) . . ?
N3 Si1 C8 110.4(2) . . ?
N3 Si1 C9 112.2(2) . . ?
N3 Si1 C10 111.4(2) . . ?
C8 Si1 C9 106.6(3) . . ?
C8 Si1 C10 107.8(3) . . ?
C10 Si1 C9 108.3(3) . . ?
N3 Si2 C11 110.9(2) . . ?
N3 Si2 C12 109.5(3) . . ?
N3 Si2 C13 111.5(3) . . ?
C11 Si2 C12 111.0(4) . . ?
C11 Si2 C13 107.6(3) . . ?
C12 Si2 C13 106.2(3) . . ?
N4 Si3 C14 114.5(3) . . ?
N4 Si3 C15 108.8(2) . . ?
N4 Si3 C16 115.2(3) . . ?
C14 Si3 C15 105.7(3) . . ?
C16 Si3 C14 106.5(3) . . ?
C16 Si3 C15 105.4(3) . . ?
N4 Si4 C17 111.2(2) . . ?
N4 Si4 C18 113.5(3) . . ?
N4 Si4 C19 115.3(2) . . ?
C17 Si4 C18 107.3(3) . . ?
C17 Si4 C19 105.2(3) . . ?
C19 Si4 C18 103.5(3) . . ?
N5 Si5 C20 111.60(19) . . ?
N5 Si5 C21 111.5(2) . . ?
N5 Si5 C22 115.7(2) . . ?
C20 Si5 C21 107.9(3) . . ?
C20 Si5 C22 102.8(2) . . ?
C22 Si5 C21 106.8(2) . . ?
N5 Si6 C23 108.0(2) . . ?
N5 Si6 C24 113.8(2) . . ?
N5 Si6 C25 115.3(2) . . ?
C23 Si6 C25 106.0(2) . . ?
C24 Si6 C23 107.8(3) . . ?
C24 Si6 C25 105.4(3) . . ?
N1 C1 N3 121.7(3) . . ?
N2 C1 N1 115.8(3) . . ?
N2 C1 N3 122.5(3) . . ?
N1 C2 C3 110.9(4) . . ?
N1 C2 C4 109.9(3) . . ?
C4 C2 C3 110.2(4) . . ?
N2 C5 C6 111.5(4) . . ?
N2 C5 C7 109.5(3) . . ?
C6 C5 C7 109.4(4) . . ?
C26 N6 C28 106.5(3) . . ?
C26 N6 C32 111.5(4) . . ?
C30 N6 C26 110.5(3) . . ?
C30 N6 C28 111.2(4) . . ?
C30 N6 C32 106.4(3) . . ?
C32 N6 C28 110.9(3) . . ?
C27 C26 N6 114.9(4) . . ?
C29 C28 N6 115.6(4) . . ?
N6 C30 C31 114.8(4) . . ?
C33 C32 N6 115.5(4) . . ?
N1' Ce1' N2' 52.29(11) . . ?
N1' Ce1' Cl1' 134.48(9) . . ?
N2' Ce1' Cl1' 83.41(8) . . ?
N4' Ce1' N1' 95.14(11) . . ?
N4' Ce1' N2' 132.51(11) . . ?
N4' Ce1' Cl1' 110.94(8) . . ?
N5' Ce1' N1' 120.40(13) . . ?
N5' Ce1' N2' 118.93(12) . . ?
N5' Ce1' N4' 107.04(13) . . ?
N5' Ce1' Cl1' 87.61(9) . . ?
C1' N1' Ce1' 96.6(2) . . ?
C1' N1' C2' 121.8(4) . . ?
C2' N1' Ce1' 141.2(3) . . ?
C1' N2' Ce1' 95.8(3) . . ?
C1' N2' C5' 122.2(4) . . ?
C5' N2' Ce1' 141.9(3) . . ?
Si1' N3' Si2' 121.8(2) . . ?
C1' N3' Si1' 120.2(3) . . ?
C1' N3' Si2' 117.9(3) . . ?
Si3' N4' Ce1' 110.24(17) . . ?
Si3' N4' Si4' 123.0(2) . . ?
Si4' N4' Ce1' 126.72(19) . . ?
Si5' N5' Ce1' 120.51(18) . . ?
Si6' N5' Ce1' 116.4(2) . . ?
Si6' N5' Si5' 120.6(2) . . ?
N3' Si1' C8' 111.0(3) . . ?
N3' Si1' C9' 110.1(2) . . ?
N3' Si1' C10' 112.3(4) . . ?
C8' Si1' C9' 108.7(3) . . ?
C8' Si1' C10' 107.3(5) . . ?
C9' Si1' C10' 107.3(4) . . ?
N3' Si2' C11' 111.6(2) . . ?
N3' Si2' C12' 112.2(3) . . ?
N3' Si2' C13' 110.1(3) . . ?
C11' Si2' C12' 108.6(5) . . ?
C11' Si2' C13' 107.4(3) . . ?
C13' Si2' C12' 106.6(5) . . ?
N4' Si3' C14' 116.6(3) . . ?
N4' Si3' C15' 108.6(2) . . ?
N4' Si3' C16' 113.2(2) . . ?
C14' Si3' C15' 104.9(3) . . ?
C16' Si3' C14' 106.2(3) . . ?
C16' Si3' C15' 106.6(3) . . ?
N4' Si4' C17' 110.6(2) . . ?
N4' Si4' C18' 114.9(3) . . ?
N4' Si4' C19' 115.0(3) . . ?
C17' Si4' C19' 105.5(4) . . ?
C18' Si4' C17' 105.2(3) . . ?
C18' Si4' C19' 104.8(4) . . ?
N5' Si5' C20' 112.1(2) . . ?
N5' Si5' C21' 113.8(2) . . ?
N5' Si5' C22' 110.5(3) . . ?
C20' Si5' C22' 108.0(3) . . ?
C21' Si5' C20' 105.1(3) . . ?
C21' Si5' C22' 106.9(3) . . ?
N5' Si6' C23' 115.5(3) . . ?
N5' Si6' C24' 107.8(3) . . ?
N5' Si6' C25' 112.8(5) . . ?
C23' Si6' C25' 105.5(5) . . ?
C24' Si6' C23' 108.0(4) . . ?
C24' Si6' C25' 106.7(6) . . ?
N1' C1' N2' 115.3(4) . . ?
N1' C1' N3' 122.4(3) . . ?
N2' C1' N3' 122.2(4) . . ?
N1' C2' C3' 106.2(5) . . ?
N1' C2' C3* 116.6(6) . . ?
N1' C2' C4* 103.9(5) . . ?
C4' C2' N1' 116.1(6) . . ?
C4' C2' C3' 103.7(7) . . ?
C3* C2' C4* 98.0(8) . . ?
N2' C5' C6' 110.9(4) . . ?
N2' C5' C7' 110.2(4) . . ?
C6' C5' C7' 109.5(5) . . ?
C28' N6' C26' 104.8(3) . . ?
C30' N6' C26' 111.3(4) . . ?
C30' N6' C28' 112.1(4) . . ?
C30' N6' C32' 107.3(3) . . ?
C32' N6' C26' 111.0(3) . . ?
C32' N6' C28' 110.4(3) . . ?
C27' C26' N6' 114.6(4) . . ?
N6' C28' C29' 114.1(4) . . ?
N6' C30' C31' 114.8(4) . . ?
N6' C32' C33' 114.9(4) . . ?
N1" Ce1" Cl1" 133.95(12) . . ?
N1" Ce1" Cl1* 132.69(11) . . ?
N2" Ce1" N1" 51.79(12) . . ?
N2" Ce1" Cl1" 88.65(10) . . ?
N2" Ce1" Cl1* 80.98(11) . . ?
N4" Ce1" N1" 94.66(16) . . ?
N4" Ce1" N2" 130.33(14) . . ?
N4" Ce1" Cl1" 95.92(16) . . ?
N4" Ce1" Cl1* 117.86(16) . . ?
N5" Ce1" N1" 125.15(17) . . ?
N5" Ce1" N2" 122.77(14) . . ?
N5" Ce1" N4" 106.22(16) . . ?
N5" Ce1" Cl1" 94.25(14) . . ?
N5" Ce1" Cl1* 79.88(11) . . ?
Cl1" Ce1" Cl1* 23.63(10) . . ?
C1" N1" Ce1" 96.5(3) . . ?
C1" N1" C2" 121.8(4) . . ?
C2" N1" Ce1" 141.3(3) . . ?
C1" N2" Ce1" 97.7(3) . . ?
C1" N2" C5" 122.4(4) . . ?
C5" N2" Ce1" 140.0(3) . . ?
Si2" N3" Si1" 121.5(2) . . ?
C1" N3" Si1" 118.9(3) . . ?
C1" N3" Si2" 119.6(3) . . ?
Si3" N4" Ce1" 113.6(3) . . ?
Si3" N4" Si4" 122.9(4) . . ?
Si4" N4" Ce1" 123.3(3) . . ?
Si5" N5" Ce1" 121.4(3) . . ?
Si6" N5" Ce1" 115.1(2) . . ?
Si6" N5" Si5" 122.6(3) . . ?
Cl1* Cl1" Ce1" 88.9(2) . . ?
Cl1" Cl1* Ce1" 67.51(19) . . ?
N3" Si1" C8" 110.0(3) . . ?
N3" Si1" C9" 109.6(2) . . ?
N3" Si1" C10" 114.0(3) . . ?
C8" Si1" C10" 108.0(4) . . ?
C9" Si1" C8" 108.3(3) . . ?
C9" Si1" C10" 106.8(3) . . ?
N3" Si2" C11" 111.2(3) . . ?
N3" Si2" C12" 113.6(3) . . ?
N3" Si2" C13" 110.4(3) . . ?
C11" Si2" C12" 108.3(5) . . ?
C11" Si2" C13" 106.7(4) . . ?
C13" Si2" C12" 106.4(4) . . ?
N4" Si3" C14" 112.5(5) . . ?
N4" Si3" C15" 109.0(5) . . ?
N4" Si3" C16" 114.8(3) . . ?
C15" Si3" C14" 113.5(7) . . ?
C16" Si3" C14" 103.1(5) . . ?
C16" Si3" C15" 103.6(6) . . ?
N4" Si4" C17" 111.8(3) . . ?
N4" Si4" C18" 115.6(4) . . ?
N4" Si4" C19" 114.8(4) . . ?
C17" Si4" C18" 100.5(4) . . ?
C17" Si4" C19" 109.0(4) . . ?
C19" Si4" C18" 104.0(5) . . ?
N5" Si5" C20" 113.4(3) . . ?
N5" Si5" C21" 112.6(4) . . ?
N5" Si5" C22" 113.1(3) . . ?
C20" Si5" C21" 106.1(5) . . ?
C22" Si5" C20" 107.3(4) . . ?
C22" Si5" C21" 103.7(5) . . ?
N5" Si6" C23" 106.5(4) . . ?
N5" Si6" C24" 111.6(4) . . ?
N5" Si6" C25" 115.1(3) . . ?
C23" Si6" C24" 104.1(5) . . ?
C23" Si6" C25" 112.8(6) . . ?
C25" Si6" C24" 106.4(4) . . ?
N1" C1" N2" 113.9(4) . . ?
N1" C1" N3" 123.1(4) . . ?
N2" C1" N3" 123.0(4) . . ?
N1" C2" C3" 111.8(6) . . ?
N1" C2" C4" 109.2(7) . . ?
C3" C2" C4" 110.5(7) . . ?
N2" C5" C6" 111.4(5) . . ?
N2" C5" C7" 108.3(6) . . ?
C7" C5" C6" 110.1(5) . . ?
C26" N6" C30" 110.7(4) . . ?
C26" N6" C32" 111.9(4) . . ?
C28" N6" C26" 105.4(4) . . ?
C28" N6" C30" 113.0(5) . . ?
C28" N6" C32" 111.2(4) . . ?
C32" N6" C30" 104.9(4) . . ?
N6" C26" C27" 116.5(4) . . ?
C29" C28" N6" 115.5(5) . . ?
C31" C30" N6" 114.5(5) . . ?
C33" C32" N6" 115.6(4) . . ?
Cl2 C34 Cl2 111.5(6) 2_556 . ?
C34 Cl2 C34 68.5(6) 2_556 . ?
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 N1 2.546(3) . ?
Ce1 N2 2.552(3) . ?
Ce1 N4 2.419(4) . ?
Ce1 N5 2.387(3) . ?
Ce1 Cl1 2.8184(9) . ?
N1 C1 1.335(5) . ?
N1 C2 1.464(5) . ?
N2 C1 1.326(5) . ?
N2 C5 1.467(5) . ?
N3 Si1 1.758(4) . ?
N3 Si2 1.748(4) . ?
N3 C1 1.453(5) . ?
N4 Si3 1.693(4) . ?
N4 Si4 1.717(4) . ?
N5 Si5 1.710(3) . ?
N5 Si6 1.699(4) . ?
Si1 C8 1.856(6) . ?
Si1 C9 1.877(5) . ?
Si1 C10 1.867(5) . ?
Si2 C11 1.824(6) . ?
Si2 C12 1.855(6) . ?
Si2 C13 1.885(6) . ?
Si3 C14 1.881(5) . ?
Si3 C15 1.884(6) . ?
Si3 C16 1.880(6) . ?
Si4 C17 1.864(6) . ?
Si4 C18 1.893(5) . ?
Si4 C19 1.887(6) . ?
Si5 C20 1.869(5) . ?
Si5 C21 1.890(5) . ?
Si5 C22 1.880(4) . ?
Si6 C23 1.883(5) . ?
Si6 C24 1.878(6) . ?
Si6 C25 1.884(5) . ?
C2 C3 1.528(6) . ?
C2 C4 1.525(6) . ?
C5 C6 1.522(7) . ?
C5 C7 1.522(6) . ?
N6 C26 1.515(6) . ?
N6 C28 1.527(5) . ?
N6 C30 1.512(5) . ?
N6 C32 1.519(5) . ?
C26 C27 1.512(7) . ?
C28 C29 1.508(7) . ?
C30 C31 1.515(6) . ?
C32 C33 1.507(7) . ?
Ce1' N1' 2.529(3) . ?
Ce1' N2' 2.544(4) . ?
Ce1' N4' 2.422(3) . ?
Ce1' N5' 2.384(4) . ?
Ce1' Cl1' 2.8054(10) . ?
N1' C1' 1.322(5) . ?
N1' C2' 1.458(5) . ?
N2' C1' 1.324(5) . ?
N2' C5' 1.458(6) . ?
N3' Si1' 1.749(4) . ?
N3' Si2' 1.750(4) . ?
N3' C1' 1.450(5) . ?
N4' Si3' 1.704(4) . ?
N4' Si4' 1.705(4) . ?
N5' Si5' 1.691(4) . ?
N5' Si6' 1.685(4) . ?
Si1' C8' 1.841(8) . ?
Si1' C9' 1.857(6) . ?
Si1' C10' 1.880(9) . ?
Si2' C11' 1.843(7) . ?
Si2' C12' 1.875(8) . ?
Si2' C13' 1.850(7) . ?
Si3' C14' 1.875(5) . ?
Si3' C15' 1.881(6) . ?
Si3' C16' 1.872(5) . ?
Si4' C17' 1.860(7) . ?
Si4' C18' 1.859(6) . ?
Si4' C19' 1.862(8) . ?
Si5' C20' 1.881(5) . ?
Si5' C21' 1.876(5) . ?
Si5' C22' 1.884(6) . ?
Si6' C23' 1.878(7) . ?
Si6' C24' 1.856(10) . ?
Si6' C25' 1.883(11) . ?
C2' C3' 1.613(8) . ?
C2' C4' 1.456(8) . ?
C2' C3* 1.463(8) . ?
C2' C4* 1.609(9) . ?
C5' C6' 1.514(8) . ?
C5' C7' 1.528(7) . ?
N6' C26' 1.532(5) . ?
N6' C28' 1.523(6) . ?
N6' C30' 1.502(6) . ?
N6' C32' 1.518(5) . ?
C26' C27' 1.518(7) . ?
C28' C29' 1.524(7) . ?
C30' C31' 1.533(7) . ?
C32' C33' 1.519(6) . ?
Ce1" N1" 2.553(4) . ?
Ce1" N2" 2.522(4) . ?
Ce1" N4" 2.482(6) . ?
Ce1" N5" 2.385(4) . ?
Ce1" Cl1" 2.694(3) . ?
Ce1" Cl1* 2.916(3) . ?
N1" C1" 1.318(6) . ?
N1" C2" 1.485(7) . ?
N2" C1" 1.326(5) . ?
N2" C5" 1.458(6) . ?
N3" Si1" 1.750(4) . ?
N3" Si2" 1.738(4) . ?
N3" C1" 1.444(5) . ?
N4" Si3" 1.682(5) . ?
N4" Si4" 1.702(6) . ?
N5" Si5" 1.725(5) . ?
N5" Si6" 1.687(5) . ?
Cl1" Cl1* 1.169(5) . ?
Si1" C8" 1.867(7) . ?
Si1" C9" 1.857(5) . ?
Si1" C10" 1.870(7) . ?
Si2" C11" 1.834(7) . ?
Si2" C12" 1.873(8) . ?
Si2" C13" 1.850(7) . ?
Si3" C14" 1.930(13) . ?
Si3" C15" 1.867(16) . ?
Si3" C16" 1.844(7) . ?
Si4" C17" 1.854(7) . ?
Si4" C18" 1.901(9) . ?
Si4" C19" 1.870(7) . ?
Si5" C20" 1.858(8) . ?
Si5" C21" 1.889(9) . ?
Si5" C22" 1.845(7) . ?
Si6" C23" 1.821(12) . ?
Si6" C24" 1.906(8) . ?
Si6" C25" 1.876(8) . ?
C2" C3" 1.494(12) . ?
C2" C4" 1.527(12) . ?
C5" C6" 1.530(8) . ?
C5" C7" 1.528(10) . ?
N6" C26" 1.510(6) . ?
N6" C28" 1.509(7) . ?
N6" C30" 1.529(6) . ?
N6" C32" 1.518(7) . ?
C26" C27" 1.531(8) . ?
C28" C29" 1.506(7) . ?
C30" C31" 1.505(9) . ?
C32" C33" 1.490(7) . ?
C34 Cl2 1.778(9) 2_556 ?
C34 Cl2 1.795(9) . ?
