# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_4638
_database_code_depnum_ccdc_archive 'CCDC 1965035'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 2-Cl-

# CCDC Deposition No. 1965035

# start Validation Reply Form
_vrf_PLAT220_4638                
;
PROBLEM: 
NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.3 Ratio
NonSolvent Resd 2 C Ueq(max)/Ueq(min) Range 7.2 Ratio

RESPONSE: This test compares the size of the equivalent isotropic
thermal parameter of each element type in the structure. It is to be
expected that atoms on the periphery of a molecule would have more thermal
motion than an interior atom. In this case the peripheral carbon atoms 
are in isopropyl groups and trimethyl silyl groups. There ia actually
only one carbon that could be described as an interior atom (C1) and
being bound to three nitrogen atoms would undergo less thermal motion.

;
_vrf_PLAT230_4638                
;
PROBLEM:
Hirshfeld Test Diff for Si4' --C19' . 8.3 s.u.  
Hirshfeld Test Diff for Si3" --C15" . 7.8 s.u.  
Hirshfeld Test Diff for Si6" --C23" . 13.7 s.u.  
Hirshfeld Test Diff for Si6" --C24" . 7.2 s.u.  

RESPONSE:
This test compares the magnitude of thermal vibration along the direction
of a bond (might be considered as "bond stretching"). Carbon atoms bound to
the heavier silicon atom would be expected to undergo a larger magnitude of
thermal vibration in all directions, in general.

;
# end Validation Reply Form

_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4036(7)
_cell_length_b                   20.6957(8)
_cell_length_c                   24.9538(10)
_cell_angle_alpha                103.801(2)
_cell_angle_beta                 102.939(2)
_cell_angle_gamma                109.687(2)
_cell_volume                     7749.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.768
_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
_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_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_source                   'sealed tube'
_reflns_number_gt                31429
_reflns_number_total             36082
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.081
_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
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual

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_
_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) . ?

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 . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4915
_database_code_depnum_ccdc_archive 'CCDC 1965036'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2020-10-23 deposited with the CCDC.	2020-12-09 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound [3+][BArF4]

# CCDC Deposition No. 1965036

_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C32 H82 Ce N7 Si6, C32 H12 B F24'
_chemical_formula_sum            'C64 H94 B Ce F24 N7 Si6'
_chemical_formula_weight         1736.93

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.6937(17)
_cell_length_b                   18.0533(16)
_cell_length_c                   26.789(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.191(3)
_cell_angle_gamma                90
_cell_volume                     9038.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      3.14
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            477588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                17077
_reflns_number_total             20804
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.37A'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         20804
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+37.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1879
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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 0.23084(2) 0.25667(2) 0.48257(2) 0.03230(8) Uani 1 1 d . . . . .
Si1 Si 0.26709(15) 0.1468(2) 0.58131(13) 0.0543(8) Uani 0.798(9) 1 d . U P A 1
C1 C 0.2929(5) 0.0492(5) 0.5712(4) 0.071(2) Uani 0.798(9) 1 d . U P A 1
H1a H 0.279029 0.034532 0.537934 0.107 Uiso 0.798(9) 1 calc GR . P A 1
H1b H 0.269381 0.018254 0.594881 0.107 Uiso 0.798(9) 1 calc GR . P A 1
H1c H 0.343821 0.044251 0.575457 0.107 Uiso 0.798(9) 1 calc GR . P A 1
C2 C 0.2907(7) 0.1742(7) 0.6465(4) 0.083(3) Uani 0.798(9) 1 d . U P A 1
H2a H 0.340247 0.163606 0.653267 0.125 Uiso 0.798(9) 1 calc GR . P A 1
H2b H 0.261690 0.146819 0.669239 0.125 Uiso 0.798(9) 1 calc GR . P A 1
H2c H 0.282202 0.226239 0.650690 0.125 Uiso 0.798(9) 1 calc GR . P A 1
C3 C 0.1687(4) 0.1545(5) 0.5718(3) 0.0487(18) Uani 0.798(9) 1 d . U P A 1
H3a H 0.153473 0.203584 0.580326 0.073 Uiso 0.798(9) 1 calc GR . P A 1
H3b H 0.145235 0.119180 0.592700 0.073 Uiso 0.798(9) 1 calc GR . P A 1
H3c H 0.156434 0.144619 0.537459 0.073 Uiso 0.798(9) 1 calc GR . P A 1
Si2 Si 0.39754(19) 0.2202(2) 0.53351(19) 0.0611(10) Uani 0.798(9) 1 d . U P A 1
C4 C 0.4530(6) 0.1341(7) 0.5278(6) 0.101(4) Uani 0.798(9) 1 d . U P A 1
H4a H 0.451181 0.106408 0.558376 0.152 Uiso 0.798(9) 1 calc GR . P A 1
H4b H 0.501665 0.147510 0.521469 0.152 Uiso 0.798(9) 1 calc GR . P A 1
H4c H 0.434546 0.104411 0.500794 0.152 Uiso 0.798(9) 1 calc GR . P A 1
C5 C 0.4263(5) 0.2728(7) 0.5903(5) 0.080(3) Uani 0.798(9) 1 d . U P A 1
H5a H 0.387942 0.304106 0.600733 0.119 Uiso 0.798(9) 1 calc GR . P A 1
H5b H 0.467225 0.302621 0.582804 0.119 Uiso 0.798(9) 1 calc GR . P A 1
H5c H 0.438647 0.238674 0.616593 0.119 Uiso 0.798(9) 1 calc GR . P A 1
C6 C 0.4074(6) 0.2809(8) 0.4784(5) 0.073(3) Uani 0.798(9) 1 d . U P A 1
H6a H 0.391409 0.255013 0.448954 0.110 Uiso 0.798(9) 1 calc GR . P A 1
H6b H 0.456806 0.294321 0.475225 0.110 Uiso 0.798(9) 1 calc GR . P A 1
H6c H 0.379200 0.324793 0.482550 0.110 Uiso 0.798(9) 1 calc GR . P A 1
Si1' Si 0.2808(7) 0.1159(8) 0.5642(5) 0.056(3) Uani 0.202(9) 1 d . U P A 2
C1' C 0.3099(18) 0.0254(17) 0.5383(15) 0.062(6) Uani 0.202(9) 1 d . U P A 2
H1a' H 0.317154 0.030309 0.503056 0.092 Uiso 0.202(9) 1 calc GR . P A 2
H1b' H 0.273694 -0.011220 0.543921 0.092 Uiso 0.202(9) 1 calc GR . P A 2
H1c' H 0.353831 0.010322 0.554463 0.092 Uiso 0.202(9) 1 calc GR . P A 2
C2' C 0.313(2) 0.134(2) 0.6310(13) 0.066(6) Uani 0.202(9) 1 d . U P A 2
H2a' H 0.300530 0.092104 0.651474 0.098 Uiso 0.202(9) 1 calc GR . P A 2
H2b' H 0.289620 0.177408 0.643452 0.098 Uiso 0.202(9) 1 calc GR . P A 2
H2c' H 0.363450 0.140752 0.631827 0.098 Uiso 0.202(9) 1 calc GR . P A 2
C3' C 0.1808(19) 0.119(2) 0.5659(14) 0.054(5) Uani 0.202(9) 1 d . U P A 2
H3a' H 0.161464 0.118513 0.532451 0.081 Uiso 0.202(9) 1 calc GR . P A 2
H3b' H 0.165950 0.163188 0.582598 0.081 Uiso 0.202(9) 1 calc GR . P A 2
H3c' H 0.163656 0.076400 0.583636 0.081 Uiso 0.202(9) 1 calc GR . P A 2
Si2' Si 0.3871(10) 0.2356(11) 0.5506(7) 0.069(3) Uani 0.202(9) 1 d . U P A 2
C4' C 0.444(2) 0.150(2) 0.5578(17) 0.072(6) Uani 0.202(9) 1 d . U P A 2
H4a' H 0.430254 0.123256 0.587058 0.108 Uiso 0.202(9) 1 calc GR . P A 2
H4b' H 0.493554 0.164055 0.561174 0.108 Uiso 0.202(9) 1 calc GR . P A 2
H4c' H 0.437739 0.119013 0.528950 0.108 Uiso 0.202(9) 1 calc GR . P A 2
C5' C 0.399(2) 0.301(3) 0.6068(17) 0.077(7) Uani 0.202(9) 1 d . U P A 2
H5a' H 0.356656 0.329712 0.610701 0.116 Uiso 0.202(9) 1 calc GR . P A 2
H5b' H 0.439106 0.333133 0.601391 0.116 Uiso 0.202(9) 1 calc GR . P A 2
H5c' H 0.408109 0.272063 0.636480 0.116 Uiso 0.202(9) 1 calc GR . P A 2
C6' C 0.4316(18) 0.279(3) 0.4889(18) 0.058(6) Uani 0.202(9) 1 d . U P A 2
H6a' H 0.433363 0.241275 0.463457 0.087 Uiso 0.202(9) 1 calc GR . P A 2
H6b' H 0.479167 0.295297 0.496954 0.087 Uiso 0.202(9) 1 calc GR . P A 2
H6c' H 0.403246 0.319578 0.477110 0.087 Uiso 0.202(9) 1 calc GR . P A 2
Si3 Si 0.10595(8) 0.02598(7) 0.39618(6) 0.0436(3) Uani 1 1 d . . . . .
Si4 Si 0.09289(8) 0.15259(9) 0.31876(5) 0.0473(3) Uani 1 1 d . . . . .
Si5 Si 0.28151(7) 0.53469(7) 0.53319(5) 0.0350(3) Uani 1 1 d . . . . .
Si6 Si 0.15020(7) 0.54300(6) 0.46130(4) 0.0311(2) Uani 1 1 d . . . . .
N1 N 0.3048(2) 0.2029(3) 0.53480(18) 0.0535(12) Uani 1 1 d . . . . .
N2 N 0.2302(2) 0.1770(2) 0.41191(16) 0.0376(8) Uani 1 1 d . . . . .
N3 N 0.12595(19) 0.20236(19) 0.44830(12) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.1231(2) 0.1186(2) 0.37738(14) 0.0335(8) Uani 1 1 d . . . . .
N5 N 0.1924(2) 0.3661(2) 0.52450(12) 0.0343(8) Uani 1 1 d . . . . .
N6 N 0.24646(18) 0.37788(19) 0.45090(12) 0.0276(7) Uani 1 1 d . . . . .
N7 N 0.21587(19) 0.49117(19) 0.49437(12) 0.0272(7) Uani 1 1 d . . . . .
C7 C 0.1593(2) 0.1657(2) 0.41182(15) 0.0286(8) Uani 1 1 d . . . . .
C8 C 0.2779(3) 0.1341(3) 0.3798(3) 0.0577(16) Uani 1 1 d . . . . .
H8 H 0.248702 0.107495 0.354850 0.077 Uiso 1 1 calc R . . . .
C9 C 0.3194(4) 0.0776(4) 0.4114(4) 0.101(3) Uani 1 1 d . . . . .
H9a H 0.351401 0.103017 0.434075 0.151 Uiso 1 1 calc GR . . . .
H9b H 0.346490 0.045995 0.390003 0.151 Uiso 1 1 calc GR . . . .
H9c H 0.286520 0.048175 0.430022 0.151 Uiso 1 1 calc GR . . . .
C10 C 0.3283(3) 0.1857(4) 0.3530(3) 0.084(3) Uani 1 1 d . . . . .
H10a H 0.300954 0.220213 0.333126 0.126 Uiso 1 1 calc GR . . . .
H10b H 0.358657 0.157273 0.331777 0.126 Uiso 1 1 calc GR . . . .
H10c H 0.357105 0.212185 0.377075 0.126 Uiso 1 1 calc GR . . . .
C11 C 0.0470(2) 0.2070(2) 0.44868(15) 0.0303(8) Uani 1 1 d . . . . .
H11 H 0.027085 0.171087 0.424722 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0170(3) 0.1913(4) 0.4995(2) 0.0538(14) Uani 1 1 d . . . . .
H12a H 0.028640 0.141505 0.509247 0.081 Uiso 1 1 calc GR . . . .
H12b H -0.034063 0.197185 0.498195 0.081 Uiso 1 1 calc GR . . . .
H12c H 0.037293 0.225310 0.523458 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.0247(3) 0.2845(3) 0.4325(2) 0.0507(13) Uani 1 1 d . . . . .
H13a H 0.038914 0.319455 0.457842 0.076 Uiso 1 1 calc GR . . . .
H13b H -0.026252 0.286231 0.427636 0.076 Uiso 1 1 calc GR . . . .
H13c H 0.047529 0.296798 0.401796 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.1267(5) 0.0155(4) 0.4632(3) 0.077(2) Uani 1 1 d . . . . .
H14a H 0.171579 0.039075 0.471029 0.115 Uiso 1 1 calc GR . . . .
H14b H 0.129798 -0.036208 0.471373 0.115 Uiso 1 1 calc GR . . . .
H14c H 0.089593 0.038102 0.482186 0.115 Uiso 1 1 calc GR . . . .
C15 C 0.1591(4) -0.0412(3) 0.3590(3) 0.071(2) Uani 1 1 d . . . . .
H15a H 0.139159 -0.044513 0.325812 0.107 Uiso 1 1 calc GR . . . .
H15b H 0.157782 -0.089032 0.374617 0.107 Uiso 1 1 calc GR . . . .
H15c H 0.207819 -0.024503 0.357600 0.107 Uiso 1 1 calc GR . . . .
C16 C 0.0092(3) 0.0026(3) 0.3868(3) 0.073(2) Uani 1 1 d . . . . .
H16a H -0.019559 0.039022 0.403184 0.110 Uiso 1 1 calc GR . . . .
H16b H -0.000107 -0.045349 0.400735 0.110 Uiso 1 1 calc GR . . . .
H16c H -0.002565 0.002217 0.351770 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.1369(4) 0.2425(4) 0.3056(3) 0.0679(18) Uani 1 1 d . . . . .
H17a H 0.124901 0.277703 0.331009 0.102 Uiso 1 1 calc GR . . . .
H17b H 0.120707 0.260598 0.273650 0.102 Uiso 1 1 calc GR . . . .
H17c H 0.187832 0.235794 0.305479 0.102 Uiso 1 1 calc GR . . . .
C18 C 0.1129(7) 0.0843(5) 0.2706(3) 0.119(4) Uani 1 1 d . . . . .
H18a H 0.163626 0.076447 0.269775 0.179 Uiso 1 1 calc GR . . . .
H18b H 0.096103 0.102214 0.238733 0.179 Uiso 1 1 calc GR . . . .
H18c H 0.089406 0.038472 0.278100 0.179 Uiso 1 1 calc GR . . . .
C19 C -0.0071(4) 0.1725(5) 0.3177(3) 0.074(2) Uani 1 1 d . . . . .
H19a H -0.032585 0.128535 0.326920 0.111 Uiso 1 1 calc GR . . . .
H19b H -0.022008 0.187464 0.284730 0.111 Uiso 1 1 calc GR . . . .
H19c H -0.017116 0.211386 0.340952 0.111 Uiso 1 1 calc GR . . . .
C20 C 0.2179(2) 0.4131(2) 0.49016(13) 0.0255(8) Uani 1 1 d . . . . .
C21 C 0.1597(3) 0.3942(3) 0.57090(16) 0.0493(14) Uani 1 1 d . . . . .
H21 H 0.161362 0.448481 0.570173 0.066 Uiso 1 1 calc R . . . .
C22 C 0.2017(4) 0.3683(5) 0.6160(2) 0.071(2) Uani 1 1 d . . . . .
H22a H 0.200084 0.315243 0.617779 0.106 Uiso 1 1 calc GR . . . .
H22b H 0.181367 0.388937 0.645572 0.106 Uiso 1 1 calc GR . . . .
H22c H 0.250512 0.384251 0.613599 0.106 Uiso 1 1 calc GR . . . .
C23 C 0.0815(3) 0.3706(4) 0.57378(19) 0.0547(14) Uani 1 1 d . . . . .
H23a H 0.055157 0.389979 0.545543 0.082 Uiso 1 1 calc GR . . . .
H23b H 0.061489 0.389349 0.603986 0.082 Uiso 1 1 calc GR . . . .
H23c H 0.078554 0.317468 0.573636 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.2713(3) 0.4182(3) 0.40686(16) 0.0359(9) Uani 1 1 d . . . . .
H24 H 0.263973 0.471374 0.412231 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3513(3) 0.4044(4) 0.3986(3) 0.0650(17) Uani 1 1 d . . . . .
H25a H 0.378556 0.422418 0.426814 0.098 Uiso 1 1 calc GR . . . .
H25b H 0.365803 0.429799 0.369004 0.098 Uiso 1 1 calc GR . . . .
H25c H 0.359503 0.352188 0.394791 0.098 Uiso 1 1 calc GR . . . .
C26 C 0.2287(4) 0.3951(4) 0.3623(2) 0.0639(17) Uani 1 1 d . . . . .
H26a H 0.242024 0.345733 0.352972 0.096 Uiso 1 1 calc GR . . . .
H26b H 0.237854 0.428363 0.335155 0.096 Uiso 1 1 calc GR . . . .
H26c H 0.178761 0.396325 0.369776 0.096 Uiso 1 1 calc GR . . . .
C27 C 0.3556(3) 0.4671(3) 0.5452(2) 0.0506(13) Uani 1 1 d . . . . .
H27a H 0.336016 0.421231 0.556844 0.076 Uiso 1 1 calc GR . . . .
H27b H 0.388031 0.486784 0.570091 0.076 Uiso 1 1 calc GR . . . .
H27c H 0.380755 0.458584 0.514871 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.2456(3) 0.5683(3) 0.59349(17) 0.0473(12) Uani 1 1 d . . . . .
H28a H 0.201476 0.594336 0.587301 0.071 Uiso 1 1 calc GR . . . .
H28b H 0.279613 0.601068 0.609225 0.071 Uiso 1 1 calc GR . . . .
H28c H 0.237064 0.526837 0.615000 0.071 Uiso 1 1 calc GR . . . .
C29 C 0.3184(3) 0.6155(3) 0.4995(2) 0.0541(14) Uani 1 1 d . . . . .
H29a H 0.333866 0.600115 0.467159 0.081 Uiso 1 1 calc GR . . . .
H29b H 0.358261 0.635463 0.518182 0.081 Uiso 1 1 calc GR . . . .
H29c H 0.282002 0.652760 0.495674 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.1148(3) 0.6158(3) 0.5027(2) 0.0457(12) Uani 1 1 d . . . . .
H30a H 0.096074 0.593359 0.532169 0.069 Uiso 1 1 calc GR . . . .
H30b H 0.077305 0.642440 0.485431 0.069 Uiso 1 1 calc GR . . . .
H30c H 0.152548 0.649464 0.511948 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.1826(3) 0.5898(3) 0.40353(19) 0.0482(12) Uani 1 1 d . . . . .
H31a H 0.228371 0.612123 0.410374 0.072 Uiso 1 1 calc GR . . . .
H31b H 0.149009 0.627371 0.393308 0.072 Uiso 1 1 calc GR . . . .
H31c H 0.186981 0.553931 0.377327 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.0754(3) 0.4792(3) 0.4437(2) 0.0447(11) Uani 1 1 d . . . . .
H32a H 0.093762 0.438051 0.425240 0.067 Uiso 1 1 calc GR . . . .
H32b H 0.040708 0.505294 0.423471 0.067 Uiso 1 1 calc GR . . . .
H32c H 0.053135 0.461361 0.473378 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.7701(2) 0.1990(2) 0.28904(14) 0.0293(8) Uani 1 1 d . . . . .
C34 C 0.7881(2) 0.1298(3) 0.26931(16) 0.0337(9) Uani 1 1 d . . . . .
H34 H 0.784319 0.122481 0.234997 0.045 Uiso 1 1 calc R . . . .
C35 C 0.8116(2) 0.0716(3) 0.29957(18) 0.0388(10) Uani 1 1 d . . . . .
C36 C 0.8180(2) 0.0802(3) 0.35071(18) 0.0392(10) Uani 1 1 d . . . . .
H36 H 0.833080 0.041117 0.370956 0.052 Uiso 1 1 calc R . . . .
C37 C 0.8014(2) 0.1480(3) 0.37099(16) 0.0360(10) Uani 1 1 d . . . . .
C38 C 0.7780(2) 0.2060(3) 0.34105(15) 0.0326(9) Uani 1 1 d . . . . .
H38 H 0.767026 0.251040 0.355884 0.043 Uiso 1 1 calc R . . . .
C39 C 0.8278(3) -0.0010(3) 0.2758(2) 0.0547(14) Uani 1 1 d . . . . .
F1 F 0.8649(3) 0.0053(2) 0.2351(2) 0.121(2) Uani 1 1 d . . . . .
F2 F 0.7675(2) -0.0369(2) 0.26062(16) 0.0806(12) Uani 1 1 d . . . . .
F3 F 0.8594(3) -0.0486(2) 0.30604(17) 0.0876(14) Uani 1 1 d . . . . .
C40 C 0.8073(3) 0.1597(3) 0.42630(18) 0.0479(13) Uani 1 1 d . . . . .
F4 F 0.8503(5) 0.1088(4) 0.44762(19) 0.088(3) Uani 0.739(15) 1 d . U P B 1
F5 F 0.7449(5) 0.1484(8) 0.4458(2) 0.096(3) Uani 0.739(15) 1 d . U P B 1
F6 F 0.8331(6) 0.2222(4) 0.4378(2) 0.078(3) Uani 0.739(15) 1 d . U P B 1
F4' F 0.8720(11) 0.1594(19) 0.4453(6) 0.091(7) Uani 0.261(15) 1 d . U P B 2
F5' F 0.7727(13) 0.1170(9) 0.4555(5) 0.055(5) Uani 0.261(15) 1 d . U P B 2
F6' F 0.7782(19) 0.2301(10) 0.4440(5) 0.082(7) Uani 0.261(15) 1 d . U P B 2
C41 C 0.6970(2) 0.3290(3) 0.27856(14) 0.0325(9) Uani 1 1 d . . . . .
C42 C 0.6436(2) 0.3070(3) 0.31123(16) 0.0384(10) Uani 1 1 d . . . . .
H42 H 0.640408 0.257616 0.320721 0.051 Uiso 1 1 calc R . . . .
C43 C 0.5947(3) 0.3585(4) 0.32985(18) 0.0474(13) Uani 1 1 d . . . . .
C44 C 0.5950(3) 0.4313(4) 0.31552(19) 0.0499(13) Uani 1 1 d . . . . .
H44 H 0.561383 0.464422 0.327546 0.066 Uiso 1 1 calc R . . . .
C45 C 0.6471(3) 0.4543(3) 0.28234(18) 0.0439(11) Uani 1 1 d . . . . .
C46 C 0.6961(2) 0.4033(3) 0.26438(15) 0.0349(9) Uani 1 1 d . . . . .
H46 H 0.729809 0.419585 0.241820 0.046 Uiso 1 1 calc R . . . .
C47 C 0.5396(3) 0.3319(5) 0.3657(3) 0.071(2) Uani 1 1 d . . . . .
F7 F 0.5697(3) 0.2867(5) 0.4012(2) 0.137(3) Uani 1 1 d . . . . .
F8 F 0.4884(3) 0.2974(5) 0.3471(2) 0.159(4) Uani 1 1 d . . . . .
F9 F 0.5169(3) 0.3851(3) 0.3954(2) 0.115(2) Uani 1 1 d . . . . .
C48 C 0.6503(3) 0.5340(3) 0.2669(2) 0.0574(15) Uani 1 1 d D . . . .
F10 F 0.6555(9) 0.5794(5) 0.3087(4) 0.083(4) Uani 0.54(2) 1 d D U P C 1
F11 F 0.7055(7) 0.5522(5) 0.2383(8) 0.095(6) Uani 0.54(2) 1 d D U P C 1
F12 F 0.5899(5) 0.5599(6) 0.2449(4) 0.060(3) Uani 0.54(2) 1 d D U P C 1
F10' F 0.6972(9) 0.5710(8) 0.2944(5) 0.089(4) Uani 0.46(2) 1 d D U P C 2
F11' F 0.6735(8) 0.5367(7) 0.2172(3) 0.064(3) Uani 0.46(2) 1 d D U P C 2
F12' F 0.5846(6) 0.5609(10) 0.2666(9) 0.112(6) Uani 0.46(2) 1 d D U P C 2
C49 C 0.8312(2) 0.3070(2) 0.24571(13) 0.0259(8) Uani 1 1 d . . . . .
C50 C 0.8609(2) 0.3568(2) 0.28035(14) 0.0298(8) Uani 1 1 d . . . . .
H50 H 0.832118 0.374587 0.305577 0.040 Uiso 1 1 calc R . . . .
C51 C 0.9313(3) 0.3808(3) 0.27889(16) 0.0357(9) Uani 1 1 d . . . . .
C52 C 0.9762(2) 0.3570(3) 0.24106(17) 0.0382(10) Uani 1 1 d . . . . .
H52 H 1.022983 0.374066 0.238949 0.051 Uiso 1 1 calc R . . . .
C53 C 0.9479(2) 0.3070(3) 0.20681(16) 0.0343(9) Uani 1 1 d . . . . .
C54 C 0.8773(2) 0.2825(2) 0.20884(15) 0.0316(9) Uani 1 1 d . . . . .
H54 H 0.860405 0.248990 0.184998 0.042 Uiso 1 1 calc R . . . .
C55 C 0.9593(3) 0.4324(3) 0.31870(19) 0.0514(13) Uani 1 1 d D . . . .
F13 F 0.9334(5) 0.4220(7) 0.3625(3) 0.089(4) Uani 0.557(10) 1 d D U P D 1
F14 F 0.9673(7) 0.4997(4) 0.3039(4) 0.110(5) Uani 0.557(10) 1 d D U P D 1
F15 F 1.0340(3) 0.4100(5) 0.3286(2) 0.064(2) Uani 0.557(10) 1 d D U P D 1
F13' F 0.9054(4) 0.4860(4) 0.3312(3) 0.049(2) Uani 0.443(10) 1 d D U P D 2
F14' F 1.0138(5) 0.4702(7) 0.3088(5) 0.090(5) Uani 0.443(10) 1 d D U P D 2
F15' F 0.9627(8) 0.3962(6) 0.3630(4) 0.079(4) Uani 0.443(10) 1 d D U P D 2
C56 C 0.9947(3) 0.2768(3) 0.1669(2) 0.0464(12) Uani 1 1 d . . . . .
F16 F 1.0606(3) 0.3015(5) 0.1696(3) 0.093(3) Uani 0.826(14) 1 d . U P E 1
F17 F 0.9700(3) 0.2926(5) 0.12185(17) 0.083(2) Uani 0.826(14) 1 d . U P E 1
F18 F 0.9985(6) 0.2042(3) 0.1691(3) 0.093(3) Uani 0.826(14) 1 d . U P E 1
F16' F 1.037(2) 0.3218(18) 0.1417(14) 0.086(9) Uani 0.174(14) 1 d . U P E 2
F17' F 0.9613(13) 0.240(2) 0.1284(13) 0.077(8) Uani 0.174(14) 1 d . U P E 2
F18' F 1.039(2) 0.226(3) 0.1809(10) 0.084(9) Uani 0.174(14) 1 d . U P E 2
C57 C 0.7120(2) 0.2463(2) 0.20091(14) 0.0263(8) Uani 1 1 d . . . . .
C58 C 0.7198(2) 0.2871(2) 0.15655(14) 0.0274(8) Uani 1 1 d . . . . .
H58 H 0.751711 0.326554 0.156101 0.036 Uiso 1 1 calc R . . . .
C59 C 0.6807(2) 0.2696(2) 0.11340(14) 0.0303(8) Uani 1 1 d . . . . .
C60 C 0.6321(2) 0.2120(2) 0.11236(15) 0.0307(8) Uani 1 1 d . . . . .
H60 H 0.605730 0.200998 0.083480 0.041 Uiso 1 1 calc R . . . .
C61 C 0.6237(2) 0.1711(2) 0.15575(15) 0.0318(9) Uani 1 1 d . . . . .
C62 C 0.6623(2) 0.1890(2) 0.19898(15) 0.0303(8) Uani 1 1 d . . . . .
H62 H 0.654605 0.161521 0.227753 0.040 Uiso 1 1 calc R . . . .
C63 C 0.6936(3) 0.3139(3) 0.06736(15) 0.0409(11) Uani 1 1 d . . . . .
F19 F 0.6884(3) 0.38668(19) 0.07524(12) 0.0795(13) Uani 1 1 d . . . . .
F20 F 0.75972(18) 0.3020(2) 0.05013(11) 0.0679(11) Uani 1 1 d . . . . .
F21 F 0.64857(18) 0.29841(18) 0.02964(10) 0.0509(7) Uani 1 1 d . . . . .
C64 C 0.5720(4) 0.1085(3) 0.1568(2) 0.0537(14) Uani 1 1 d . . . . .
F22 F 0.5521(2) 0.08375(19) 0.11177(12) 0.0616(9) Uani 1 1 d . . . . .
F23 F 0.5975(3) 0.0506(2) 0.18221(17) 0.1044(19) Uani 1 1 d . . . . .
F24 F 0.5119(3) 0.1268(3) 0.17971(18) 0.1038(18) Uani 1 1 d . . . . .
B1 B 0.7521(3) 0.2702(3) 0.25321(16) 0.0282(9) Uani 1 1 d . . . . .


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 Si1 3.364(2) . ?
Ce1 Si2 3.440(4) . ?
Ce1 Si1' 3.468(10) . ?
Ce1 Si2' 3.432(18) . ?
Ce1 N1 2.175(4) . ?
Ce1 N2 2.377(4) . ?
Ce1 N3 2.361(3) . ?
Ce1 N5 2.391(4) . ?
Ce1 N6 2.367(3) . ?
Ce1 C7 2.823(4) . ?
Ce1 C20 2.843(4) . ?
Si1 C1 1.848(10) . ?
Si1 C2 1.859(10) . ?
Si1 C3 1.857(9) . ?
Si1 N1 1.764(5) . ?
Si2 C4 1.876(12) . ?
Si2 C5 1.863(12) . ?
Si2 C6 1.850(15) . ?
Si2 N1 1.763(6) . ?
Si1' C1' 1.86(4) . ?
Si1' C2' 1.90(4) . ?
Si1' C3' 1.87(4) . ?
Si1' N1 1.817(12) . ?
Si2' C4' 1.89(5) . ?
Si2' C5' 1.92(5) . ?
Si2' C6' 2.02(5) . ?
Si2' N1 1.694(19) . ?
Si3 N4 1.778(4) . ?
Si3 C14 1.839(7) . ?
Si3 C15 1.868(6) . ?
Si3 C16 1.870(6) . ?
Si4 N4 1.767(4) . ?
Si4 C17 1.857(7) . ?
Si4 C18 1.828(8) . ?
Si4 C19 1.903(7) . ?
Si5 N7 1.775(3) . ?
Si5 C27 1.868(6) . ?
Si5 C28 1.864(5) . ?
Si5 C29 1.856(5) . ?
Si6 N7 1.767(4) . ?
Si6 C30 1.851(5) . ?
Si6 C31 1.875(5) . ?
Si6 C32 1.865(5) . ?
N2 C7 1.341(6) . ?
N2 C8 1.472(6) . ?
N3 C7 1.344(5) . ?
N3 C11 1.479(5) . ?
N4 C7 1.417(5) . ?
N5 C20 1.346(5) . ?
N5 C21 1.486(6) . ?
N6 C20 1.349(5) . ?
N6 C24 1.470(5) . ?
N7 C20 1.414(5) . ?
C8 C9 1.527(10) . ?
C8 C10 1.516(9) . ?
C11 C12 1.511(6) . ?
C11 C13 1.521(7) . ?
C21 C22 1.502(8) . ?
C21 C23 1.528(8) . ?
C24 C25 1.537(8) . ?
C24 C26 1.481(7) . ?
C33 C34 1.400(6) . ?
C33 C38 1.404(5) . ?
C33 B1 1.636(6) . ?
C34 C35 1.392(6) . ?
C35 C36 1.381(7) . ?
C35 C39 1.492(8) . ?
C36 C37 1.378(7) . ?
C37 C38 1.383(6) . ?
C37 C40 1.498(6) . ?
C39 F1 1.307(7) . ?
C39 F2 1.355(8) . ?
C39 F3 1.314(7) . ?
C40 F4 1.340(8) . ?
C40 F5 1.304(9) . ?
C40 F6 1.264(8) . ?
C40 F4' 1.302(19) . ?
C40 F5' 1.284(16) . ?
C40 F6' 1.465(18) . ?
C41 C42 1.399(6) . ?
C41 C46 1.395(7) . ?
C41 B1 1.636(6) . ?
C42 C43 1.402(7) . ?
C43 C44 1.368(9) . ?
C43 C47 1.503(8) . ?
C44 C45 1.397(8) . ?
C45 C46 1.391(6) . ?
C45 C48 1.499(8) . ?
C47 F7 1.364(10) . ?
C47 F8 1.237(8) . ?
C47 F9 1.323(8) . ?
C48 F10 1.390(10) . ?
C48 F11 1.338(9) . ?
C48 F12 1.347(10) . ?
C48 F10' 1.315(11) . ?
C48 F11' 1.408(10) . ?
C48 F12' 1.320(11) . ?
C49 C50 1.399(6) . ?
C49 C54 1.396(5) . ?
C49 B1 1.637(6) . ?
C50 C51 1.388(6) . ?
C51 C52 1.396(7) . ?
C51 C55 1.501(7) . ?
C52 C53 1.385(7) . ?
C53 C54 1.394(6) . ?
C53 C56 1.499(6) . ?
C55 F13 1.291(9) . ?
C55 F14 1.289(9) . ?
C55 F15 1.473(8) . ?
C55 F13' 1.441(8) . ?
C55 F14' 1.259(9) . ?
C55 F15' 1.354(10) . ?
C56 F16 1.311(8) . ?
C56 F17 1.313(7) . ?
C56 F18 1.314(8) . ?
C56 F16' 1.32(2) . ?
C56 F17' 1.37(3) . ?
C56 F18' 1.30(3) . ?
C57 C58 1.408(5) . ?
C57 C62 1.392(6) . ?
C57 B1 1.633(6) . ?
C58 C59 1.390(6) . ?
C59 C60 1.381(6) . ?
C59 C63 1.494(6) . ?
C60 C61 1.389(6) . ?
C61 C62 1.390(6) . ?
C61 C64 1.488(7) . ?
C63 F19 1.334(6) . ?
C63 F20 1.346(6) . ?
C63 F21 1.331(5) . ?
C64 F22 1.331(6) . ?
C64 F23 1.330(7) . ?
C64 F24 1.335(8) . ?

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
Si1 Ce1 Si2 53.77(10) . . ?
Si2' Ce1 Si1' 50.8(3) . . ?
N1 Ce1 Si1 27.88(13) . . ?
N1 Ce1 Si2 25.94(14) . . ?
N1 Ce1 Si1' 26.9(2) . . ?
N1 Ce1 Si2' 24.0(3) . . ?
N1 Ce1 N2 103.58(18) . . ?
N1 Ce1 N3 125.20(15) . . ?
N1 Ce1 N5 105.06(18) . . ?
N1 Ce1 N6 124.17(15) . . ?
N1 Ce1 C7 117.27(17) . . ?
N1 Ce1 C20 116.83(16) . . ?
N2 Ce1 Si1 105.50(13) . . ?
N2 Ce1 Si2 100.93(12) . . ?
N2 Ce1 Si1' 93.2(3) . . ?
N2 Ce1 Si2' 110.2(4) . . ?
N2 Ce1 N5 151.35(13) . . ?
N2 Ce1 C7 28.26(12) . . ?
N2 Ce1 C20 131.23(12) . . ?
N3 Ce1 Si1 102.29(10) . . ?
N3 Ce1 Si2 144.39(11) . . ?
N3 Ce1 Si1' 98.7(2) . . ?
N3 Ce1 Si2' 148.3(3) . . ?
N3 Ce1 N2 56.55(12) . . ?
N3 Ce1 N5 105.70(13) . . ?
N3 Ce1 N6 110.62(12) . . ?
N3 Ce1 C7 28.29(12) . . ?
N3 Ce1 C20 111.68(12) . . ?
N5 Ce1 Si1 100.10(12) . . ?
N5 Ce1 Si2 104.51(12) . . ?
N5 Ce1 Si1' 112.9(3) . . ?
N5 Ce1 Si2' 95.9(4) . . ?
N5 Ce1 C7 130.78(12) . . ?
N5 Ce1 C20 28.15(11) . . ?
N6 Ce1 Si1 143.37(10) . . ?
N6 Ce1 Si2 101.64(11) . . ?
N6 Ce1 Si1' 150.4(2) . . ?
N6 Ce1 Si2' 100.5(3) . . ?
N6 Ce1 N2 105.81(13) . . ?
N6 Ce1 N5 56.28(11) . . ?
N6 Ce1 C7 110.93(12) . . ?
N6 Ce1 C20 28.16(11) . . ?
C7 Ce1 Si1 105.66(11) . . ?
C7 Ce1 Si2 124.59(11) . . ?
C7 Ce1 Si1' 96.6(3) . . ?
C7 Ce1 Si2' 132.7(4) . . ?
C7 Ce1 C20 125.88(11) . . ?
C20 Ce1 Si1 123.07(11) . . ?
C20 Ce1 Si2 103.86(10) . . ?
C20 Ce1 Si1' 134.8(3) . . ?
C20 Ce1 Si2' 98.3(4) . . ?
C1 Si1 Ce1 119.7(3) . . ?
C1 Si1 C2 109.5(5) . . ?
C1 Si1 C3 108.2(4) . . ?
C2 Si1 Ce1 128.5(4) . . ?
C3 Si1 Ce1 70.5(3) . . ?
C3 Si1 C2 108.9(5) . . ?
N1 Si1 Ce1 35.21(14) . . ?
N1 Si1 C1 109.5(4) . . ?
N1 Si1 C2 114.9(4) . . ?
N1 Si1 C3 105.6(3) . . ?
C4 Si2 Ce1 128.6(4) . . ?
C5 Si2 Ce1 118.1(4) . . ?
C5 Si2 C4 109.7(6) . . ?
C6 Si2 Ce1 71.0(3) . . ?
C6 Si2 C4 111.2(7) . . ?
C6 Si2 C5 108.5(6) . . ?
N1 Si2 Ce1 32.68(16) . . ?
N1 Si2 C4 113.6(5) . . ?
N1 Si2 C5 110.0(4) . . ?
N1 Si2 C6 103.6(4) . . ?
C1' Si1' Ce1 119.0(11) . . ?
C1' Si1' C2' 114.3(16) . . ?
C1' Si1' C3' 109.5(16) . . ?
C2' Si1' Ce1 123.0(13) . . ?
C3' Si1' Ce1 74.9(11) . . ?
C3' Si1' C2' 105.3(18) . . ?
N1 Si1' Ce1 32.8(2) . . ?
N1 Si1' C1' 121.4(14) . . ?
N1 Si1' C2' 100.8(13) . . ?
N1 Si1' C3' 104.0(12) . . ?
C4' Si2' Ce1 128.2(15) . . ?
C4' Si2' C5' 111(2) . . ?
C4' Si2' C6' 99(2) . . ?
C5' Si2' Ce1 115.7(14) . . ?
C5' Si2' C6' 111(2) . . ?
C6' Si2' Ce1 83.3(10) . . ?
N1 Si2' Ce1 31.5(4) . . ?
N1 Si2' C4' 104.4(15) . . ?
N1 Si2' C5' 120.1(17) . . ?
N1 Si2' C6' 108.4(13) . . ?
N4 Si3 C14 109.8(3) . . ?
N4 Si3 C15 111.0(3) . . ?
N4 Si3 C16 110.7(2) . . ?
C14 Si3 C15 110.4(4) . . ?
C14 Si3 C16 107.0(4) . . ?
C15 Si3 C16 107.9(3) . . ?
N4 Si4 C17 109.7(2) . . ?
N4 Si4 C18 109.1(4) . . ?
N4 Si4 C19 112.0(2) . . ?
C17 Si4 C19 105.7(4) . . ?
C18 Si4 C17 111.0(4) . . ?
C18 Si4 C19 109.4(5) . . ?
N7 Si5 C27 108.2(2) . . ?
N7 Si5 C28 113.2(2) . . ?
N7 Si5 C29 108.8(2) . . ?
C28 Si5 C27 110.0(3) . . ?
C29 Si5 C27 108.4(3) . . ?
C29 Si5 C28 108.0(3) . . ?
N7 Si6 C30 109.2(2) . . ?
N7 Si6 C31 114.8(2) . . ?
N7 Si6 C32 108.0(2) . . ?
C30 Si6 C31 107.5(3) . . ?
C30 Si6 C32 108.3(2) . . ?
C32 Si6 C31 108.9(3) . . ?
Si1 N1 Ce1 116.9(2) . . ?
Si2 N1 Ce1 121.4(3) . . ?
Si2 N1 Si1 121.5(3) . . ?
Si1' N1 Ce1 120.4(4) . . ?
Si2' N1 Ce1 124.6(6) . . ?
Si2' N1 Si1' 115.1(6) . . ?
C7 N2 Ce1 94.7(3) . . ?
C7 N2 C8 122.0(4) . . ?
C8 N2 Ce1 142.2(3) . . ?
C7 N3 Ce1 95.3(2) . . ?
C7 N3 C11 120.7(3) . . ?
C11 N3 Ce1 142.7(3) . . ?
Si4 N4 Si3 121.5(2) . . ?
C7 N4 Si3 117.8(3) . . ?
C7 N4 Si4 120.6(3) . . ?
C20 N5 Ce1 94.9(2) . . ?
C20 N5 C21 120.9(4) . . ?
C21 N5 Ce1 143.9(3) . . ?
C20 N6 Ce1 95.9(2) . . ?
C20 N6 C24 121.9(3) . . ?
C24 N6 Ce1 142.1(3) . . ?
Si6 N7 Si5 121.6(2) . . ?
C20 N7 Si5 117.9(3) . . ?
C20 N7 Si6 120.5(3) . . ?
N2 C7 Ce1 57.0(2) . . ?
N2 C7 N3 113.4(4) . . ?
N2 C7 N4 123.5(4) . . ?
N3 C7 Ce1 56.4(2) . . ?
N3 C7 N4 123.1(4) . . ?
N4 C7 Ce1 178.4(3) . . ?
N2 C8 C9 109.6(6) . . ?
N2 C8 C10 110.1(5) . . ?
C10 C8 C9 111.1(6) . . ?
N3 C11 C12 112.7(4) . . ?
N3 C11 C13 108.5(4) . . ?
C12 C11 C13 109.0(4) . . ?
N5 C20 Ce1 56.9(2) . . ?
N5 C20 N6 112.8(4) . . ?
N5 C20 N7 124.3(3) . . ?
N6 C20 Ce1 55.9(2) . . ?
N6 C20 N7 123.0(3) . . ?
N7 C20 Ce1 176.7(3) . . ?
N5 C21 C22 110.5(5) . . ?
N5 C21 C23 111.0(4) . . ?
C22 C21 C23 110.9(4) . . ?
N6 C24 C25 111.0(4) . . ?
N6 C24 C26 109.5(4) . . ?
C26 C24 C25 110.2(5) . . ?
C34 C33 C38 115.7(4) . . ?
C34 C33 B1 121.9(3) . . ?
C38 C33 B1 121.9(4) . . ?
C35 C34 C33 121.9(4) . . ?
C34 C35 C39 118.6(4) . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 C39 120.6(4) . . ?
C37 C36 C35 118.4(4) . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 C40 120.1(4) . . ?
C38 C37 C40 118.9(5) . . ?
C37 C38 C33 122.2(4) . . ?
F1 C39 C35 113.3(5) . . ?
F1 C39 F2 104.2(6) . . ?
F1 C39 F3 109.4(5) . . ?
F2 C39 C35 111.8(5) . . ?
F3 C39 C35 113.8(5) . . ?
F3 C39 F2 103.5(5) . . ?
F4 C40 C37 110.9(5) . . ?
F5 C40 C37 109.0(5) . . ?
F5 C40 F4 104.8(7) . . ?
F6 C40 C37 112.8(5) . . ?
F6 C40 F4 106.6(6) . . ?
F6 C40 F5 112.5(8) . . ?
F4' C40 C37 115.8(9) . . ?
F4' C40 F6' 103.0(15) . . ?
F5' C40 C37 119.4(8) . . ?
F5' C40 F4' 103.6(12) . . ?
F5' C40 F6' 97.4(13) . . ?
F6' C40 C37 114.9(7) . . ?
C42 C41 B1 122.6(4) . . ?
C46 C41 C42 116.0(4) . . ?
C46 C41 B1 121.0(4) . . ?
C41 C42 C43 120.9(5) . . ?
C42 C43 C47 118.4(6) . . ?
C44 C43 C42 122.0(5) . . ?
C44 C43 C47 119.6(5) . . ?
C43 C44 C45 118.1(5) . . ?
C44 C45 C48 119.7(5) . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 C48 120.6(5) . . ?
C45 C46 C41 123.2(4) . . ?
F7 C47 C43 111.0(5) . . ?
F8 C47 C43 115.9(6) . . ?
F8 C47 F7 106.6(8) . . ?
F8 C47 F9 110.7(6) . . ?
F9 C47 C43 112.6(7) . . ?
F9 C47 F7 98.5(6) . . ?
F10 C48 C45 110.2(6) . . ?
F11 C48 C45 115.4(5) . . ?
F11 C48 F10 106.0(8) . . ?
F11 C48 F12 108.4(8) . . ?
F12 C48 C45 114.6(7) . . ?
F12 C48 F10 101.0(7) . . ?
F10' C48 C45 111.2(8) . . ?
F10' C48 F11' 107.4(8) . . ?
F10' C48 F12' 115.2(10) . . ?
F11' C48 C45 108.0(6) . . ?
F12' C48 C45 108.2(10) . . ?
F12' C48 F11' 106.6(9) . . ?
C50 C49 B1 121.8(3) . . ?
C54 C49 C50 115.5(4) . . ?
C54 C49 B1 122.0(4) . . ?
C51 C50 C49 123.1(4) . . ?
C50 C51 C52 120.6(4) . . ?
C50 C51 C55 119.4(4) . . ?
C52 C51 C55 120.1(4) . . ?
C53 C52 C51 117.0(4) . . ?
C52 C53 C54 122.0(4) . . ?
C52 C53 C56 119.3(4) . . ?
C54 C53 C56 118.7(4) . . ?
C53 C54 C49 121.7(4) . . ?
F13 C55 C51 115.0(6) . . ?
F13 C55 F15 99.7(6) . . ?
F14 C55 C51 114.0(6) . . ?
F14 C55 F13 117.7(9) . . ?
F14 C55 F15 101.5(7) . . ?
F15 C55 C51 105.8(5) . . ?
F13' C55 C51 110.2(5) . . ?
F14' C55 C51 117.3(6) . . ?
F14' C55 F13' 104.9(7) . . ?
F14' C55 F15' 114.9(9) . . ?
F15' C55 C51 109.4(7) . . ?
F15' C55 F13' 98.1(7) . . ?
F16 C56 C53 113.5(5) . . ?
F16 C56 F17 106.8(6) . . ?
F16 C56 F18 106.7(6) . . ?
F17 C56 C53 112.2(5) . . ?
F17 C56 F18 106.0(7) . . ?
F18 C56 C53 111.2(4) . . ?
F16' C56 C53 120.1(14) . . ?
F16' C56 F17' 100(2) . . ?
F17' C56 C53 116.9(10) . . ?
F18' C56 C53 115.8(13) . . ?
F18' C56 F16' 102(2) . . ?
F18' C56 F17' 99(2) . . ?
C58 C57 B1 122.2(4) . . ?
C62 C57 C58 116.0(4) . . ?
C62 C57 B1 121.5(3) . . ?
C59 C58 C57 121.5(4) . . ?
C58 C59 C63 118.3(4) . . ?
C60 C59 C58 121.4(4) . . ?
C60 C59 C63 120.2(4) . . ?
C59 C60 C61 118.0(4) . . ?
C60 C61 C62 120.5(4) . . ?
C60 C61 C64 120.3(4) . . ?
C62 C61 C64 119.2(4) . . ?
C61 C62 C57 122.6(4) . . ?
F19 C63 C59 112.5(4) . . ?
F19 C63 F20 106.4(5) . . ?
F20 C63 C59 111.2(4) . . ?
F21 C63 C59 113.8(4) . . ?
F21 C63 F19 106.3(4) . . ?
F21 C63 F20 106.1(4) . . ?
F22 C64 C61 114.1(4) . . ?
F22 C64 F24 106.1(5) . . ?
F23 C64 C61 112.4(5) . . ?
F23 C64 F22 107.0(5) . . ?
F23 C64 F24 104.8(5) . . ?
F24 C64 C61 111.9(5) . . ?
C33 B1 C41 113.0(3) . . ?
C33 B1 C49 102.4(3) . . ?
C41 B1 C49 111.4(4) . . ?
C57 B1 C33 112.4(4) . . ?
C57 B1 C41 104.2(3) . . ?
C57 B1 C49 113.7(3) . . ?

