# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_UP4579
_database_code_depnum_ccdc_archive 'CCDC 1477325'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

#Compound 2 

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H57 Ce F15 N3 O2 P2 S6 Si3'
_chemical_formula_weight         1687.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5981(6)
_cell_length_b                   14.8764(7)
_cell_length_c                   21.2531(9)
_cell_angle_alpha                75.799(2)
_cell_angle_beta                 87.413(2)
_cell_angle_gamma                75.372(2)
_cell_volume                     4032.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.84
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05

_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1702
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            97499
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.56
_reflns_number_total             18193
_reflns_number_gt                15214
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+11.1031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18193
_refine_ls_number_parameters     978
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.222744(13) 0.360667(13) 0.322395(8) 0.02409(6) Uani 1 1 d . A .
O1 O 0.17238(19) 0.21479(19) 0.34901(13) 0.0371(6) Uani 1 1 d . A .
O2 O 0.33897(18) 0.45689(18) 0.31775(12) 0.0317(5) Uani 1 1 d . A .
N1 N 0.2171(2) 0.2750(2) 0.55335(14) 0.0369(7) Uani 1 1 d . . .
N3 N 0.4421(2) 0.2720(2) 0.15804(14) 0.0335(7) Uani 1 1 d . . .
P1 P 0.14930(7) 0.12491(7) 0.34148(5) 0.0337(2) Uani 1 1 d . . .
P2 P 0.40550(7) 0.52139(6) 0.32216(4) 0.02890(18) Uani 1 1 d . . .
Si1 Si 0.10612(9) 0.31816(12) 0.59915(6) 0.0609(4) Uani 1 1 d . . .
Si3 Si 0.41844(10) 0.34041(8) 0.07493(5) 0.0401(3) Uani 1 1 d . B .
S1 S 0.33820(6) 0.27037(6) 0.45047(4) 0.02616(17) Uani 1 1 d . . .
S2 S 0.12472(7) 0.38778(8) 0.44541(4) 0.0448(3) Uani 1 1 d . . .
S3 S 0.00722(6) 0.41054(8) 0.27274(4) 0.0347(2) Uani 1 1 d . A .
S4 S 0.11612(7) 0.56302(7) 0.25941(5) 0.0401(2) Uani 1 1 d . A .
S5 S 0.25660(7) 0.35998(7) 0.18494(4) 0.0361(2) Uani 1 1 d . . .
S6 S 0.40594(6) 0.22607(6) 0.28500(4) 0.02766(17) Uani 1 1 d . . .
C1 C 0.2277(3) 0.3072(3) 0.48799(17) 0.0339(8) Uani 1 1 d . . .
C2 C 0.30119(9) 0.20843(8) 0.59034(6) 0.0272(7) Uani 1 1 d G . .
C3 C 0.36023(10) 0.23986(7) 0.62827(6) 0.0372(8) Uani 1 1 d G . .
C4 C 0.43908(9) 0.17421(9) 0.66733(6) 0.0425(9) Uani 1 1 d G . .
C5 C 0.45888(9) 0.07714(8) 0.66845(6) 0.0404(9) Uani 1 1 d G . .
C6 C 0.39983(9) 0.04571(7) 0.63052(6) 0.0392(9) Uani 1 1 d G . .
C7 C 0.32099(9) 0.11136(8) 0.59147(6) 0.0303(7) Uani 1 1 d G . .
F1 F 0.26384(12) 0.08094(11) 0.55476(8) 0.0499(6) Uani 1 1 d G . .
F2 F 0.41900(13) -0.04825(7) 0.63161(8) 0.0672(8) Uani 1 1 d G . .
F3 F 0.53519(12) 0.01360(10) 0.70625(8) 0.0641(8) Uani 1 1 d G . .
F4 F 0.49622(13) 0.20463(12) 0.70403(8) 0.0721(9) Uani 1 1 d G . .
F5 F 0.34107(15) 0.33383(8) 0.62718(9) 0.0642(8) Uani 1 1 d G . .
C8 C -0.0079(4) 0.2909(5) 0.5722(3) 0.084(2) Uani 1 1 d . . .
H8a H -0.0294 0.3315 0.5300 0.127 Uiso 1 1 calc R . .
H8b H -0.0615 0.3019 0.6025 0.127 Uiso 1 1 calc R . .
H8c H 0.0080 0.2251 0.5700 0.127 Uiso 1 1 calc R . .
C9 C 0.0958(5) 0.4455(4) 0.5975(2) 0.082(2) Uani 1 1 d . . .
H9a H 0.1613 0.4533 0.6064 0.124 Uiso 1 1 calc R . .
H9b H 0.0488 0.4643 0.6298 0.124 Uiso 1 1 calc R . .
H9c H 0.0718 0.4848 0.5554 0.124 Uiso 1 1 calc R . .
C10 C 0.1352(4) 0.2434(5) 0.6842(2) 0.088(2) Uani 1 1 d . . .
H10a H 0.1501 0.1769 0.6841 0.132 Uiso 1 1 calc R . .
H10b H 0.0775 0.2585 0.7109 0.132 Uiso 1 1 calc R . .
H10c H 0.1929 0.2567 0.7011 0.132 Uiso 1 1 calc R . .
C11 C 0.0299(3) 0.5167(3) 0.23127(17) 0.0399(10) Uani 1 1 d . . .
N2 N -0.0185(3) 0.5774(3) 0.1757(2) 0.0296(14) Uani 0.55 1 d PGDU A 1
C12 C -0.0942(2) 0.5421(2) 0.15065(14) 0.0366(17) Uani 0.55 1 d PGU A 1
C13 C -0.0648(2) 0.4729(2) 0.11490(14) 0.047(2) Uani 0.55 1 d PGU A 1
C14 C -0.1381(3) 0.4388(2) 0.09064(14) 0.059(2) Uani 0.55 1 d PGU A 1
C15 C -0.2407(2) 0.4740(3) 0.10213(15) 0.056(2) Uani 0.55 1 d PGU A 1
C16 C -0.2702(2) 0.5432(3) 0.13788(15) 0.060(2) Uani 0.55 1 d PGU A 1
C17 C -0.1969(2) 0.5773(3) 0.16214(15) 0.046(2) Uani 0.55 1 d PGU A 1
F6 F -0.2254(3) 0.6442(3) 0.1967(2) 0.070(2) Uani 0.55 1 d PGU A 1
F7 F -0.3696(2) 0.5772(4) 0.1490(2) 0.106(3) Uani 0.55 1 d PGU A 1
F8 F -0.3117(3) 0.4410(4) 0.0786(2) 0.099(3) Uani 0.55 1 d PGU A 1
F9 F -0.1096(3) 0.3718(3) 0.0560(2) 0.090(2) Uani 0.55 1 d PGU A 1
F10 F 0.0346(2) 0.4389(3) 0.1038(2) 0.0644(19) Uani 0.55 1 d PGU A 1
Si2 Si 0.0196(4) 0.6793(3) 0.1235(2) 0.0377(9) Uani 0.55 1 d PDU A 1
C18 C -0.0667(12) 0.7115(11) 0.0510(7) 0.059(4) Uani 0.55 1 d PDU A 1
H18a H -0.1359 0.7312 0.0637 0.088 Uiso 0.55 1 calc PR A 1
H18b H -0.0586 0.6569 0.0330 0.088 Uiso 0.55 1 calc PR A 1
H18c H -0.0499 0.7630 0.0189 0.088 Uiso 0.55 1 calc PR A 1
C19 C -0.0042(13) 0.7864(8) 0.1585(7) 0.057(3) Uani 0.55 1 d PDU A 1
H19a H -0.0742 0.8031 0.1704 0.086 Uiso 0.55 1 calc PR A 1
H19b H 0.0108 0.8391 0.1268 0.086 Uiso 0.55 1 calc PR A 1
H19c H 0.0385 0.7719 0.1963 0.086 Uiso 0.55 1 calc PR A 1
C20 C 0.1541(7) 0.6414(10) 0.0987(7) 0.047(3) Uani 0.55 1 d PDU A 1
H20a H 0.1624 0.5866 0.0809 0.070 Uiso 0.55 1 calc PR A 1
H20b H 0.1984 0.6252 0.1359 0.070 Uiso 0.55 1 calc PR A 1
H20c H 0.1708 0.6929 0.0666 0.070 Uiso 0.55 1 calc PR A 1
N2' N -0.0190(3) 0.5467(3) 0.1697(2) 0.038(2) Uani 0.45 1 d PGDU A 2
C12' C -0.0886(3) 0.5031(3) 0.14632(17) 0.038(2) Uani 0.45 1 d PGU A 2
C13' C -0.1931(3) 0.5417(2) 0.14802(16) 0.044(2) Uani 0.45 1 d PGU A 2
C14' C -0.2605(2) 0.4995(3) 0.12539(16) 0.049(2) Uani 0.45 1 d PGU A 2
C15' C -0.2234(2) 0.4186(3) 0.10106(16) 0.050(2) Uani 0.45 1 d PGU A 2
C16' C -0.1189(3) 0.3799(3) 0.09937(15) 0.053(2) Uani 0.45 1 d PGU A 2
C17' C -0.0514(2) 0.4221(3) 0.12199(16) 0.043(2) Uani 0.45 1 d PGU A 2
F6' F 0.0498(2) 0.3847(3) 0.1204(2) 0.059(2) Uani 0.45 1 d PGU A 2
F7' F -0.0829(3) 0.3016(3) 0.0758(2) 0.068(2) Uani 0.45 1 d PGU A 2
F8' F -0.2887(3) 0.3777(4) 0.0792(2) 0.069(2) Uani 0.45 1 d PGU A 2
F9' F -0.3617(2) 0.5369(3) 0.1270(2) 0.065(2) Uani 0.45 1 d PGU A 2
F10' F -0.2290(3) 0.6201(3) 0.1716(2) 0.0480(17) Uani 0.45 1 d PGU A 2
Si2' Si 0.0101(4) 0.6517(4) 0.1132(3) 0.0409(11) Uani 0.45 1 d PDU A 2
C18' C -0.0796(13) 0.6800(14) 0.0423(8) 0.069(6) Uani 0.45 1 d PDU A 2
H18a' H -0.1483 0.6989 0.0561 0.103 Uiso 0.45 1 calc PR A 2
H18b' H -0.0714 0.6242 0.0255 0.103 Uiso 0.45 1 calc PR A 2
H18c' H -0.0649 0.7312 0.0090 0.103 Uiso 0.45 1 calc PR A 2
C19' C -0.0122(14) 0.7579(9) 0.1481(8) 0.058(3) Uani 0.45 1 d PDU A 2
H19a' H -0.0815 0.7737 0.1615 0.087 Uiso 0.45 1 calc PR A 2
H19b' H 0.0009 0.8111 0.1159 0.087 Uiso 0.45 1 calc PR A 2
H19c' H 0.0324 0.7437 0.1849 0.087 Uiso 0.45 1 calc PR A 2
C20' C 0.1430(7) 0.6157(13) 0.0854(9) 0.044(4) Uani 0.45 1 d PDU A 2
H20a' H 0.1508 0.5608 0.0678 0.066 Uiso 0.45 1 calc PR A 2
H20b' H 0.1893 0.6003 0.1215 0.066 Uiso 0.45 1 calc PR A 2
H20c' H 0.1573 0.6677 0.0525 0.066 Uiso 0.45 1 calc PR A 2
C21 C 0.3740(3) 0.2844(2) 0.20673(16) 0.0286(7) Uani 1 1 d . B 2
C22 C 0.54138(9) 0.20899(9) 0.17548(7) 0.0375(9) Uani 1 1 d G B .
C23 C 0.55843(9) 0.11169(9) 0.17796(7) 0.0465(10) Uani 1 1 d G . .
C24 C 0.65453(10) 0.05061(8) 0.19499(7) 0.0543(12) Uani 1 1 d G B .
C25 C 0.73358(9) 0.08684(9) 0.20955(7) 0.0584(13) Uani 1 1 d G . .
C26 C 0.71653(9) 0.18414(10) 0.20707(6) 0.0511(11) Uani 1 1 d G B .
C27 C 0.62043(9) 0.24521(8) 0.19004(6) 0.0406(9) Uani 1 1 d G . .
F11 F 0.60392(12) 0.33939(8) 0.18764(9) 0.0511(6) Uani 1 1 d G B .
F12 F 0.79304(10) 0.21920(13) 0.22116(9) 0.0734(9) Uani 1 1 d G . .
F13 F 0.82659(10) 0.02772(12) 0.22603(10) 0.0820(11) Uani 1 1 d G B .
F14 F 0.67103(14) -0.04356(8) 0.19739(10) 0.0790(10) Uani 1 1 d G . .
F15 F 0.48192(11) 0.07663(11) 0.16387(10) 0.0558(7) Uani 1 1 d G B .
C28 C 0.5338(5) 0.2898(4) 0.0315(2) 0.0633(15) Uani 1 1 d . . .
H28a H 0.5928 0.3002 0.0489 0.095 Uiso 1 1 calc R B .
H28b H 0.5265 0.3209 -0.0139 0.095 Uiso 1 1 calc R . .
H28c H 0.5414 0.2224 0.0372 0.095 Uiso 1 1 calc R . .
C29 C 0.3046(5) 0.3209(4) 0.0391(2) 0.0686(16) Uani 1 1 d . . .
H29a H 0.2977 0.2575 0.0586 0.103 Uiso 1 1 calc R B .
H29b H 0.3129 0.3284 -0.0069 0.103 Uiso 1 1 calc R . .
H29c H 0.2448 0.3670 0.0470 0.103 Uiso 1 1 calc R . .
C30 C 0.4121(3) 0.4684(3) 0.0702(2) 0.0432(9) Uani 1 1 d . . .
H30a H 0.3550 0.4943 0.0942 0.065 Uiso 1 1 calc R B .
H30b H 0.4047 0.5038 0.0256 0.065 Uiso 1 1 calc R . .
H30c H 0.4735 0.4731 0.0883 0.065 Uiso 1 1 calc R . .
C31 C 0.24408(16) 0.02125(14) 0.38298(12) 0.0325(8) Uani 1 1 d G C .
C32 C 0.31455(17) 0.03415(13) 0.42347(12) 0.0349(8) Uani 1 1 d G . .
H32 H 0.3143 0.0955 0.4266 0.046 Uiso 1 1 calc R C .
C33 C 0.38536(16) -0.04489(17) 0.45929(12) 0.0361(8) Uani 1 1 d G C .
H33 H 0.4324 -0.0363 0.4863 0.048 Uiso 1 1 calc R . .
C34 C 0.38570(19) -0.13684(14) 0.45461(12) 0.0403(9) Uani 1 1 d G . .
H34 H 0.4329 -0.1896 0.4785 0.054 Uiso 1 1 calc R C .
C35 C 0.3152(2) -0.14974(13) 0.41412(14) 0.0566(13) Uani 1 1 d G C .
H35 H 0.3155 -0.2111 0.4110 0.075 Uiso 1 1 calc R . .
C36 C 0.2444(2) -0.07070(17) 0.37830(13) 0.0515(11) Uani 1 1 d G . .
H36 H 0.1974 -0.0793 0.3513 0.068 Uiso 1 1 calc R C .
C37 C 0.0253(6) 0.1182(6) 0.3724(4) 0.042(2) Uani 0.60 1 d PGU C 1
C38 C -0.0118(8) 0.1636(6) 0.4218(4) 0.046(2) Uani 0.60 1 d PGU C 1
H38 H 0.0226 0.2037 0.4337 0.061 Uiso 0.60 1 calc PR C 1
C39 C -0.1005(8) 0.1488(6) 0.4535(4) 0.059(3) Uani 0.60 1 d PGU C 1
H39 H -0.1253 0.1791 0.4865 0.078 Uiso 0.60 1 calc PR C 1
C40 C -0.1522(5) 0.0887(6) 0.4357(3) 0.062(3) Uani 0.60 1 d PGU C 1
H40 H -0.2114 0.0789 0.4568 0.083 Uiso 0.60 1 calc PR C 1
C41 C -0.1151(5) 0.0433(5) 0.3862(3) 0.067(2) Uani 0.60 1 d PGU C 1
H41 H -0.1496 0.0032 0.3743 0.089 Uiso 0.60 1 calc PR C 1
C42 C -0.0264(5) 0.0581(5) 0.3545(3) 0.0544(19) Uani 0.60 1 d PGU C 1
H42 H -0.0017 0.0278 0.3215 0.072 Uiso 0.60 1 calc PR C 1
C37' C 0.0366(9) 0.1109(9) 0.3859(7) 0.042(3) Uani 0.40 1 d PGU C 2
C38' C -0.0157(12) 0.1886(7) 0.4100(7) 0.056(4) Uani 0.40 1 d PGU C 2
H38' H 0.0085 0.2433 0.4027 0.075 Uiso 0.40 1 calc PR C 2
C39' C -0.1044(12) 0.1842(8) 0.4449(7) 0.074(5) Uani 0.40 1 d PGU C 2
H39' H -0.1393 0.2360 0.4609 0.098 Uiso 0.40 1 calc PR C 2
C40' C -0.1408(9) 0.1021(9) 0.4558(7) 0.088(6) Uani 0.40 1 d PGU C 2
H40' H -0.1999 0.0991 0.4791 0.117 Uiso 0.40 1 calc PR C 2
C41' C -0.0884(8) 0.0244(8) 0.4317(7) 0.097(5) Uani 0.40 1 d PGU C 2
H41' H -0.1127 -0.0304 0.4389 0.129 Uiso 0.40 1 calc PR C 2
C42' C 0.0003(8) 0.0288(7) 0.3968(6) 0.078(4) Uani 0.40 1 d PGU C 2
H42' H 0.0352 -0.0230 0.3807 0.104 Uiso 0.40 1 calc PR C 2
C43 C 0.1459(5) 0.1257(6) 0.2561(3) 0.038(2) Uani 0.65 1 d PGU C 1
C44 C 0.0600(4) 0.1760(5) 0.2174(3) 0.0599(19) Uani 0.65 1 d PGU C 1
H44 H 0.0022 0.2075 0.2357 0.080 Uiso 0.65 1 calc PR C 1
C45 C 0.0607(4) 0.1789(5) 0.1513(2) 0.071(2) Uani 0.65 1 d PGU C 1
H45 H 0.0034 0.2125 0.1255 0.094 Uiso 0.65 1 calc PR C 1
C46 C 0.1474(5) 0.1317(5) 0.1239(3) 0.060(2) Uani 0.65 1 d PGU C 1
H46 H 0.1479 0.1336 0.0798 0.080 Uiso 0.65 1 calc PR C 1
C47 C 0.2333(4) 0.0814(6) 0.1626(4) 0.051(3) Uani 0.65 1 d PGU C 1
H47 H 0.2912 0.0499 0.1443 0.068 Uiso 0.65 1 calc PR C 1
C48 C 0.2326(4) 0.0784(6) 0.2287(4) 0.042(2) Uani 0.65 1 d PGU C 1
H48 H 0.2899 0.0449 0.2545 0.055 Uiso 0.65 1 calc PR C 1
C43' C 0.1427(9) 0.1076(11) 0.2635(6) 0.040(4) Uani 0.35 1 d PGU C 2
C44' C 0.0508(8) 0.1069(10) 0.2371(5) 0.069(4) Uani 0.35 1 d PGU C 2
H44' H -0.0073 0.1115 0.2621 0.092 Uiso 0.35 1 calc PR C 2
C45' C 0.0462(8) 0.0995(11) 0.1732(6) 0.089(5) Uani 0.35 1 d PGU C 2
H45' H -0.0150 0.0991 0.1556 0.119 Uiso 0.35 1 calc PR C 2
C46' C 0.1335(11) 0.0927(10) 0.1357(5) 0.071(4) Uani 0.35 1 d PGU C 2
H46' H 0.1304 0.0877 0.0931 0.094 Uiso 0.35 1 calc PR C 2
C47' C 0.2253(9) 0.0933(12) 0.1621(8) 0.051(4) Uani 0.35 1 d PGU C 2
H47' H 0.2834 0.0888 0.1371 0.068 Uiso 0.35 1 calc PR C 2
C48' C 0.2299(7) 0.1007(13) 0.2260(8) 0.033(3) Uani 0.35 1 d PGU C 2
H48' H 0.2911 0.1012 0.2436 0.043 Uiso 0.35 1 calc PR C 2
C49 C 0.3748(5) 0.6333(4) 0.2606(3) 0.035(2) Uani 0.65 1 d PGU D 1
C50 C 0.4144(5) 0.6350(4) 0.1988(3) 0.060(3) Uani 0.65 1 d PGU D 1
H50 H 0.4593 0.5806 0.1907 0.080 Uiso 0.65 1 calc PR D 1
C51 C 0.3869(6) 0.7181(5) 0.1491(3) 0.081(4) Uani 0.65 1 d PGU D 1
H51 H 0.4134 0.7192 0.1079 0.108 Uiso 0.65 1 calc PR D 1
C52 C 0.3197(6) 0.7996(4) 0.1613(3) 0.065(3) Uani 0.65 1 d PGU D 1
H52 H 0.3013 0.8551 0.1282 0.087 Uiso 0.65 1 calc PR D 1
C53 C 0.2800(5) 0.7980(5) 0.2231(3) 0.0472(18) Uani 0.65 1 d PGU D 1
H53 H 0.2352 0.8524 0.2312 0.063 Uiso 0.65 1 calc PR D 1
C54 C 0.3075(5) 0.7149(6) 0.2728(3) 0.0388(16) Uani 0.65 1 d PGU D 1
H54 H 0.2811 0.7138 0.3140 0.052 Uiso 0.65 1 calc PR D 1
C49' C 0.3793(11) 0.6215(10) 0.2540(5) 0.040(4) Uani 0.35 1 d PGU D 2
C50' C 0.3846(9) 0.6076(8) 0.1912(6) 0.042(3) Uani 0.35 1 d PGU D 2
H50' H 0.4060 0.5461 0.1848 0.056 Uiso 0.35 1 calc PR D 2
C51' C 0.3579(10) 0.6861(9) 0.1381(5) 0.058(4) Uani 0.35 1 d PGU D 2
H51' H 0.3615 0.6769 0.0962 0.077 Uiso 0.35 1 calc PR D 2
C52' C 0.3259(13) 0.7785(8) 0.1477(7) 0.087(6) Uani 0.35 1 d PGU D 2
H52' H 0.3081 0.8308 0.1123 0.116 Uiso 0.35 1 calc PR D 2
C53' C 0.3205(14) 0.7923(9) 0.2105(8) 0.091(6) Uani 0.35 1 d PGU D 2
H53' H 0.2992 0.8538 0.2170 0.121 Uiso 0.35 1 calc PR D 2
C54' C 0.3472(13) 0.7138(12) 0.2636(6) 0.074(5) Uani 0.35 1 d PGU D 2
H54' H 0.3437 0.7230 0.3055 0.098 Uiso 0.35 1 calc PR D 2
C55 C 0.53702(13) 0.46108(16) 0.31795(12) 0.0313(7) Uani 1 1 d G D .
C56 C 0.61343(18) 0.50966(14) 0.30194(13) 0.0406(9) Uani 1 1 d G . .
H56 H 0.5968 0.5762 0.2905 0.054 Uiso 1 1 calc R D .
C57 C 0.71477(15) 0.4584(2) 0.30302(13) 0.0465(11) Uani 1 1 d G D .
H57 H 0.7657 0.4908 0.2923 0.062 Uiso 1 1 calc R . .
C58 C 0.73971(13) 0.3586(2) 0.32012(14) 0.0489(11) Uani 1 1 d G . .
H58 H 0.8073 0.3244 0.3208 0.065 Uiso 1 1 calc R D .
C59 C 0.66330(18) 0.31002(14) 0.33613(14) 0.0448(10) Uani 1 1 d G D .
H59 H 0.6799 0.2434 0.3475 0.060 Uiso 1 1 calc R . .
C60 C 0.56196(15) 0.36126(16) 0.33504(13) 0.0376(8) Uani 1 1 d G . .
H60 H 0.5110 0.3289 0.3457 0.050 Uiso 1 1 calc R D .
C61 C 0.38771(18) 0.55740(19) 0.39735(10) 0.0357(8) Uani 1 1 d G D .
C62 C 0.29816(17) 0.5514(2) 0.43090(13) 0.0441(10) Uani 1 1 d G . .
H62 H 0.2492 0.5296 0.4140 0.059 Uiso 1 1 calc R D .
C63 C 0.28205(18) 0.5781(2) 0.48973(13) 0.0573(13) Uani 1 1 d G D .
H63 H 0.2223 0.5741 0.5121 0.076 Uiso 1 1 calc R . .
C64 C 0.3555(2) 0.6108(2) 0.51502(11) 0.0561(13) Uani 1 1 d G . .
H64 H 0.3447 0.6286 0.5543 0.075 Uiso 1 1 calc R D .
C65 C 0.4450(2) 0.61678(19) 0.48147(13) 0.0506(12) Uani 1 1 d G D .
H65 H 0.4940 0.6386 0.4983 0.067 Uiso 1 1 calc R . .
C66 C 0.46115(16) 0.59009(19) 0.42263(12) 0.0404(9) Uani 1 1 d G . .
H66 H 0.5209 0.5941 0.4003 0.054 Uiso 1 1 calc R 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 O1 2.369(3) . ?
Ce1 O2 2.370(2) . ?
Ce1 S5 2.9390(9) . ?
Ce1 S2 2.9506(10) . ?
Ce1 S6 2.9882(9) . ?
Ce1 S4 2.9915(9) . ?
Ce1 S3 3.0083(8) . ?
Ce1 S1 3.0340(8) . ?
O1 P1 1.494(3) . ?
O2 P2 1.496(3) . ?
N1 C1 1.368(4) . ?
N1 C2 1.426(3) . ?
N1 Si1 1.823(3) . ?
N3 C21 1.373(5) . ?
N3 C22 1.440(3) . ?
N3 Si3 1.806(3) . ?
P1 C43' 1.749(11) . ?
P1 C37' 1.793(9) . ?
P1 C37 1.800(6) . ?
P1 C31 1.8024(19) . ?
P1 C43 1.814(5) . ?
P2 C49' 1.778(11) . ?
P2 C61 1.794(2) . ?
P2 C55 1.7962(19) . ?
P2 C49 1.813(6) . ?
Si1 C8 1.846(6) . ?
Si1 C9 1.855(7) . ?
Si1 C10 1.875(5) . ?
Si3 C30 1.862(4) . ?
Si3 C28 1.869(5) . ?
Si3 C29 1.871(5) . ?
S1 C1 1.699(4) . ?
S2 C1 1.718(3) . ?
S3 C11 1.704(4) . ?
S4 C11 1.698(4) . ?
S5 C21 1.712(4) . ?
S6 C21 1.696(3) . ?
C2 C7 1.3949 . ?
C2 C3 1.3950 . ?
C3 F5 1.3502 . ?
C3 C4 1.3950 . ?
C4 F4 1.3501 . ?
C4 C5 1.3949 . ?
C5 F3 1.3501 . ?
C5 C6 1.3950 . ?
C6 F2 1.3502 . ?
C6 C7 1.3950 . ?
C7 F1 1.3501 . ?
C11 N2 1.374(5) . ?
C11 N2' 1.412(6) . ?
N2 C12 1.4411 . ?
N2 Si2 1.822(5) . ?
C12 C17 1.3949 . ?
C12 C13 1.3950 . ?
C13 F10 1.3501 . ?
C13 C14 1.3950 . ?
C14 F9 1.3501 . ?
C14 C15 1.3949 . ?
C15 F8 1.3502 . ?
C15 C16 1.3949 . ?
C16 F7 1.3501 . ?
C16 C17 1.3949 . ?
C17 F6 1.3502 . ?
Si2 C20 1.866(7) . ?
Si2 C19 1.869(7) . ?
Si2 C18 1.871(7) . ?
N2' C12' 1.4406 . ?
N2' Si2' 1.840(6) . ?
C12' C13' 1.3950 . ?
C12' C17' 1.3950 . ?
C13' F10' 1.3501 . ?
C13' C14' 1.3950 . ?
C14' F9' 1.3501 . ?
C14' C15' 1.3949 . ?
C15' F8' 1.3502 . ?
C15' C16' 1.3949 . ?
C16' F7' 1.3502 . ?
C16' C17' 1.3949 . ?
C17' F6' 1.3501 . ?
Si2' C19' 1.857(8) . ?
Si2' C20' 1.863(8) . ?
Si2' C18' 1.879(8) . ?
C22 C23 1.3950 . ?
C22 C27 1.3950 . ?
C23 F15 1.3501 . ?
C23 C24 1.3949 . ?
C24 F14 1.3502 . ?
C24 C25 1.3950 . ?
C25 F13 1.3501 . ?
C25 C26 1.3949 . ?
C26 F12 1.3502 . ?
C26 C27 1.3950 . ?
C27 F11 1.3501 . ?
C31 C32 1.3944 . ?
C31 C36 1.3944 . ?
C32 C33 1.3943 . ?
C33 C34 1.3944 . ?
C34 C35 1.3944 . ?
C35 C36 1.3944 . ?
C37 C38 1.3944 . ?
C37 C42 1.3944 . ?
C38 C39 1.3944 . ?
C39 C40 1.3944 . ?
C40 C41 1.3944 . ?
C41 C42 1.3944 . ?
C37' C42' 1.3950 . ?
C37' C38' 1.3951 . ?
C38' C39' 1.3951 . ?
C39' C40' 1.3949 . ?
C40' C41' 1.3950 . ?
C41' C42' 1.3951 . ?
C43 C44 1.3944 . ?
C43 C48 1.3944 . ?
C44 C45 1.3944 . ?
C45 C46 1.3944 . ?
C46 C47 1.3944 . ?
C47 C48 1.3943 . ?
C43' C48' 1.3950 . ?
C43' C44' 1.3950 . ?
C44' C45' 1.3949 . ?
C45' C46' 1.3950 . ?
C46' C47' 1.3949 . ?
C47' C48' 1.3950 . ?
C49 C50 1.3950 . ?
C49 C54 1.3951 . ?
C50 C51 1.3950 . ?
C51 C52 1.3950 . ?
C52 C53 1.3950 . ?
C53 C54 1.3949 . ?
C49' C50' 1.3950 . ?
C49' C54' 1.3951 . ?
C50' C51' 1.3950 . ?
C51' C52' 1.3951 . ?
C52' C53' 1.3951 . ?
C53' C54' 1.3950 . ?
C55 C56 1.3944 . ?
C55 C60 1.3944 . ?
C56 C57 1.3944 . ?
C57 C58 1.3944 . ?
C58 C59 1.3944 . ?
C59 C60 1.3944 . ?
C61 C62 1.3943 . ?
C61 C66 1.3944 . ?
C62 C63 1.3944 . ?
C63 C64 1.3944 . ?
C64 C65 1.3944 . ?
C65 C66 1.3944 . ?

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
O1 Ce1 O2 154.42(9) . . ?
O1 Ce1 S5 94.45(7) . . ?
O2 Ce1 S5 90.60(6) . . ?
O1 Ce1 S2 84.03(7) . . ?
O2 Ce1 S2 98.29(7) . . ?
S5 Ce1 S2 162.51(3) . . ?
O1 Ce1 S6 78.56(7) . . ?
O2 Ce1 S6 82.27(6) . . ?
S5 Ce1 S6 60.37(2) . . ?
S2 Ce1 S6 135.60(2) . . ?
O1 Ce1 S4 133.61(7) . . ?
O2 Ce1 S4 71.96(6) . . ?
S5 Ce1 S4 79.68(3) . . ?
S2 Ce1 S4 88.74(3) . . ?
S6 Ce1 S4 131.96(3) . . ?
O1 Ce1 S3 74.53(7) . . ?
O2 Ce1 S3 131.03(6) . . ?
S5 Ce1 S3 79.21(3) . . ?
S2 Ce1 S3 83.62(3) . . ?
S6 Ce1 S3 128.85(3) . . ?
S4 Ce1 S3 59.12(3) . . ?
O1 Ce1 S1 81.42(7) . . ?
O2 Ce1 S1 77.99(6) . . ?
S5 Ce1 S1 137.46(2) . . ?
S2 Ce1 S1 59.65(2) . . ?
S6 Ce1 S1 77.43(2) . . ?
S4 Ce1 S1 132.23(3) . . ?
S3 Ce1 S1 137.92(2) . . ?
P1 O1 Ce1 159.96(17) . . ?
P2 O2 Ce1 172.67(16) . . ?
C1 N1 C2 118.7(3) . . ?
C1 N1 Si1 124.8(2) . . ?
C2 N1 Si1 116.25(19) . . ?
C21 N3 C22 118.1(2) . . ?
C21 N3 Si3 123.2(2) . . ?
C22 N3 Si3 118.3(2) . . ?
O1 P1 C43' 119.0(5) . . ?
O1 P1 C37' 108.2(4) . . ?
C43' P1 C37' 111.2(6) . . ?
O1 P1 C37 110.2(3) . . ?
C43' P1 C37 102.4(5) . . ?
C37' P1 C37 10.0(6) . . ?
O1 P1 C31 110.71(13) . . ?
C43' P1 C31 103.9(5) . . ?
C37' P1 C31 102.5(4) . . ?
C37 P1 C31 110.1(3) . . ?
O1 P1 C43 109.9(3) . . ?
C43' P1 C43 9.1(7) . . ?
C37' P1 C43 116.0(5) . . ?
C37 P1 C43 106.6(3) . . ?
C31 P1 C43 109.2(3) . . ?
O2 P2 C49' 108.8(4) . . ?
O2 P2 C61 111.00(14) . . ?
C49' P2 C61 111.8(5) . . ?
O2 P2 C55 110.45(13) . . ?
C49' P2 C55 106.7(5) . . ?
C61 P2 C55 107.95(12) . . ?
O2 P2 C49 112.8(2) . . ?
C49' P2 C49 7.8(6) . . ?
C61 P2 C49 104.1(2) . . ?
C55 P2 C49 110.3(2) . . ?
N1 Si1 C8 111.0(2) . . ?
N1 Si1 C9 108.9(2) . . ?
C8 Si1 C9 116.2(3) . . ?
N1 Si1 C10 104.39(18) . . ?
C8 Si1 C10 106.2(3) . . ?
C9 Si1 C10 109.5(3) . . ?
N3 Si3 C30 109.53(18) . . ?
N3 Si3 C28 103.84(19) . . ?
C30 Si3 C28 108.8(2) . . ?
N3 Si3 C29 111.63(19) . . ?
C30 Si3 C29 114.0(2) . . ?
C28 Si3 C29 108.5(3) . . ?
C1 S1 Ce1 87.52(12) . . ?
C1 S2 Ce1 89.93(13) . . ?
C11 S3 Ce1 85.74(12) . . ?
C11 S4 Ce1 86.39(14) . . ?
C21 S5 Ce1 88.43(12) . . ?
C21 S6 Ce1 87.10(12) . . ?
N1 C1 S1 121.6(3) . . ?
N1 C1 S2 117.1(3) . . ?
S1 C1 S2 121.3(2) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 N1 120.11(17) . . ?
C3 C2 N1 119.79(16) . . ?
F5 C3 C2 120.0 . . ?
F5 C3 C4 120.0 . . ?
C2 C3 C4 120.0 . . ?
F4 C4 C5 120.0 . . ?
F4 C4 C3 120.0 . . ?
C5 C4 C3 120.0 . . ?
F3 C5 C4 120.0 . . ?
F3 C5 C6 120.0 . . ?
C4 C5 C6 120.0 . . ?
F2 C6 C7 120.0 . . ?
F2 C6 C5 120.0 . . ?
C7 C6 C5 120.0 . . ?
F1 C7 C2 120.0 . . ?
F1 C7 C6 120.0 . . ?
C2 C7 C6 120.0 . . ?
N2 C11 N2' 20.8(2) . . ?
N2 C11 S4 111.4(3) . . ?
N2' C11 S4 128.1(3) . . ?
N2 C11 S3 127.6(3) . . ?
N2' C11 S3 110.1(3) . . ?
S4 C11 S3 121.0(2) . . ?
C11 N2 C12 113.5(3) . . ?
C11 N2 Si2 127.5(3) . . ?
C12 N2 Si2 117.6(2) . . ?
C17 C12 C13 120.0 . . ?
C17 C12 N2 120.0 . . ?
C13 C12 N2 120.0 . . ?
F10 C13 C12 120.0 . . ?
F10 C13 C14 120.0 . . ?
C12 C13 C14 120.0 . . ?
F9 C14 C15 120.0 . . ?
F9 C14 C13 120.0 . . ?
C15 C14 C13 120.0 . . ?
F8 C15 C16 120.0 . . ?
F8 C15 C14 120.0 . . ?
C16 C15 C14 120.0 . . ?
F7 C16 C17 120.0 . . ?
F7 C16 C15 120.0 . . ?
C17 C16 C15 120.0 . . ?
F6 C17 C16 120.0 . . ?
F6 C17 C12 120.0 . . ?
C16 C17 C12 120.0 . . ?
N2 Si2 C20 109.9(5) . . ?
N2 Si2 C19 114.0(5) . . ?
C20 Si2 C19 112.6(6) . . ?
N2 Si2 C18 102.9(6) . . ?
C20 Si2 C18 109.5(6) . . ?
C19 Si2 C18 107.4(6) . . ?
C11 N2' C12' 126.7(3) . . ?
C11 N2' Si2' 116.7(3) . . ?
C12' N2' Si2' 116.6(2) . . ?
C13' C12' C17' 120.0 . . ?
C13' C12' N2' 120.0 . . ?
C17' C12' N2' 120.0 . . ?
F10' C13' C14' 120.0 . . ?
F10' C13' C12' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
F9' C14' C15' 120.0 . . ?
F9' C14' C13' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
F8' C15' C16' 120.0 . . ?
F8' C15' C14' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
F7' C16' C17' 120.0 . . ?
F7' C16' C15' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
F6' C17' C16' 120.0 . . ?
F6' C17' C12' 120.0 . . ?
C16' C17' C12' 120.0 . . ?
N2' Si2' C19' 113.1(6) . . ?
N2' Si2' C20' 108.2(7) . . ?
C19' Si2' C20' 112.6(7) . . ?
N2' Si2' C18' 104.8(7) . . ?
C19' Si2' C18' 108.8(7) . . ?
C20' Si2' C18' 108.9(7) . . ?
N3 C21 S6 120.7(3) . . ?
N3 C21 S5 117.3(2) . . ?
S6 C21 S5 122.0(2) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 N3 120.02(15) . . ?
C27 C22 N3 119.98(15) . . ?
F15 C23 C24 120.0 . . ?
F15 C23 C22 120.0 . . ?
C24 C23 C22 120.0 . . ?
F14 C24 C23 120.0 . . ?
F14 C24 C25 120.0 . . ?
C23 C24 C25 120.0 . . ?
F13 C25 C26 120.0 . . ?
F13 C25 C24 120.0 . . ?
C26 C25 C24 120.0 . . ?
F12 C26 C25 120.0 . . ?
F12 C26 C27 120.0 . . ?
C25 C26 C27 120.0 . . ?
F11 C27 C26 120.0 . . ?
F11 C27 C22 120.0 . . ?
C26 C27 C22 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 118.30(14) . . ?
C36 C31 P1 121.59(14) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P1 118.2(5) . . ?
C42 C37 P1 121.1(5) . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C42' C37' C38' 120.0 . . ?
C42' C37' P1 124.0(7) . . ?
C38' C37' P1 116.0(7) . . ?
C39' C38' C37' 120.0 . . ?
C40' C39' C38' 120.0 . . ?
C39' C40' C41' 120.0 . . ?
C40' C41' C42' 120.0 . . ?
C37' C42' C41' 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 P1 121.0(4) . . ?
C48 C43 P1 118.9(4) . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C48' C43' C44' 120.0 . . ?
C48' C43' P1 118.7(8) . . ?
C44' C43' P1 121.2(8) . . ?
C45' C44' C43' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C47' C46' C45' 120.0 . . ?
C46' C47' C48' 120.0 . . ?
C43' C48' C47' 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P2 118.5(4) . . ?
C54 C49 P2 121.4(4) . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C50' C49' C54' 120.0 . . ?
C50' C49' P2 120.2(8) . . ?
C54' C49' P2 119.6(8) . . ?
C49' C50' C51' 120.0 . . ?
C50' C51' C52' 120.0 . . ?
C53' C52' C51' 120.0 . . ?
C54' C53' C52' 120.0 . . ?
C53' C54' C49' 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P2 122.85(14) . . ?
C60 C55 P2 117.06(14) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C55 C60 C59 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P2 118.41(14) . . ?
C66 C61 P2 121.59(14) . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.785
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.101

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.026 0.000 0.000 425 72 ' '
2 -0.058 0.138 0.715 24 1 ' '
3 0.058 0.862 0.285 24 1 ' '
####################################################################### 
# 
# 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_UP4507
_database_code_depnum_ccdc_archive 'CCDC 1477326'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;

#Compound 3 

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H69 Ce F15 N9 Si3'
_chemical_formula_weight         1281.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c      '
_symmetry_Int_Tables_number      15

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

_cell_length_a                   23.8000(14)
_cell_length_b                   12.7595(7)
_cell_length_c                   40.727(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.599(3)
_cell_angle_gamma                90.00
_cell_volume                     12259.2(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.44
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5240
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            141222
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.53
_reflns_number_total             14121
_reflns_number_gt                12987
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+70.1126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14121
_refine_ls_number_parameters     797
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.374949(8) 0.679018(15) 0.125345(4) 0.02648(6) Uani 1 1 d . . .
Si1 Si 0.36681(7) 0.47397(13) 0.01017(4) 0.0641(4) Uani 1 1 d . A .
F1 F 0.41951(12) 0.3422(2) 0.15131(6) 0.0589(7) Uani 1 1 d . . .
F2 F 0.52017(14) 0.2449(3) 0.15791(7) 0.0697(8) Uani 1 1 d . . .
F3 F 0.59722(14) 0.2886(3) 0.11639(9) 0.0792(10) Uani 1 1 d . . .
F4 F 0.57169(15) 0.4346(4) 0.06861(10) 0.1104(16) Uani 1 1 d . . .
F5 F 0.47286(13) 0.5396(3) 0.06350(9) 0.0840(11) Uani 1 1 d . . .
F6 F 0.38009(10) 0.9350(2) 0.19730(6) 0.0494(6) Uani 1 1 d . . .
F7 F 0.37124(13) 1.1451(2) 0.19590(8) 0.0652(8) Uani 1 1 d . . .
F8 F 0.29676(13) 1.2407(2) 0.14904(8) 0.0639(8) Uani 1 1 d . . .
F9 F 0.23047(12) 1.1223(2) 0.10383(7) 0.0590(7) Uani 1 1 d . . .
F10 F 0.23730(11) 0.9126(2) 0.10599(6) 0.0502(6) Uani 1 1 d . . .
F11 F 0.51244(16) 0.7549(3) 0.05013(8) 0.0850(11) Uani 1 1 d . . .
F12 F 0.49981(17) 0.8512(4) -0.00833(8) 0.1015(14) Uani 1 1 d . . .
F13 F 0.41264(17) 0.9869(4) -0.02453(9) 0.1025(14) Uani 1 1 d . . .
F14 F 0.33896(19) 1.0244(4) 0.01933(11) 0.1189(17) Uani 1 1 d . . .
F15 F 0.35306(14) 0.9300(4) 0.07868(9) 0.1073(16) Uani 1 1 d . . .
N1 N 0.39041(14) 0.4981(3) 0.10495(9) 0.0407(7) Uani 1 1 d . . .
N2 N 0.32289(14) 0.5962(3) 0.07654(8) 0.0413(8) Uani 1 1 d . . .
N3 N 0.35279(18) 0.4403(3) 0.04997(10) 0.0584(11) Uani 1 1 d D . .
N4 N 0.31515(13) 0.8069(2) 0.15119(8) 0.0336(6) Uani 1 1 d . . .
N5 N 0.33163(13) 0.6547(2) 0.17767(7) 0.0297(6) Uani 1 1 d . . .
N6 N 0.27075(13) 0.7802(3) 0.20013(8) 0.0348(7) Uani 1 1 d . . .
N7 N 0.43769(14) 0.7925(3) 0.09786(8) 0.0447(8) Uani 1 1 d . . .
N8 N 0.47915(13) 0.7012(3) 0.14110(8) 0.0386(7) Uani 1 1 d . . .
N9 N 0.53472(14) 0.8351(3) 0.11878(9) 0.0487(9) Uani 1 1 d D . .
C1 C 0.35490(17) 0.5114(3) 0.07625(10) 0.0416(9) Uani 1 1 d . A .
C2 C 0.44143(18) 0.4421(3) 0.10611(11) 0.0443(10) Uani 1 1 d . . .
C3 C 0.45614(19) 0.3671(3) 0.13032(10) 0.0449(9) Uani 1 1 d . . .
C4 C 0.5081(2) 0.3161(4) 0.13425(12) 0.0529(11) Uani 1 1 d . . .
C5 C 0.5464(2) 0.3382(4) 0.11281(14) 0.0597(13) Uani 1 1 d . . .
C6 C 0.5336(2) 0.4106(5) 0.08871(15) 0.0729(17) Uani 1 1 d . . .
C7 C 0.4824(2) 0.4632(4) 0.08622(14) 0.0609(14) Uani 1 1 d . . .
C8 C 0.2696(2) 0.6136(5) 0.05495(12) 0.0682(16) Uani 1 1 d . . .
H8 H 0.2689 0.5710 0.0349 0.091 Uiso 1 1 calc R . .
C9 C 0.2650(3) 0.7277(7) 0.04563(18) 0.118(3) Uani 1 1 d . . .
H9a H 0.2609 0.7688 0.0649 0.177 Uiso 1 1 calc R . .
H9b H 0.2325 0.7381 0.0293 0.177 Uiso 1 1 calc R . .
H9c H 0.2986 0.7491 0.0367 0.177 Uiso 1 1 calc R . .
C10 C 0.2220(3) 0.5812(11) 0.0734(2) 0.164(6) Uani 1 1 d . . .
H10a H 0.2271 0.6123 0.0950 0.246 Uiso 1 1 calc R . .
H10b H 0.2217 0.5063 0.0754 0.246 Uiso 1 1 calc R . .
H10c H 0.1866 0.6043 0.0615 0.246 Uiso 1 1 calc R . .
C11 C 0.3827(3) 0.6147(4) 0.00778(13) 0.0654(14) Uani 1 1 d . . .
H11a H 0.3507 0.6503 -0.0041 0.098 Uiso 1 1 calc R A .
H11b H 0.4151 0.6243 -0.0036 0.098 Uiso 1 1 calc R . .
H11c H 0.3905 0.6430 0.0297 0.098 Uiso 1 1 calc R . .
C12 C 0.3067(4) 0.4442(9) -0.02166(17) 0.147(5) Uani 1 1 d . . .
H12a H 0.3024 0.3697 -0.0238 0.220 Uiso 1 1 calc R A .
H12b H 0.3137 0.4736 -0.0425 0.220 Uiso 1 1 calc R . .
H12c H 0.2727 0.4740 -0.0153 0.220 Uiso 1 1 calc R . .
C13 C 0.4285(4) 0.3979(7) -0.00054(18) 0.120(3) Uani 1 1 d . . .
H13a H 0.4565 0.3922 0.0186 0.181 Uiso 1 1 calc R A .
H13b H 0.4446 0.4330 -0.0179 0.181 Uiso 1 1 calc R . .
H13c H 0.4162 0.3291 -0.0079 0.181 Uiso 1 1 calc R . .
C14 C 0.3224(4) 0.3402(6) 0.0482(2) 0.051(3) Uani 0.50 1 d PD A 1
H14 H 0.3169 0.3150 0.0252 0.068 Uiso 0.50 1 calc PR A 1
C15 C 0.2653(5) 0.3428(10) 0.0618(4) 0.087(4) Uani 0.50 1 d PD A 1
H15a H 0.2702 0.3750 0.0833 0.130 Uiso 0.50 1 calc PR A 1
H15b H 0.2516 0.2725 0.0636 0.130 Uiso 0.50 1 calc PR A 1
H15c H 0.2385 0.3823 0.0471 0.130 Uiso 0.50 1 calc PR A 1
C16 C 0.3611(6) 0.2650(11) 0.0697(4) 0.092(4) Uani 0.50 1 d PD A 1
H16a H 0.3981 0.2656 0.0628 0.138 Uiso 0.50 1 calc PR A 1
H16b H 0.3457 0.1954 0.0675 0.138 Uiso 0.50 1 calc PR A 1
H16c H 0.3638 0.2866 0.0925 0.138 Uiso 0.50 1 calc PR A 1
C14' C 0.3499(4) 0.3290(6) 0.0627(3) 0.054(3) Uani 0.50 1 d PD A 2
H14' H 0.3522 0.3348 0.0868 0.071 Uiso 0.50 1 calc PR A 2
C15' C 0.2919(5) 0.2821(11) 0.0509(3) 0.079(4) Uani 0.50 1 d PD A 2
H15a' H 0.2631 0.3240 0.0589 0.118 Uiso 0.50 1 calc PR A 2
H15b' H 0.2902 0.2120 0.0593 0.118 Uiso 0.50 1 calc PR A 2
H15c' H 0.2859 0.2808 0.0272 0.118 Uiso 0.50 1 calc PR A 2
C16' C 0.3962(5) 0.2479(7) 0.0562(3) 0.062(3) Uani 0.50 1 d PD A 2
H16a' H 0.3886 0.2225 0.0339 0.093 Uiso 0.50 1 calc PR A 2
H16b' H 0.3959 0.1903 0.0713 0.093 Uiso 0.50 1 calc PR A 2
H16c' H 0.4328 0.2810 0.0594 0.093 Uiso 0.50 1 calc PR A 2
C17 C 0.30654(14) 0.7466(3) 0.17743(8) 0.0290(7) Uani 1 1 d . . .
C18 C 0.30842(15) 0.9156(3) 0.15223(9) 0.0322(7) Uani 1 1 d . . .
C19 C 0.34149(16) 0.9796(3) 0.17423(10) 0.0404(9) Uani 1 1 d . . .
C20 C 0.33789(18) 1.0879(3) 0.17381(12) 0.0453(9) Uani 1 1 d . . .
C21 C 0.30050(19) 1.1360(3) 0.14992(12) 0.0452(10) Uani 1 1 d . . .
C22 C 0.26723(17) 1.0757(3) 0.12743(11) 0.0421(9) Uani 1 1 d . . .
C23 C 0.27101(16) 0.9679(3) 0.12846(9) 0.0365(8) Uani 1 1 d . . .
C24 C 0.31294(18) 0.5630(3) 0.19492(9) 0.0383(9) Uani 1 1 d . . .
H24 H 0.2905 0.5857 0.2122 0.051 Uiso 1 1 calc R . .
C25 C 0.3633(2) 0.5012(4) 0.21032(13) 0.0586(13) Uani 1 1 d . . .
H25a H 0.3861 0.4820 0.1935 0.088 Uiso 1 1 calc R . .
H25b H 0.3506 0.4391 0.2204 0.088 Uiso 1 1 calc R . .
H25c H 0.3853 0.5431 0.2269 0.088 Uiso 1 1 calc R . .
C26 C 0.2764(3) 0.4952(4) 0.16951(12) 0.0631(15) Uani 1 1 d . . .
H26a H 0.2451 0.5358 0.1590 0.095 Uiso 1 1 calc R . .
H26b H 0.2623 0.4360 0.1805 0.095 Uiso 1 1 calc R . .
H26c H 0.2988 0.4712 0.1531 0.095 Uiso 1 1 calc R . .
Si2 Si 0.29244(5) 0.79924(9) 0.24194(3) 0.0423(3) Uani 1 1 d D . .
C27 C 0.3647(2) 0.7471(4) 0.25275(12) 0.0613(13) Uani 1 1 d D . .
H27a H 0.3630 0.6722 0.2548 0.092 Uiso 1 1 calc R . .
H27b H 0.3814 0.7767 0.2734 0.092 Uiso 1 1 calc R . .
H27c H 0.3872 0.7651 0.2357 0.092 Uiso 1 1 calc R . .
C28 C 0.2445(2) 0.7328(4) 0.26816(12) 0.0636(14) Uani 1 1 d D . .
H28a H 0.2071 0.7619 0.2635 0.095 Uiso 1 1 calc R . .
H28b H 0.2586 0.7433 0.2911 0.095 Uiso 1 1 calc R . .
H28c H 0.2432 0.6592 0.2633 0.095 Uiso 1 1 calc R . .
C29 C 0.2958(2) 0.9396(3) 0.25369(12) 0.0558(12) Uani 1 1 d D . .
H29a H 0.3188 0.9767 0.2399 0.084 Uiso 1 1 calc R . .
H29b H 0.3121 0.9463 0.2764 0.084 Uiso 1 1 calc R . .
H29c H 0.2583 0.9686 0.2509 0.084 Uiso 1 1 calc R . .
C30 C 0.20989(16) 0.8020(3) 0.18674(14) 0.0504(11) Uani 1 1 d . . .
H30 H 0.2110 0.8043 0.1628 0.067 Uiso 1 1 calc R . .
C31 C 0.1886(2) 0.9131(5) 0.19398(14) 0.0666(15) Uani 1 1 d . . .
H31a H 0.1542 0.9276 0.1795 0.100 Uiso 1 1 calc R . .
H31b H 0.2169 0.9638 0.1903 0.100 Uiso 1 1 calc R . .
H31c H 0.1814 0.9169 0.2166 0.100 Uiso 1 1 calc R . .
C32 C 0.1706(2) 0.7163(6) 0.19002(17) 0.085(2) Uani 1 1 d . . .
H32a H 0.1872 0.6516 0.1841 0.128 Uiso 1 1 calc R . .
H32b H 0.1359 0.7284 0.1756 0.128 Uiso 1 1 calc R . .
H32c H 0.1629 0.7124 0.2125 0.128 Uiso 1 1 calc R . .
C33 C 0.48563(16) 0.7746(4) 0.11947(10) 0.0419(9) Uani 1 1 d . B .
C34 C 0.43552(17) 0.8434(3) 0.06754(10) 0.0418(9) Uani 1 1 d . . .
C35 C 0.4712(2) 0.8255(4) 0.04415(11) 0.0509(10) Uani 1 1 d . . .
C36 C 0.4635(2) 0.8732(5) 0.01350(12) 0.0612(13) Uani 1 1 d . . .
C37 C 0.4194(3) 0.9398(5) 0.00527(13) 0.0677(15) Uani 1 1 d . . .
C38 C 0.3824(2) 0.9588(5) 0.02716(14) 0.0699(15) Uani 1 1 d . . .
C39 C 0.3914(2) 0.9114(5) 0.05798(13) 0.0616(13) Uani 1 1 d . . .
C40 C 0.51640(17) 0.6898(4) 0.17242(10) 0.0466(10) Uani 1 1 d . . .
H40 H 0.5527 0.7250 0.1712 0.062 Uiso 1 1 calc R . .
C41 C 0.4875(2) 0.7365(6) 0.19983(12) 0.0724(17) Uani 1 1 d . . .
H41a H 0.4872 0.8114 0.1979 0.109 Uiso 1 1 calc R . .
H41b H 0.5078 0.7166 0.2209 0.109 Uiso 1 1 calc R . .
H41c H 0.4493 0.7110 0.1981 0.109 Uiso 1 1 calc R . .
C42 C 0.5261(3) 0.5725(5) 0.18041(15) 0.0792(18) Uani 1 1 d . . .
H42a H 0.4902 0.5376 0.1793 0.119 Uiso 1 1 calc R . .
H42b H 0.5464 0.5652 0.2023 0.119 Uiso 1 1 calc R . .
H42c H 0.5478 0.5418 0.1646 0.119 Uiso 1 1 calc R . .
Si3 Si 0.52991(11) 0.96477(19) 0.12788(6) 0.0440(5) Uani 0.55 1 d PDU B 1
C43 C 0.4601(3) 0.9924(7) 0.14040(18) 0.0449(17) Uani 0.55 1 d PDU B 1
H43a H 0.4318 0.9901 0.1213 0.067 Uiso 0.55 1 calc PR B 1
H43b H 0.4604 1.0607 0.1503 0.067 Uiso 0.55 1 calc PR B 1
H43c H 0.4516 0.9408 0.1562 0.067 Uiso 0.55 1 calc PR B 1
C44 C 0.5414(4) 1.0530(7) 0.0935(2) 0.063(2) Uani 0.55 1 d PDU B 1
H44a H 0.5814 1.0612 0.0929 0.095 Uiso 0.55 1 calc PR B 1
H44b H 0.5248 1.1201 0.0968 0.095 Uiso 0.55 1 calc PR B 1
H44c H 0.5241 1.0235 0.0729 0.095 Uiso 0.55 1 calc PR B 1
C45 C 0.5831(3) 0.9915(8) 0.1644(2) 0.068(3) Uani 0.55 1 d PDU B 1
H45a H 0.5754 0.9482 0.1825 0.102 Uiso 0.55 1 calc PR B 1
H45b H 0.5811 1.0639 0.1704 0.102 Uiso 0.55 1 calc PR B 1
H45c H 0.6203 0.9761 0.1590 0.102 Uiso 0.55 1 calc PR B 1
C46 C 0.5922(5) 0.7877(10) 0.1216(4) 0.059(4) Uani 0.55 1 d PDU B 1
H46 H 0.6096 0.7933 0.1447 0.079 Uiso 0.55 1 calc PR B 1
C47 C 0.5934(8) 0.6714(11) 0.1112(5) 0.075(4) Uani 0.55 1 d PDU B 1
H47a H 0.5696 0.6313 0.1238 0.113 Uiso 0.55 1 calc PR B 1
H47b H 0.6316 0.6455 0.1154 0.113 Uiso 0.55 1 calc PR B 1
H47c H 0.5798 0.6650 0.0880 0.113 Uiso 0.55 1 calc PR B 1
C48 C 0.6305(4) 0.8445(10) 0.1000(4) 0.083(4) Uani 0.55 1 d PDU B 1
H48a H 0.6314 0.9179 0.1052 0.124 Uiso 0.55 1 calc PR B 1
H48b H 0.6159 0.8350 0.0770 0.124 Uiso 0.55 1 calc PR B 1
H48c H 0.6681 0.8163 0.1041 0.124 Uiso 0.55 1 calc PR B 1
Si3' Si 0.59967(18) 0.7776(4) 0.11319(12) 0.0524(11) Uani 0.45 1 d PDU B 2
C43' C 0.5892(10) 0.6369(8) 0.1058(4) 0.063(4) Uani 0.45 1 d PDU B 2
H43a' H 0.5750 0.6055 0.1245 0.094 Uiso 0.45 1 calc PR B 2
H43b' H 0.6247 0.6051 0.1028 0.094 Uiso 0.45 1 calc PR B 2
H43c' H 0.5624 0.6264 0.0863 0.094 Uiso 0.45 1 calc PR B 2
C44' C 0.6539(4) 0.7989(13) 0.1494(2) 0.107(6) Uani 0.45 1 d PDU B 2
H44a' H 0.6437 0.8588 0.1616 0.161 Uiso 0.45 1 calc PR B 2
H44b' H 0.6900 0.8109 0.1420 0.161 Uiso 0.45 1 calc PR B 2
H44c' H 0.6561 0.7382 0.1634 0.161 Uiso 0.45 1 calc PR B 2
C45' C 0.6249(6) 0.8330(13) 0.0757(3) 0.101(6) Uani 0.45 1 d PDU B 2
H45a' H 0.5985 0.8160 0.0565 0.151 Uiso 0.45 1 calc PR B 2
H45b' H 0.6614 0.8039 0.0732 0.151 Uiso 0.45 1 calc PR B 2
H45c' H 0.6281 0.9078 0.0778 0.151 Uiso 0.45 1 calc PR B 2
C46' C 0.5263(10) 0.9490(9) 0.1112(8) 0.099(9) Uiso 0.25 1 d PDU B 2
H46' H 0.5180 0.9588 0.0872 0.132 Uiso 0.25 1 calc PR B 2
C47' C 0.4800(11) 1.003(2) 0.1285(7) 0.080(7) Uiso 0.25 1 d PDU B 2
H47a' H 0.4443 0.9686 0.1222 0.120 Uiso 0.25 1 calc PR B 2
H47b' H 0.4769 1.0752 0.1219 0.120 Uiso 0.25 1 calc PR B 2
H47c' H 0.4900 0.9987 0.1521 0.120 Uiso 0.25 1 calc PR B 2
C48' C 0.5811(11) 1.009(2) 0.1245(8) 0.093(8) Uiso 0.25 1 d PDU B 2
H48a' H 0.6126 0.9789 0.1153 0.140 Uiso 0.25 1 calc PR B 2
H48b' H 0.5876 1.0033 0.1482 0.140 Uiso 0.25 1 calc PR B 2
H48c' H 0.5771 1.0812 0.1182 0.140 Uiso 0.25 1 calc PR B 2
C46" C 0.526(3) 0.9471(13) 0.1254(9) 0.134(16) Uiso 0.20 1 d PDU B 3
H46" H 0.5667 0.9638 0.1292 0.178 Uiso 0.20 1 calc PR B 3
C47" C 0.5123(17) 1.028(3) 0.0973(9) 0.094(10) Uiso 0.20 1 d PDU B 3
H47a" H 0.5378 1.0181 0.0811 0.141 Uiso 0.20 1 calc PR B 3
H47b" H 0.5165 1.0971 0.1063 0.141 Uiso 0.20 1 calc PR B 3
H47c" H 0.4740 1.0176 0.0871 0.141 Uiso 0.20 1 calc PR B 3
C48" C 0.5153(17) 0.977(3) 0.1606(8) 0.099(10) Uiso 0.20 1 d PDU B 3
H48a" H 0.5291 0.9219 0.1757 0.149 Uiso 0.20 1 calc PR B 3
H48b" H 0.4753 0.9856 0.1609 0.149 Uiso 0.20 1 calc PR B 3
H48c" H 0.5346 1.0410 0.1671 0.149 Uiso 0.20 1 calc PR B 3


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 N2 2.440(3) . ?
Ce1 N7 2.454(3) . ?
Ce1 N4 2.488(3) . ?
Ce1 N8 2.494(3) . ?
Ce1 N1 2.497(3) . ?
Ce1 N5 2.506(3) . ?
Ce1 C1 2.924(4) . ?
Ce1 C33 2.941(4) . ?
Ce1 C17 2.968(3) . ?
Si1 N3 1.751(4) . ?
Si1 C12 1.838(7) . ?
Si1 C11 1.841(6) . ?
Si1 C13 1.860(7) . ?
F1 C3 1.338(5) . ?
F2 C4 1.327(5) . ?
F3 C5 1.356(6) . ?
F4 C6 1.336(6) . ?
F5 C7 1.342(5) . ?
F6 C19 1.350(5) . ?
F7 C20 1.336(5) . ?
F8 C21 1.339(5) . ?
F9 C22 1.350(5) . ?
F10 C23 1.336(5) . ?
F11 C35 1.330(6) . ?
F12 C36 1.348(6) . ?
F13 C37 1.344(6) . ?
F14 C38 1.336(7) . ?
F15 C39 1.343(6) . ?
N1 C1 1.360(6) . ?
N1 C2 1.404(5) . ?
N2 C1 1.324(5) . ?
N2 C8 1.461(6) . ?
N3 C1 1.399(5) . ?
N3 C14 1.464(7) . ?
N3 C14' 1.516(8) . ?
N4 C17 1.355(4) . ?
N4 C18 1.398(5) . ?
N5 C17 1.315(4) . ?
N5 C24 1.464(4) . ?
N6 C17 1.405(4) . ?
N6 C30 1.505(5) . ?
N6 Si2 1.730(3) . ?
N7 C33 1.365(5) . ?
N7 C34 1.390(5) . ?
N8 C33 1.309(5) . ?
N8 C40 1.461(5) . ?
N9 C33 1.403(5) . ?
N9 C46" 1.474(10) . ?
N9 C46 1.486(9) . ?
N9 C46' 1.494(10) . ?
N9 Si3 1.703(4) . ?
N9 Si3' 1.753(5) . ?
C2 C7 1.374(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.371(7) . ?
C5 C6 1.353(7) . ?
C6 C7 1.382(7) . ?
C8 C10 1.497(9) . ?
C8 C9 1.505(11) . ?
C14 C16 1.526(9) . ?
C14 C15 1.535(9) . ?
C14' C15' 1.521(8) . ?
C14' C16' 1.560(8) . ?
C18 C19 1.379(6) . ?
C18 C23 1.395(5) . ?
C19 C20 1.383(6) . ?
C20 C21 1.374(6) . ?
C21 C22 1.366(6) . ?
C22 C23 1.379(6) . ?
C24 C25 1.501(6) . ?
C24 C26 1.530(6) . ?
Si2 C27 1.842(5) . ?
Si2 C29 1.853(4) . ?
Si2 C28 1.866(4) . ?
C30 C32 1.456(7) . ?
C30 C31 1.547(7) . ?
C34 C35 1.376(6) . ?
C34 C39 1.378(7) . ?
C35 C36 1.379(7) . ?
C36 C37 1.359(8) . ?
C37 C38 1.356(8) . ?
C38 C39 1.384(7) . ?
C40 C41 1.508(6) . ?
C40 C42 1.543(8) . ?
Si3 C43 1.835(6) . ?
Si3 C44 1.846(7) . ?
Si3 C45 1.851(7) . ?
C46 C48 1.530(9) . ?
C46 C47 1.544(9) . ?
Si3' C43' 1.832(8) . ?
Si3' C44' 1.847(8) . ?
Si3' C45' 1.855(8) . ?
C46' C47' 1.547(10) . ?
C46' C48' 1.546(10) . ?
C46" C47" 1.537(10) . ?
C46" C48" 1.538(10) . ?

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
N2 Ce1 N7 99.10(12) . . ?
N2 Ce1 N4 111.81(11) . . ?
N7 Ce1 N4 102.86(12) . . ?
N2 Ce1 N8 129.74(11) . . ?
N7 Ce1 N8 53.57(11) . . ?
N4 Ce1 N8 114.93(11) . . ?
N2 Ce1 N1 53.83(12) . . ?
N7 Ce1 N1 105.58(12) . . ?
N4 Ce1 N1 149.84(11) . . ?
N8 Ce1 N1 90.30(11) . . ?
N2 Ce1 N5 114.67(11) . . ?
N7 Ce1 N5 143.56(11) . . ?
N4 Ce1 N5 53.05(9) . . ?
N8 Ce1 N5 107.58(10) . . ?
N1 Ce1 N5 105.28(10) . . ?
N2 Ce1 C1 26.68(12) . . ?
N7 Ce1 C1 100.01(12) . . ?
N4 Ce1 C1 135.91(11) . . ?
N8 Ce1 C1 109.01(11) . . ?
N1 Ce1 C1 27.64(12) . . ?
N5 Ce1 C1 116.27(10) . . ?
N2 Ce1 C33 118.50(11) . . ?
N7 Ce1 C33 27.46(12) . . ?
N4 Ce1 C33 109.33(11) . . ?
N8 Ce1 C33 26.25(12) . . ?
N1 Ce1 C33 100.56(12) . . ?
N5 Ce1 C33 126.44(10) . . ?
C1 Ce1 C33 108.34(11) . . ?
N2 Ce1 C17 116.15(10) . . ?
N7 Ce1 C17 125.39(11) . . ?
N4 Ce1 C17 26.96(10) . . ?
N8 Ce1 C17 113.82(10) . . ?
N1 Ce1 C17 128.69(10) . . ?
N5 Ce1 C17 26.09(9) . . ?
C1 Ce1 C17 130.24(10) . . ?
C33 Ce1 C17 121.31(10) . . ?
N3 Si1 C12 112.1(3) . . ?
N3 Si1 C11 110.7(2) . . ?
C12 Si1 C11 108.1(4) . . ?
N3 Si1 C13 110.0(3) . . ?
C12 Si1 C13 106.9(5) . . ?
C11 Si1 C13 108.9(4) . . ?
C1 N1 C2 121.9(3) . . ?
C1 N1 Ce1 93.9(2) . . ?
C2 N1 Ce1 128.6(3) . . ?
C1 N2 C8 125.0(4) . . ?
C1 N2 Ce1 97.5(2) . . ?
C8 N2 Ce1 137.0(3) . . ?
C1 N3 C14 124.8(5) . . ?
C1 N3 C14' 110.2(5) . . ?
C14 N3 C14' 32.4(5) . . ?
C1 N3 Si1 123.8(3) . . ?
C14 N3 Si1 108.7(4) . . ?
C14' N3 Si1 124.7(4) . . ?
C17 N4 C18 120.7(3) . . ?
C17 N4 Ce1 96.6(2) . . ?
C18 N4 Ce1 137.5(2) . . ?
C17 N5 C24 123.3(3) . . ?
C17 N5 Ce1 96.9(2) . . ?
C24 N5 Ce1 133.8(2) . . ?
C17 N6 C30 117.2(3) . . ?
C17 N6 Si2 124.2(3) . . ?
C30 N6 Si2 118.6(3) . . ?
C33 N7 C34 125.5(3) . . ?
C33 N7 Ce1 96.6(2) . . ?
C34 N7 Ce1 136.7(3) . . ?
C33 N8 C40 123.1(3) . . ?
C33 N8 Ce1 96.3(2) . . ?
C40 N8 Ce1 132.9(2) . . ?
C33 N9 C46" 113(3) . . ?
C33 N9 C46 122.4(6) . . ?
C46" N9 C46 122(3) . . ?
C33 N9 C46' 116.7(10) . . ?
C46" N9 C46' 22.5(18) . . ?
C46 N9 C46' 120.6(11) . . ?
C33 N9 Si3 116.7(3) . . ?
C46" N9 Si3 4(3) . . ?
C46 N9 Si3 117.8(6) . . ?
C46' N9 Si3 24.3(12) . . ?
C33 N9 Si3' 121.6(3) . . ?
C46" N9 Si3' 125(3) . . ?
C46 N9 Si3' 11.8(7) . . ?
C46' N9 Si3' 118.5(10) . . ?
Si3 N9 Si3' 121.4(3) . . ?
N2 C1 N1 112.8(3) . . ?
N2 C1 N3 125.0(4) . . ?
N1 C1 N3 122.1(4) . . ?
N2 C1 Ce1 55.83(19) . . ?
N1 C1 Ce1 58.45(19) . . ?
N3 C1 Ce1 169.7(3) . . ?
C7 C2 C3 115.0(4) . . ?
C7 C2 N1 124.0(4) . . ?
C3 C2 N1 120.7(4) . . ?
F1 C3 C2 119.6(4) . . ?
F1 C3 C4 117.4(4) . . ?
C2 C3 C4 122.9(4) . . ?
F2 C4 C5 120.4(4) . . ?
F2 C4 C3 120.5(4) . . ?
C5 C4 C3 119.1(4) . . ?
C6 C5 F3 120.6(5) . . ?
C6 C5 C4 119.9(5) . . ?
F3 C5 C4 119.6(5) . . ?
F4 C6 C5 119.7(5) . . ?
F4 C6 C7 120.5(5) . . ?
C5 C6 C7 119.8(5) . . ?
F5 C7 C2 118.7(4) . . ?
F5 C7 C6 118.0(4) . . ?
C2 C7 C6 123.3(4) . . ?
N2 C8 C10 108.1(5) . . ?
N2 C8 C9 109.1(5) . . ?
C10 C8 C9 111.0(7) . . ?
N3 C14 C16 105.3(8) . . ?
N3 C14 C15 114.7(7) . . ?
C16 C14 C15 107.5(11) . . ?
N3 C14' C15' 109.9(9) . . ?
N3 C14' C16' 119.9(7) . . ?
C15' C14' C16' 108.6(9) . . ?
N5 C17 N4 113.4(3) . . ?
N5 C17 N6 125.6(3) . . ?
N4 C17 N6 120.9(3) . . ?
N5 C17 Ce1 56.96(17) . . ?
N4 C17 Ce1 56.39(17) . . ?
N6 C17 Ce1 175.6(3) . . ?
C19 C18 C23 115.2(3) . . ?
C19 C18 N4 123.3(3) . . ?
C23 C18 N4 121.2(4) . . ?
F6 C19 C18 118.6(4) . . ?
F6 C19 C20 117.7(4) . . ?
C18 C19 C20 123.6(4) . . ?
F7 C20 C21 120.2(4) . . ?
F7 C20 C19 120.5(4) . . ?
C21 C20 C19 119.2(4) . . ?
F8 C21 C22 120.9(4) . . ?
F8 C21 C20 120.0(4) . . ?
C22 C21 C20 119.1(4) . . ?
F9 C22 C21 119.5(4) . . ?
F9 C22 C23 119.7(4) . . ?
C21 C22 C23 120.8(4) . . ?
F10 C23 C22 118.3(4) . . ?
F10 C23 C18 119.6(3) . . ?
C22 C23 C18 122.1(4) . . ?
N5 C24 C25 110.1(3) . . ?
N5 C24 C26 108.0(3) . . ?
C25 C24 C26 109.7(4) . . ?
N6 Si2 C27 109.41(19) . . ?
N6 Si2 C29 112.75(19) . . ?
C27 Si2 C29 106.3(2) . . ?
N6 Si2 C28 112.0(2) . . ?
C27 Si2 C28 108.7(2) . . ?
C29 Si2 C28 107.5(2) . . ?
C32 C30 N6 115.3(4) . . ?
C32 C30 C31 116.1(4) . . ?
N6 C30 C31 115.1(4) . . ?
N8 C33 N7 113.0(3) . . ?
N8 C33 N9 125.4(4) . . ?
N7 C33 N9 121.5(4) . . ?
N8 C33 Ce1 57.45(19) . . ?
N7 C33 Ce1 55.98(19) . . ?
N9 C33 Ce1 170.6(3) . . ?
C35 C34 C39 115.2(4) . . ?
C35 C34 N7 125.7(4) . . ?
C39 C34 N7 118.8(4) . . ?
F11 C35 C34 119.6(4) . . ?
F11 C35 C36 118.1(4) . . ?
C34 C35 C36 122.2(5) . . ?
F12 C36 C37 120.6(5) . . ?
F12 C36 C35 119.0(5) . . ?
C37 C36 C35 120.3(5) . . ?
F13 C37 C38 120.2(6) . . ?
F13 C37 C36 119.9(5) . . ?
C38 C37 C36 119.9(5) . . ?
F14 C38 C37 120.3(5) . . ?
F14 C38 C39 120.9(5) . . ?
C37 C38 C39 118.8(5) . . ?
F15 C39 C34 119.3(5) . . ?
F15 C39 C38 117.1(5) . . ?
C34 C39 C38 123.5(5) . . ?
N8 C40 C41 108.9(4) . . ?
N8 C40 C42 109.7(4) . . ?
C41 C40 C42 107.3(5) . . ?
N9 Si3 C43 109.6(3) . . ?
N9 Si3 C44 114.0(3) . . ?
C43 Si3 C44 108.9(4) . . ?
N9 Si3 C45 107.2(4) . . ?
C43 Si3 C45 106.8(4) . . ?
C44 Si3 C45 110.0(4) . . ?
N9 C46 C48 112.1(9) . . ?
N9 C46 C47 114.8(12) . . ?
C48 C46 C47 105.3(10) . . ?
N9 Si3' C43' 109.1(8) . . ?
N9 Si3' C44' 111.7(5) . . ?
C43' Si3' C44' 109.9(6) . . ?
N9 Si3' C45' 109.6(6) . . ?
C43' Si3' C45' 106.9(6) . . ?
C44' Si3' C45' 109.5(5) . . ?
N9 C46' C47' 115.1(19) . . ?
N9 C46' C48' 108.9(18) . . ?
C47' C46' C48' 104(2) . . ?
N9 C46" C47" 122(3) . . ?
N9 C46" C48" 117(3) . . ?
C47" C46" C48" 119(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.088

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.206 0.250 194 34 ' '
2 1.000 -0.294 0.250 194 34 ' '
3 0.500 -0.206 0.750 194 34 ' '
4 1.000 0.294 0.750 194 34 ' '
5 0.602 0.232 0.051 11 0 ' '
6 0.397 0.232 0.449 11 0 ' '
7 0.102 0.268 0.551 11 0 ' '
8 0.898 0.268 0.949 11 0 ' '
9 0.102 0.732 0.051 11 0 ' '
10 0.897 0.732 0.449 11 0 ' '
11 0.602 0.768 0.551 11 0 ' '
12 0.397 0.768 0.949 11 0 ' '

#===END
