# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_cmpd1

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Ce F15 N3 Si3'
_chemical_formula_weight         902.91

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           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                   10.1537(8)
_cell_length_b                   10.8288(8)
_cell_length_c                   16.3322(13)
_cell_angle_alpha                95.387(3)
_cell_angle_beta                 107.295(3)
_cell_angle_gamma                94.714(3)
_cell_volume                     1695.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04

_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6542
_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            74095
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.60
_reflns_number_total             7580
_reflns_number_gt                7017
_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)+(0.0312P)²+3.3855P] 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         7580
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.564789(16) 0.281859(14) 0.250721(10) 0.01445(5) Uani 1 1 d . . .
N1 N 0.3682(2) 0.1222(2) 0.20362(15) 0.0166(5) Uani 1 1 d . . .
N2 N 0.7767(2) 0.2419(2) 0.35038(15) 0.0173(5) Uani 1 1 d . . .
N3 N 0.5822(2) 0.4894(2) 0.21258(15) 0.0164(5) Uani 1 1 d . . .
Si1 Si 0.29186(8) 0.10454(7) 0.09270(5) 0.01626(15) Uani 1 1 d . . .
Si2 Si 0.83961(9) 0.11462(8) 0.30854(5) 0.01999(17) Uani 1 1 d . . .
Si3 Si 0.44779(8) 0.57051(8) 0.22442(6) 0.02002(17) Uani 1 1 d . . .
C1 C 0.3290(3) 0.0584(3) 0.26299(18) 0.0159(5) Uani 1 1 d . . .
C2 C 0.3810(3) 0.1023(3) 0.35099(19) 0.0188(6) Uani 1 1 d . . .
C3 C 0.3507(3) 0.0473(3) 0.41636(19) 0.0238(6) Uani 1 1 d . . .
C4 C 0.2632(3) -0.0620(3) 0.3964(2) 0.0244(6) Uani 1 1 d . . .
C5 C 0.2084(3) -0.1119(3) 0.3111(2) 0.0224(6) Uani 1 1 d . . .
C6 C 0.2390(3) -0.0531(3) 0.24676(18) 0.0182(6) Uani 1 1 d . . .
C7 C 0.1089(3) 0.1399(3) 0.0628(2) 0.0236(6) Uani 1 1 d . . .
H7a H 0.0545 0.0799 0.0827 0.035 Uiso 1 1 calc R . .
H7b H 0.0724 0.1360 0.0011 0.035 Uiso 1 1 calc R . .
H7c H 0.1053 0.2222 0.0891 0.035 Uiso 1 1 calc R . .
C8 C 0.3111(4) -0.0440(3) 0.0322(2) 0.0260(7) Uani 1 1 d . . .
H8a H 0.4053 -0.0625 0.0531 0.039 Uiso 1 1 calc R . .
H8b H 0.2880 -0.0355 -0.0282 0.039 Uiso 1 1 calc R . .
H8c H 0.2500 -0.1107 0.0407 0.039 Uiso 1 1 calc R . .
C9 C 0.3967(3) 0.2288(3) 0.05585(19) 0.0228(6) Uani 1 1 d . . .
H9a H 0.3943 0.3090 0.0856 0.034 Uiso 1 1 calc R . .
H9b H 0.3577 0.2298 -0.0053 0.034 Uiso 1 1 calc R . .
H9c H 0.4911 0.2105 0.0686 0.034 Uiso 1 1 calc R . .
C10 C 0.8322(3) 0.3112(3) 0.43029(18) 0.0185(6) Uani 1 1 d . . .
C11 C 0.7586(3) 0.4012(3) 0.45809(19) 0.0199(6) Uani 1 1 d . . .
C12 C 0.7993(3) 0.4726(3) 0.5374(2) 0.0257(7) Uani 1 1 d . . .
C13 C 0.9249(4) 0.4587(3) 0.5956(2) 0.0307(8) Uani 1 1 d . . .
C14 C 1.0052(3) 0.3743(3) 0.5717(2) 0.0290(7) Uani 1 1 d . . .
C15 C 0.9609(3) 0.3042(3) 0.4915(2) 0.0242(6) Uani 1 1 d . . .
C16 C 0.8663(4) -0.0169(3) 0.3750(2) 0.0321(8) Uani 1 1 d . . .
H16a H 0.9454 0.0066 0.4254 0.048 Uiso 1 1 calc R . .
H16b H 0.8819 -0.0888 0.3416 0.048 Uiso 1 1 calc R . .
H16c H 0.7853 -0.0364 0.3923 0.048 Uiso 1 1 calc R . .
C17 C 0.9939(4) 0.1570(4) 0.2732(2) 0.0323(8) Uani 1 1 d . . .
H17a H 0.9745 0.2209 0.2357 0.048 Uiso 1 1 calc R . .
H17b H 1.0145 0.0846 0.2427 0.048 Uiso 1 1 calc R . .
H17c H 1.0722 0.1873 0.3229 0.048 Uiso 1 1 calc R . .
C18 C 0.6931(3) 0.0513(3) 0.20784(19) 0.0229(6) Uani 1 1 d . . .
H18a H 0.6101 0.0310 0.2229 0.034 Uiso 1 1 calc R . .
H18b H 0.7169 -0.0224 0.1807 0.034 Uiso 1 1 calc R . .
H18c H 0.6776 0.1131 0.1686 0.034 Uiso 1 1 calc R . .
C19 C 0.6876(3) 0.5320(3) 0.18178(17) 0.0149(5) Uani 1 1 d . . .
C20 C 0.7655(3) 0.4475(3) 0.15227(18) 0.0164(5) Uani 1 1 d . . .
C21 C 0.8737(3) 0.4790(3) 0.12119(19) 0.0204(6) Uani 1 1 d . . .
C22 C 0.9113(3) 0.6024(3) 0.1170(2) 0.0217(6) Uani 1 1 d . . .
C23 C 0.8393(3) 0.6909(3) 0.14565(19) 0.0196(6) Uani 1 1 d . . .
C24 C 0.7313(3) 0.6561(3) 0.17618(19) 0.0185(6) Uani 1 1 d . . .
C25 C 0.3541(3) 0.6277(3) 0.1215(2) 0.0334(8) Uani 1 1 d . . .
H25a H 0.4171 0.6834 0.1046 0.050 Uiso 1 1 calc R . .
H25b H 0.2792 0.6711 0.1294 0.050 Uiso 1 1 calc R . .
H25c H 0.3175 0.5580 0.0772 0.050 Uiso 1 1 calc R . .
C26 C 0.4952(4) 0.6951(3) 0.3187(2) 0.0339(8) Uani 1 1 d . . .
H26a H 0.5690 0.6719 0.3648 0.051 Uiso 1 1 calc R . .
H26b H 0.4158 0.7049 0.3381 0.051 Uiso 1 1 calc R . .
H26c H 0.5251 0.7724 0.3018 0.051 Uiso 1 1 calc R . .
C27 C 0.3267(3) 0.4475(3) 0.2483(2) 0.0266(7) Uani 1 1 d . . .
H27a H 0.3016 0.3788 0.2029 0.040 Uiso 1 1 calc R . .
H27b H 0.2445 0.4825 0.2520 0.040 Uiso 1 1 calc R . .
H27c H 0.3722 0.4184 0.3022 0.040 Uiso 1 1 calc R . .
F1 F 0.46874(18) 0.21206(17) 0.37302(11) 0.0233(4) Uani 1 1 d . . .
F2 F 0.4066(2) 0.0993(2) 0.49854(12) 0.0336(5) Uani 1 1 d . . .
F3 F 0.2355(2) -0.1216(2) 0.45898(13) 0.0387(5) Uani 1 1 d . . .
F4 F 0.1232(2) -0.21990(18) 0.29050(13) 0.0312(4) Uani 1 1 d . . .
F5 F 0.17810(19) -0.10602(17) 0.16460(11) 0.0251(4) Uani 1 1 d . . .
F6 F 0.63333(17) 0.41934(16) 0.40106(11) 0.0214(4) Uani 1 1 d . . .
F7 F 0.7202(2) 0.5568(2) 0.55650(13) 0.0366(5) Uani 1 1 d . . .
F8 F 0.9695(2) 0.5274(2) 0.67369(13) 0.0437(6) Uani 1 1 d . . .
F9 F 1.1294(2) 0.3614(2) 0.62666(13) 0.0397(5) Uani 1 1 d . . .
F10 F 1.04599(19) 0.22559(19) 0.47201(13) 0.0328(4) Uani 1 1 d . . .
F11 F 0.73217(18) 0.32330(15) 0.15706(11) 0.0203(3) Uani 1 1 d . . .
F12 F 0.9415(2) 0.38977(18) 0.09501(13) 0.0315(4) Uani 1 1 d . . .
F13 F 1.0158(2) 0.63651(19) 0.08628(14) 0.0331(5) Uani 1 1 d . . .
F14 F 0.87467(19) 0.81265(17) 0.14353(12) 0.0267(4) Uani 1 1 d . . .
F15 F 0.66676(19) 0.74796(16) 0.20358(13) 0.0268(4) 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 N2 2.381(2) . ?
Ce1 N3 2.394(2) . ?
Ce1 N1 2.416(2) . ?
Ce1 F1 2.6140(16) . ?
Ce1 F6 2.6185(16) . ?
Ce1 F11 2.6418(16) . ?
Ce1 Si2 3.3975(8) . ?
Ce1 Si3 3.4533(8) . ?
Ce1 Si1 3.4597(8) . ?
N1 C1 1.373(4) . ?
N1 Si1 1.731(2) . ?
N2 C10 1.376(4) . ?
N2 Si2 1.732(2) . ?
N3 C19 1.377(4) . ?
N3 Si3 1.730(2) . ?
Si1 C7 1.857(3) . ?
Si1 C8 1.863(3) . ?
Si1 C9 1.899(3) . ?
Si2 C16 1.860(3) . ?
Si2 C17 1.862(3) . ?
Si2 C18 1.885(3) . ?
Si3 C25 1.859(3) . ?
Si3 C26 1.867(3) . ?
Si3 C27 1.885(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.369(4) . ?
C2 F1 1.375(3) . ?
C3 F2 1.339(4) . ?
C3 C4 1.371(5) . ?
C4 F3 1.344(3) . ?
C4 C5 1.375(5) . ?
C5 F4 1.347(4) . ?
C5 C6 1.376(4) . ?
C6 F5 1.347(3) . ?
C10 C11 1.397(4) . ?
C10 C15 1.403(4) . ?
C11 C12 1.374(4) . ?
C11 F6 1.377(3) . ?
C12 F7 1.337(4) . ?
C12 C13 1.375(5) . ?
C13 F8 1.345(4) . ?
C13 C14 1.377(5) . ?
C14 F9 1.340(4) . ?
C14 C15 1.378(5) . ?
C15 F10 1.344(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.400(4) . ?
C20 C21 1.372(4) . ?
C20 F11 1.375(3) . ?
C21 F12 1.340(3) . ?
C21 C22 1.373(4) . ?
C22 F13 1.342(3) . ?
C22 C23 1.381(4) . ?
C23 F14 1.344(3) . ?
C23 C24 1.373(4) . ?
C24 F15 1.348(3) . ?

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 N3 111.11(8) . . ?
N2 Ce1 N1 119.97(8) . . ?
N3 Ce1 N1 128.92(8) . . ?
N2 Ce1 F1 81.04(7) . . ?
N3 Ce1 F1 125.96(7) . . ?
N1 Ce1 F1 64.82(7) . . ?
N2 Ce1 F6 65.60(7) . . ?
N3 Ce1 F6 77.49(7) . . ?
N1 Ce1 F6 122.37(7) . . ?
F1 Ce1 F6 59.67(5) . . ?
N2 Ce1 F11 81.04(7) . . ?
N3 Ce1 F11 64.88(6) . . ?
N1 Ce1 F11 122.32(7) . . ?
F1 Ce1 F11 161.69(6) . . ?
F6 Ce1 F11 115.26(5) . . ?
N2 Ce1 Si2 28.56(6) . . ?
N3 Ce1 Si2 123.52(6) . . ?
N1 Ce1 Si2 102.99(6) . . ?
F1 Ce1 Si2 92.68(4) . . ?
F6 Ce1 Si2 94.00(4) . . ?
F11 Ce1 Si2 69.61(4) . . ?
N2 Ce1 Si3 126.14(6) . . ?
N3 Ce1 Si3 27.53(6) . . ?
N1 Ce1 Si3 109.09(6) . . ?
F1 Ce1 Si3 102.29(4) . . ?
F6 Ce1 Si3 70.40(4) . . ?
F11 Ce1 Si3 91.31(4) . . ?
Si2 Ce1 Si3 147.87(2) . . ?
N2 Ce1 Si1 135.85(6) . . ?
N3 Ce1 Si1 108.32(6) . . ?
N1 Ce1 Si1 27.62(6) . . ?
F1 Ce1 Si1 91.60(4) . . ?
F6 Ce1 Si1 143.85(4) . . ?
F11 Ce1 Si1 98.66(4) . . ?
Si2 Ce1 Si1 109.97(2) . . ?
Si3 Ce1 Si1 98.00(2) . . ?
C1 N1 Si1 127.8(2) . . ?
C1 N1 Ce1 120.12(18) . . ?
Si1 N1 Ce1 112.04(11) . . ?
C10 N2 Si2 127.7(2) . . ?
C10 N2 Ce1 121.87(19) . . ?
Si2 N2 Ce1 110.37(11) . . ?
C19 N3 Si3 126.3(2) . . ?
C19 N3 Ce1 120.90(17) . . ?
Si3 N3 Ce1 112.72(12) . . ?
N1 Si1 C7 111.72(13) . . ?
N1 Si1 C8 116.37(14) . . ?
C7 Si1 C8 112.16(15) . . ?
N1 Si1 C9 103.44(13) . . ?
C7 Si1 C9 108.01(14) . . ?
C8 Si1 C9 104.11(14) . . ?
N1 Si1 Ce1 40.34(8) . . ?
C7 Si1 Ce1 124.54(10) . . ?
C8 Si1 Ce1 123.20(11) . . ?
C9 Si1 Ce1 63.14(9) . . ?
N2 Si2 C16 115.70(15) . . ?
N2 Si2 C17 113.74(15) . . ?
C16 Si2 C17 111.44(17) . . ?
N2 Si2 C18 103.09(12) . . ?
C16 Si2 C18 105.01(15) . . ?
C17 Si2 C18 106.67(16) . . ?
N2 Si2 Ce1 41.08(8) . . ?
C16 Si2 Ce1 129.99(12) . . ?
C17 Si2 Ce1 118.55(11) . . ?
C18 Si2 Ce1 62.44(9) . . ?
N3 Si3 C25 111.05(14) . . ?
N3 Si3 C26 115.46(14) . . ?
C25 Si3 C26 112.56(18) . . ?
N3 Si3 C27 103.17(13) . . ?
C25 Si3 C27 108.12(16) . . ?
C26 Si3 C27 105.63(16) . . ?
N3 Si3 Ce1 39.76(8) . . ?
C25 Si3 Ce1 127.36(13) . . ?
C26 Si3 Ce1 119.75(13) . . ?
C27 Si3 Ce1 63.81(10) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 C6 127.4(3) . . ?
C2 C1 C6 112.2(2) . . ?
C3 C2 F1 117.6(3) . . ?
C3 C2 C1 126.0(3) . . ?
F1 C2 C1 116.4(2) . . ?
F2 C3 C2 120.4(3) . . ?
F2 C3 C4 120.6(3) . . ?
C2 C3 C4 119.0(3) . . ?
F3 C4 C3 120.8(3) . . ?
F3 C4 C5 120.6(3) . . ?
C3 C4 C5 118.6(3) . . ?
F4 C5 C4 119.3(3) . . ?
F4 C5 C6 119.7(3) . . ?
C4 C5 C6 121.0(3) . . ?
F5 C6 C5 117.5(3) . . ?
F5 C6 C1 119.3(3) . . ?
C5 C6 C1 123.2(3) . . ?
N2 C10 C11 120.2(3) . . ?
N2 C10 C15 127.4(3) . . ?
C11 C10 C15 112.4(3) . . ?
C12 C11 F6 116.9(3) . . ?
C12 C11 C10 126.0(3) . . ?
F6 C11 C10 117.0(2) . . ?
F7 C12 C11 120.6(3) . . ?
F7 C12 C13 120.7(3) . . ?
C11 C12 C13 118.7(3) . . ?
F8 C13 C12 120.8(3) . . ?
F8 C13 C14 120.7(3) . . ?
C12 C13 C14 118.6(3) . . ?
F9 C14 C15 119.4(3) . . ?
F9 C14 C13 119.5(3) . . ?
C15 C14 C13 121.1(3) . . ?
F10 C15 C14 117.8(3) . . ?
F10 C15 C10 119.0(3) . . ?
C14 C15 C10 123.2(3) . . ?
N3 C19 C20 120.2(3) . . ?
N3 C19 C24 127.3(3) . . ?
C20 C19 C24 112.5(3) . . ?
C21 C20 F11 117.9(2) . . ?
C21 C20 C19 125.4(3) . . ?
F11 C20 C19 116.7(2) . . ?
F12 C21 C20 120.1(3) . . ?
F12 C21 C22 120.5(3) . . ?
C20 C21 C22 119.3(3) . . ?
F13 C22 C21 121.0(3) . . ?
F13 C22 C23 120.7(3) . . ?
C21 C22 C23 118.3(3) . . ?
F14 C23 C24 119.4(3) . . ?
F14 C23 C22 119.8(3) . . ?
C24 C23 C22 120.8(3) . . ?
F15 C24 C23 117.3(3) . . ?
F15 C24 C19 119.1(3) . . ?
C23 C24 C19 123.6(3) . . ?
C2 F1 Ce1 115.01(15) . . ?
C11 F6 Ce1 115.09(15) . . ?
C20 F11 Ce1 114.18(15) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         2.194
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 978666'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpd2

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H51 Ce F15 N3 O6 Si3'
_chemical_formula_weight         1167.22

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'
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                   28.709(3)
_cell_length_b                   15.5294(18)
_cell_length_c                   23.281(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.149(5)
_cell_angle_gamma                90.00
_cell_volume                     9680(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04

_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4712
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.5684
_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            11191
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.66
_reflns_number_total             11191
_reflns_number_gt                10150
_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)+(0.0336P)²+18.9758P] 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         11191
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.131591(4) 0.761998(7) 0.122374(5) 0.01614(4) Uani 1 1 d . . .
N1 N 0.20648(6) 0.73451(11) 0.21406(8) 0.0194(3) Uani 1 1 d . . .
N2 N 0.09515(6) 0.84867(11) 0.17923(7) 0.0186(3) Uani 1 1 d . . .
N3 N 0.13359(6) 0.83055(11) 0.03063(8) 0.0195(3) Uani 1 1 d . . .
Si1 Si 0.26630(2) 0.75846(4) 0.21562(3) 0.02316(12) Uani 1 1 d . . .
Si2 Si 0.04870(2) 0.92442(4) 0.14631(3) 0.02235(12) Uani 1 1 d . . .
Si3 Si 0.16143(2) 0.93069(4) 0.03241(3) 0.02080(12) Uani 1 1 d . . .
C1 C 0.20005(7) 0.69266(13) 0.26284(9) 0.0202(4) Uani 1 1 d . . .
C2 C 0.16093(8) 0.63396(13) 0.25358(9) 0.0202(4) Uani 1 1 d . . .
C3 C 0.15172(8) 0.58782(14) 0.29891(10) 0.0237(4) Uani 1 1 d . . .
C4 C 0.18278(9) 0.59887(15) 0.35955(10) 0.0276(5) Uani 1 1 d . . .
C5 C 0.22136(9) 0.65696(16) 0.37221(10) 0.0292(5) Uani 1 1 d . . .
C6 C 0.22909(8) 0.70272(15) 0.32564(10) 0.0254(4) Uani 1 1 d . . .
C7 C 0.26107(10) 0.75641(17) 0.13307(13) 0.0337(5) Uani 1 1 d . . .
H7a H 0.2632 0.6980 0.1207 0.051 Uiso 1 1 calc R . .
H7b H 0.2878 0.7895 0.1285 0.051 Uiso 1 1 calc R . .
H7c H 0.2296 0.7807 0.1077 0.051 Uiso 1 1 calc R . .
C8 C 0.29254(9) 0.86554(15) 0.24932(12) 0.0330(5) Uani 1 1 d . . .
H8a H 0.2669 0.9086 0.2355 0.049 Uiso 1 1 calc R . .
H8b H 0.3196 0.8807 0.2363 0.049 Uiso 1 1 calc R . .
H8c H 0.3045 0.8621 0.2935 0.049 Uiso 1 1 calc R . .
C9 C 0.31194(9) 0.67241(17) 0.25595(14) 0.0382(6) Uani 1 1 d . . .
H9a H 0.3173 0.6734 0.2991 0.057 Uiso 1 1 calc R . .
H9b H 0.3430 0.6824 0.2503 0.057 Uiso 1 1 calc R . .
H9c H 0.2989 0.6172 0.2391 0.057 Uiso 1 1 calc R . .
C10 C 0.11607(7) 0.84841(13) 0.24363(9) 0.0184(4) Uani 1 1 d . . .
C11 C 0.09881(8) 0.79553(13) 0.28046(9) 0.0205(4) Uani 1 1 d . . .
C12 C 0.12047(9) 0.79325(15) 0.34401(10) 0.0257(4) Uani 1 1 d . . .
C13 C 0.16102(9) 0.84454(17) 0.37424(10) 0.0294(5) Uani 1 1 d . . .
C14 C 0.17898(9) 0.89802(16) 0.34004(11) 0.0291(5) Uani 1 1 d . . .
C15 C 0.15712(8) 0.89967(14) 0.27684(10) 0.0235(4) Uani 1 1 d . . .
C16 C -0.00718(11) 0.9109(2) 0.16843(13) 0.0453(7) Uani 1 1 d . . .
H16a H -0.0315 0.8758 0.1384 0.068 Uiso 1 1 calc R . .
H16b H -0.0214 0.9663 0.1703 0.068 Uiso 1 1 calc R . .
H16c H 0.0026 0.8837 0.2080 0.068 Uiso 1 1 calc R . .
C17 C 0.07239(12) 1.03551(18) 0.1675(2) 0.0696(12) Uani 1 1 d . . .
H17a H 0.0822 1.0430 0.2112 0.104 Uiso 1 1 calc R . .
H17b H 0.0465 1.0760 0.1467 0.104 Uiso 1 1 calc R . .
H17c H 0.1007 1.0450 0.1555 0.104 Uiso 1 1 calc R . .
C18 C 0.02706(9) 0.90896(19) 0.06157(11) 0.0353(6) Uani 1 1 d . . .
H18a H 0.0551 0.9121 0.0485 0.053 Uiso 1 1 calc R . .
H18b H 0.0035 0.9532 0.0414 0.053 Uiso 1 1 calc R . .
H18c H 0.0114 0.8536 0.0510 0.053 Uiso 1 1 calc R . .
C19 C 0.11676(8) 0.79137(14) -0.02690(10) 0.0214(4) Uani 1 1 d . . .
C20 C 0.14263(8) 0.72280(14) -0.04142(11) 0.0244(4) Uani 1 1 d . . .
C21 C 0.12778(9) 0.68402(15) -0.09851(12) 0.0299(5) Uani 1 1 d . . .
C22 C 0.08649(10) 0.71341(17) -0.14537(11) 0.0341(5) Uani 1 1 d . . .
C23 C 0.05893(10) 0.77944(17) -0.13384(11) 0.0346(5) Uani 1 1 d . . .
C24 C 0.07364(9) 0.81592(15) -0.07590(10) 0.0272(5) Uani 1 1 d . . .
C25 C 0.21097(10) 0.92446(17) -0.00160(13) 0.0361(6) Uani 1 1 d . . .
H25a H 0.2348 0.8809 0.0193 0.054 Uiso 1 1 calc R . .
H25b H 0.2276 0.9791 0.0029 0.054 Uiso 1 1 calc R . .
H25c H 0.1961 0.9102 -0.0445 0.054 Uiso 1 1 calc R . .
C26 C 0.11873(10) 1.01889(17) -0.00933(15) 0.0426(7) Uani 1 1 d . . .
H26a H 0.1056 1.0063 -0.0526 0.064 Uiso 1 1 calc R . .
H26b H 0.1368 1.0722 -0.0025 0.064 Uiso 1 1 calc R . .
H26c H 0.0917 1.0237 0.0056 0.064 Uiso 1 1 calc R . .
C27 C 0.18873(11) 0.96167(18) 0.11491(12) 0.0389(6) Uani 1 1 d . . .
H27a H 0.1648 0.9511 0.1342 0.058 Uiso 1 1 calc R . .
H27b H 0.1972 1.0217 0.1181 0.058 Uiso 1 1 calc R . .
H27c H 0.2183 0.9282 0.1350 0.058 Uiso 1 1 calc R . .
F1 F 0.12893(5) 0.62253(8) 0.19423(5) 0.0239(3) Uani 1 1 d . . .
F2 F 0.11301(5) 0.53350(9) 0.28440(6) 0.0329(3) Uani 1 1 d . . .
F3 F 0.17473(7) 0.55592(10) 0.40499(6) 0.0406(4) Uani 1 1 d . . .
F4 F 0.25129(6) 0.67029(11) 0.43095(6) 0.0437(4) Uani 1 1 d . . .
F5 F 0.26590(6) 0.76208(9) 0.34244(7) 0.0350(3) Uani 1 1 d . . .
F6 F 0.05983(5) 0.74248(8) 0.25376(6) 0.0272(3) Uani 1 1 d . . .
F7 F 0.10227(6) 0.73953(10) 0.37625(7) 0.0354(3) Uani 1 1 d . . .
F8 F 0.18329(6) 0.84016(12) 0.43579(6) 0.0428(4) Uani 1 1 d . . .
F9 F 0.21878(6) 0.94855(11) 0.36836(7) 0.0439(4) Uani 1 1 d . . .
F10 F 0.17727(5) 0.95167(9) 0.24596(6) 0.0295(3) Uani 1 1 d . . .
F11 F 0.18491(5) 0.69402(9) 0.00189(7) 0.0307(3) Uani 1 1 d . . .
F12 F 0.15359(6) 0.61741(10) -0.10854(8) 0.0407(4) Uani 1 1 d . . .
F13 F 0.07202(7) 0.67659(12) -0.20140(7) 0.0495(4) Uani 1 1 d . . .
F14 F 0.01745(7) 0.80739(12) -0.17886(7) 0.0522(4) Uani 1 1 d . . .
F15 F 0.04473(5) 0.87908(10) -0.06735(6) 0.0347(3) Uani 1 1 d . . .
O1 O 0.04754(5) 0.68900(9) 0.08626(6) 0.0201(3) Uani 1 1 d . . .
O2 O 0.12631(5) 0.61248(9) 0.06966(7) 0.0210(3) Uani 1 1 d . . .
O3 O 0.14728(6) 0.41649(10) 0.05548(7) 0.0273(3) Uani 1 1 d . . .
O4 O 0.07403(6) 0.28289(12) 0.03130(8) 0.0318(4) Uani 1 1 d . . .
O5 O 0.02591(6) 0.36270(11) 0.11115(7) 0.0308(4) Uani 1 1 d . . .
O6 O -0.01691(6) 0.54321(10) 0.10397(7) 0.0250(3) Uani 1 1 d . . .
C28 C 0.03946(8) 0.63313(14) 0.03370(9) 0.0210(4) Uani 1 1 d . . .
H28a H 0.0408 0.6663 -0.0010 0.028 Uiso 1 1 calc R . .
H28b H 0.0069 0.6062 0.0218 0.028 Uiso 1 1 calc R . .
C29 C 0.07947(7) 0.56588(14) 0.05147(10) 0.0216(4) Uani 1 1 d . . .
H29a H 0.0778 0.5314 0.0854 0.029 Uiso 1 1 calc R . .
H29b H 0.0759 0.5282 0.0169 0.029 Uiso 1 1 calc R . .
C30 C 0.17024(8) 0.55852(15) 0.08974(10) 0.0254(4) Uani 1 1 d . . .
H30a H 0.1725 0.5299 0.1277 0.034 Uiso 1 1 calc R . .
H30b H 0.1996 0.5945 0.0984 0.034 Uiso 1 1 calc R . .
C31 C 0.17009(8) 0.49117(15) 0.04272(10) 0.0252(4) Uani 1 1 d . . .
H31a H 0.1515 0.5117 0.0014 0.033 Uiso 1 1 calc R . .
H31b H 0.2040 0.4785 0.0457 0.033 Uiso 1 1 calc R . .
C32 C 0.14227(9) 0.34936(16) 0.01254(12) 0.0320(5) Uani 1 1 d . . .
H32a H 0.1742 0.3379 0.0085 0.043 Uiso 1 1 calc R . .
H32b H 0.1185 0.3656 -0.0275 0.043 Uiso 1 1 calc R . .
C33 C 0.12448(10) 0.27141(16) 0.03549(13) 0.0345(5) Uani 1 1 d . . .
H33a H 0.1266 0.2218 0.0113 0.046 Uiso 1 1 calc R . .
H33b H 0.1456 0.2608 0.0780 0.046 Uiso 1 1 calc R . .
C34 C 0.06275(10) 0.24325(16) 0.07948(12) 0.0332(5) Uani 1 1 d . . .
H34a H 0.0854 0.1954 0.0956 0.044 Uiso 1 1 calc R . .
H34b H 0.0291 0.2203 0.0629 0.044 Uiso 1 1 calc R . .
C35 C 0.06667(10) 0.30397(18) 0.13122(11) 0.0374(6) Uani 1 1 d . . .
H35a H 0.0659 0.2719 0.1666 0.050 Uiso 1 1 calc R . .
H35b H 0.0980 0.3353 0.1433 0.050 Uiso 1 1 calc R . .
C36 C 0.02143(10) 0.41207(16) 0.16027(11) 0.0325(5) Uani 1 1 d . . .
H36a H 0.0510 0.4474 0.1786 0.043 Uiso 1 1 calc R . .
H36b H 0.0183 0.3741 0.1918 0.043 Uiso 1 1 calc R . .
C37 C -0.02404(9) 0.46840(15) 0.13543(11) 0.0303(5) Uani 1 1 d . . .
H37a H -0.0512 0.4348 0.1073 0.040 Uiso 1 1 calc R . .
H37b H -0.0339 0.4863 0.1693 0.040 Uiso 1 1 calc R . .
C38 C 0.00313(8) 0.61331(14) 0.14511(10) 0.0241(4) Uani 1 1 d . . .
H38a H 0.0359 0.5980 0.1742 0.032 Uiso 1 1 calc R . .
H38b H -0.0183 0.6254 0.1682 0.032 Uiso 1 1 calc R . .
C39 C 0.00704(7) 0.69184(14) 0.10954(10) 0.0215(4) Uani 1 1 d . . .
H39a H -0.0242 0.6991 0.0751 0.029 Uiso 1 1 calc R . .
H39b H 0.0115 0.7419 0.1359 0.029 Uiso 1 1 calc R . .


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 2.3785(17) . ?
Ce1 N3 2.4057(17) . ?
Ce1 N1 2.4596(17) . ?
Ce1 O1 2.5201(14) . ?
Ce1 O2 2.6050(15) . ?
Ce1 F1 2.7545(12) . ?
N1 C1 1.377(3) . ?
N1 Si1 1.7447(19) . ?
N2 C10 1.400(3) . ?
N2 Si2 1.7355(18) . ?
N3 C19 1.389(3) . ?
N3 Si3 1.7422(18) . ?
Si1 C9 1.870(3) . ?
Si1 C7 1.873(3) . ?
Si1 C8 1.877(2) . ?
Si2 C17 1.855(3) . ?
Si2 C18 1.858(2) . ?
Si2 C16 1.865(3) . ?
Si3 C27 1.857(3) . ?
Si3 C26 1.861(3) . ?
Si3 C25 1.863(2) . ?
C1 C2 1.402(3) . ?
C1 C6 1.406(3) . ?
C2 F1 1.367(2) . ?
C2 C3 1.378(3) . ?
C3 F2 1.338(3) . ?
C3 C4 1.382(3) . ?
C4 F3 1.339(3) . ?
C4 C5 1.375(3) . ?
C5 F4 1.343(2) . ?
C5 C6 1.380(3) . ?
C6 F5 1.350(3) . ?
C10 C11 1.401(3) . ?
C10 C15 1.401(3) . ?
C11 F6 1.347(2) . ?
C11 C12 1.383(3) . ?
C12 F7 1.347(3) . ?
C12 C13 1.376(3) . ?
C13 F8 1.344(2) . ?
C13 C14 1.373(4) . ?
C14 F9 1.346(3) . ?
C14 C15 1.376(3) . ?
C15 F10 1.343(3) . ?
C19 C24 1.400(3) . ?
C19 C20 1.407(3) . ?
C20 F11 1.344(3) . ?
C20 C21 1.379(3) . ?
C21 F12 1.341(3) . ?
C21 C22 1.368(4) . ?
C22 F13 1.345(3) . ?
C22 C23 1.379(4) . ?
C23 F14 1.343(3) . ?
C23 C24 1.381(3) . ?
C24 F15 1.345(3) . ?
O1 C28 1.449(2) . ?
O1 C39 1.450(2) . ?
O2 C30 1.444(3) . ?
O2 C29 1.449(2) . ?
O3 C31 1.415(3) . ?
O3 C32 1.415(3) . ?
O4 C34 1.416(3) . ?
O4 C33 1.427(3) . ?
O5 C36 1.421(3) . ?
O5 C35 1.423(3) . ?
O6 C38 1.427(3) . ?
O6 C37 1.427(3) . ?
C28 C29 1.496(3) . ?
C30 C31 1.513(3) . ?
C32 C33 1.486(4) . ?
C34 C35 1.502(4) . ?
C36 C37 1.503(4) . ?
C38 C39 1.501(3) . ?

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 N3 113.57(6) . . ?
N2 Ce1 N1 92.15(6) . . ?
N3 Ce1 N1 123.64(6) . . ?
N2 Ce1 O1 83.10(5) . . ?
N3 Ce1 O1 103.27(5) . . ?
N1 Ce1 O1 130.05(5) . . ?
N2 Ce1 O2 143.52(5) . . ?
N3 Ce1 O2 89.55(5) . . ?
N1 Ce1 O2 97.94(5) . . ?
O1 Ce1 O2 63.63(5) . . ?
N2 Ce1 F1 89.59(5) . . ?
N3 Ce1 F1 154.41(5) . . ?
N1 Ce1 F1 62.84(5) . . ?
O1 Ce1 F1 67.42(4) . . ?
O2 Ce1 F1 64.89(4) . . ?
C1 N1 Si1 120.47(14) . . ?
C1 N1 Ce1 117.53(13) . . ?
Si1 N1 Ce1 121.78(9) . . ?
C10 N2 Si2 116.06(14) . . ?
C10 N2 Ce1 119.32(12) . . ?
Si2 N2 Ce1 124.05(9) . . ?
C19 N3 Si3 114.25(13) . . ?
C19 N3 Ce1 123.42(13) . . ?
Si3 N3 Ce1 122.11(9) . . ?
N1 Si1 C9 111.36(11) . . ?
N1 Si1 C7 105.14(10) . . ?
C9 Si1 C7 106.58(13) . . ?
N1 Si1 C8 116.19(10) . . ?
C9 Si1 C8 108.69(11) . . ?
C7 Si1 C8 108.39(12) . . ?
N2 Si2 C17 111.31(11) . . ?
N2 Si2 C18 106.90(10) . . ?
C17 Si2 C18 110.65(17) . . ?
N2 Si2 C16 113.72(11) . . ?
C17 Si2 C16 107.49(18) . . ?
C18 Si2 C16 106.68(13) . . ?
N3 Si3 C27 105.94(10) . . ?
N3 Si3 C26 115.75(10) . . ?
C27 Si3 C26 107.59(14) . . ?
N3 Si3 C25 110.95(10) . . ?
C27 Si3 C25 110.54(13) . . ?
C26 Si3 C25 106.04(13) . . ?
N1 C1 C2 121.23(18) . . ?
N1 C1 C6 126.8(2) . . ?
C2 C1 C6 111.94(19) . . ?
F1 C2 C3 117.52(18) . . ?
F1 C2 C1 116.67(18) . . ?
C3 C2 C1 125.81(19) . . ?
F2 C3 C2 120.40(19) . . ?
F2 C3 C4 120.5(2) . . ?
C2 C3 C4 119.1(2) . . ?
F3 C4 C5 120.8(2) . . ?
F3 C4 C3 120.9(2) . . ?
C5 C4 C3 118.3(2) . . ?
F4 C5 C4 119.3(2) . . ?
F4 C5 C6 119.7(2) . . ?
C4 C5 C6 121.0(2) . . ?
F5 C6 C5 117.08(19) . . ?
F5 C6 C1 119.1(2) . . ?
C5 C6 C1 123.8(2) . . ?
N2 C10 C11 123.22(18) . . ?
N2 C10 C15 122.67(19) . . ?
C11 C10 C15 114.09(18) . . ?
F6 C11 C12 117.12(19) . . ?
F6 C11 C10 119.62(18) . . ?
C12 C11 C10 123.2(2) . . ?
F7 C12 C13 120.0(2) . . ?
F7 C12 C11 119.8(2) . . ?
C13 C12 C11 120.2(2) . . ?
F8 C13 C14 121.0(2) . . ?
F8 C13 C12 120.3(2) . . ?
C14 C13 C12 118.6(2) . . ?
F9 C14 C13 119.9(2) . . ?
F9 C14 C15 119.5(2) . . ?
C13 C14 C15 120.6(2) . . ?
F10 C15 C14 117.7(2) . . ?
F10 C15 C10 119.03(19) . . ?
C14 C15 C10 123.2(2) . . ?
N3 C19 C24 124.3(2) . . ?
N3 C19 C20 122.2(2) . . ?
C24 C19 C20 113.5(2) . . ?
F11 C20 C21 117.3(2) . . ?
F11 C20 C19 118.9(2) . . ?
C21 C20 C19 123.7(2) . . ?
F12 C21 C22 119.5(2) . . ?
F12 C21 C20 120.4(2) . . ?
C22 C21 C20 120.0(2) . . ?
F13 C22 C21 120.5(2) . . ?
F13 C22 C23 120.4(2) . . ?
C21 C22 C23 119.1(2) . . ?
F14 C23 C22 119.8(2) . . ?
F14 C23 C24 120.1(2) . . ?
C22 C23 C24 120.0(2) . . ?
F15 C24 C23 117.1(2) . . ?
F15 C24 C19 119.3(2) . . ?
C23 C24 C19 123.6(2) . . ?
C2 F1 Ce1 110.86(11) . . ?
C28 O1 C39 115.37(15) . . ?
C28 O1 Ce1 113.16(11) . . ?
C39 O1 Ce1 131.46(11) . . ?
C30 O2 C29 114.50(16) . . ?
C30 O2 Ce1 117.98(12) . . ?
C29 O2 Ce1 118.22(12) . . ?
C31 O3 C32 113.09(17) . . ?
C34 O4 C33 114.10(19) . . ?
C36 O5 C35 112.59(18) . . ?
C38 O6 C37 111.99(17) . . ?
O1 C28 C29 108.16(16) . . ?
O2 C29 C28 105.73(16) . . ?
O2 C30 C31 113.12(17) . . ?
O3 C31 C30 107.18(18) . . ?
O3 C32 C33 107.9(2) . . ?
O4 C33 C32 110.2(2) . . ?
O4 C34 C35 113.0(2) . . ?
O5 C35 C34 108.9(2) . . ?
O5 C36 C37 108.83(19) . . ?
O6 C37 C36 113.9(2) . . ?
O6 C38 C39 110.00(17) . . ?
O1 C39 C38 114.29(17) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.184
_database_code_depnum_ccdc_archive 'CCDC 978667'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpd3

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H86 Ce2 F30 N6 O7 Si6'
_chemical_formula_weight         2142.23

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'
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   'P 21/c     '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   12.1930(16)
_cell_length_b                   18.164(3)
_cell_length_c                   40.779(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.641(6)
_cell_angle_gamma                90.00
_cell_volume                     8988(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20

_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4296
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6804
_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            131989
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.51
_reflns_number_total             20569
_reflns_number_gt                18864
_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)+(0.0148P)²+30.0972P] 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         20569
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.032
_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 0.587304(13) 0.211844(10) 0.172761(4) 0.01722(4) Uani 1 1 d . . .
N1 N 0.4412(2) 0.12359(15) 0.16113(7) 0.0218(5) Uani 1 1 d . . .
N2 N 0.5582(2) 0.24528(15) 0.11336(6) 0.0197(5) Uani 1 1 d . . .
N3 N 0.7715(2) 0.18033(15) 0.20343(7) 0.0204(5) Uani 1 1 d . . .
N4 N 0.5600(2) 0.30505(15) 0.21296(7) 0.0224(6) Uani 1 1 d . . .
Si1 Si 0.37105(9) 0.08241(6) 0.19110(3) 0.0305(2) Uani 1 1 d . . .
Si2 Si 0.51675(8) 0.33325(5) 0.09979(2) 0.02345(19) Uani 1 1 d . . .
Si3 Si 0.79689(8) 0.09076(6) 0.21720(3) 0.0279(2) Uani 1 1 d . . .
Si4 Si 0.43747(8) 0.34974(5) 0.21804(2) 0.02390(19) Uani 1 1 d . . .
C1 C 0.4027(3) 0.10423(18) 0.12882(8) 0.0228(7) Uani 1 1 d . . .
C2 C 0.3217(3) 0.1448(2) 0.10991(9) 0.0266(7) Uani 1 1 d . . .
C3 C 0.2858(3) 0.1284(2) 0.07764(9) 0.0336(8) Uani 1 1 d . . .
C4 C 0.3275(3) 0.0685(2) 0.06243(9) 0.0347(9) Uani 1 1 d . . .
C5 C 0.4058(3) 0.0259(2) 0.07991(9) 0.0316(8) Uani 1 1 d . . .
C6 C 0.4423(3) 0.04420(19) 0.11218(9) 0.0259(7) Uani 1 1 d . . .
C7 C 0.4315(4) 0.1197(2) 0.23161(10) 0.0454(11) Uani 1 1 d . . .
H7a H 0.5062 0.1030 0.2359 0.068 Uiso 1 1 calc R . .
H7b H 0.3891 0.1027 0.2487 0.068 Uiso 1 1 calc R . .
H7c H 0.4301 0.1725 0.2309 0.068 Uiso 1 1 calc R . .
C8 C 0.3837(4) -0.0203(2) 0.19048(10) 0.0401(10) Uani 1 1 d . . .
H8a H 0.3491 -0.0390 0.1700 0.060 Uiso 1 1 calc R . .
H8b H 0.3482 -0.0409 0.2084 0.060 Uiso 1 1 calc R . .
H8c H 0.4602 -0.0338 0.1928 0.060 Uiso 1 1 calc R . .
C9 C 0.2207(4) 0.1033(3) 0.18624(15) 0.0623(15) Uani 1 1 d . . .
H9a H 0.2100 0.1555 0.1877 0.093 Uiso 1 1 calc R . .
H9b H 0.1857 0.0792 0.2034 0.093 Uiso 1 1 calc R . .
H9c H 0.1890 0.0860 0.1652 0.093 Uiso 1 1 calc R . .
C10 C 0.5890(3) 0.19343(18) 0.09167(8) 0.0231(7) Uani 1 1 d . . .
C11 C 0.6703(3) 0.14114(19) 0.10111(8) 0.0255(7) Uani 1 1 d . . .
C12 C 0.7075(4) 0.0877(2) 0.08095(9) 0.0341(8) Uani 1 1 d . . .
C13 C 0.6632(4) 0.0826(2) 0.04873(10) 0.0406(10) Uani 1 1 d . . .
C14 C 0.5820(4) 0.1308(2) 0.03796(9) 0.0369(9) Uani 1 1 d . . .
C15 C 0.5457(3) 0.1837(2) 0.05858(9) 0.0302(8) Uani 1 1 d . . .
C16 C 0.3654(3) 0.3462(2) 0.08858(10) 0.0365(9) Uani 1 1 d . . .
H16a H 0.3392 0.3099 0.0726 0.055 Uiso 1 1 calc R . .
H16b H 0.3521 0.3945 0.0795 0.055 Uiso 1 1 calc R . .
H16c H 0.3271 0.3408 0.1079 0.055 Uiso 1 1 calc R . .
C17 C 0.5926(3) 0.3632(2) 0.06457(9) 0.0319(8) Uani 1 1 d . . .
H17a H 0.6697 0.3533 0.0695 0.048 Uiso 1 1 calc R . .
H17b H 0.5818 0.4151 0.0610 0.048 Uiso 1 1 calc R . .
H17c H 0.5652 0.3368 0.0451 0.048 Uiso 1 1 calc R . .
C18 C 0.5578(3) 0.39709(19) 0.13473(9) 0.0298(8) Uani 1 1 d . . .
H18a H 0.5319 0.3781 0.1545 0.045 Uiso 1 1 calc R . .
H18b H 0.5259 0.4447 0.1300 0.045 Uiso 1 1 calc R . .
H18c H 0.6366 0.4013 0.1376 0.045 Uiso 1 1 calc R . .
C19 C 0.8540(3) 0.23188(18) 0.20407(8) 0.0220(6) Uani 1 1 d . . .
C20 C 0.8498(3) 0.29008(19) 0.18166(8) 0.0229(6) Uani 1 1 d . . .
C21 C 0.9268(3) 0.34524(19) 0.18089(9) 0.0268(7) Uani 1 1 d . . .
C22 C 1.0182(3) 0.3461(2) 0.20366(10) 0.0297(8) Uani 1 1 d . . .
C23 C 1.0287(3) 0.2903(3) 0.22611(10) 0.0400(10) Uani 1 1 d . . .
C24 C 0.9498(3) 0.2360(2) 0.22659(10) 0.0353(9) Uani 1 1 d . . .
C25 C 0.9261(4) 0.0539(3) 0.20311(18) 0.079(2) Uani 1 1 d . . .
H25a H 0.9234 0.0583 0.1796 0.118 Uiso 1 1 calc R . .
H25b H 0.9341 0.0031 0.2093 0.118 Uiso 1 1 calc R . .
H25c H 0.9878 0.0814 0.2132 0.118 Uiso 1 1 calc R . .
C26 C 0.7931(4) 0.0761(3) 0.26245(11) 0.0501(13) Uani 1 1 d . . .
H26a H 0.8454 0.1082 0.2744 0.075 Uiso 1 1 calc R . .
H26b H 0.8115 0.0258 0.2678 0.075 Uiso 1 1 calc R . .
H26c H 0.7205 0.0867 0.2684 0.075 Uiso 1 1 calc R . .
C27 C 0.6836(4) 0.0335(2) 0.19680(10) 0.0389(9) Uani 1 1 d . . .
H27a H 0.6139 0.0534 0.2014 0.058 Uiso 1 1 calc R . .
H27b H 0.6904 -0.0160 0.2050 0.058 Uiso 1 1 calc R . .
H27c H 0.6880 0.0334 0.1734 0.058 Uiso 1 1 calc R . .
C28 C 0.6507(3) 0.32518(19) 0.23483(8) 0.0243(7) Uani 1 1 d . . .
C29 C 0.7183(3) 0.38554(19) 0.22992(9) 0.0268(7) Uani 1 1 d . . .
C30 C 0.8107(3) 0.4032(2) 0.25075(10) 0.0309(8) Uani 1 1 d . . .
C31 C 0.8401(3) 0.3603(3) 0.27798(11) 0.0423(10) Uani 1 1 d . . .
C32 C 0.7764(3) 0.3008(3) 0.28419(11) 0.0449(11) Uani 1 1 d . . .
C33 C 0.6837(3) 0.2841(2) 0.26308(10) 0.0325(8) Uani 1 1 d . . .
C34 C 0.4486(4) 0.4520(2) 0.21491(10) 0.0384(9) Uani 1 1 d . . .
H34a H 0.4997 0.4700 0.2325 0.058 Uiso 1 1 calc R . .
H34b H 0.3776 0.4738 0.2165 0.058 Uiso 1 1 calc R . .
H34c H 0.4742 0.4648 0.1941 0.058 Uiso 1 1 calc R . .
C35 C 0.3343(3) 0.3138(2) 0.18519(9) 0.0343(8) Uani 1 1 d . . .
H35a H 0.3556 0.3275 0.1640 0.051 Uiso 1 1 calc R . .
H35b H 0.2632 0.3342 0.1880 0.051 Uiso 1 1 calc R . .
H35c H 0.3310 0.2611 0.1867 0.051 Uiso 1 1 calc R . .
C36 C 0.3883(3) 0.3311(2) 0.25922(9) 0.0314(8) Uani 1 1 d . . .
H36a H 0.3698 0.2799 0.2608 0.047 Uiso 1 1 calc R . .
H36b H 0.3243 0.3605 0.2618 0.047 Uiso 1 1 calc R . .
H36c H 0.4455 0.3432 0.2762 0.047 Uiso 1 1 calc R . .
F1 F 0.27703(18) 0.20352(13) 0.12366(5) 0.0346(5) Uani 1 1 d . . .
F2 F 0.2105(2) 0.17132(16) 0.06045(6) 0.0504(7) Uani 1 1 d . . .
F3 F 0.2937(2) 0.05273(16) 0.03082(6) 0.0511(7) Uani 1 1 d . . .
F4 F 0.4483(2) -0.03273(14) 0.06547(6) 0.0454(6) Uani 1 1 d . . .
F5 F 0.52214(18) 0.00150(12) 0.12776(5) 0.0331(5) Uani 1 1 d . . .
F6 F 0.71723(17) 0.14361(11) 0.13295(5) 0.0281(4) Uani 1 1 d . . .
F7 F 0.7880(2) 0.04154(14) 0.09291(6) 0.0484(7) Uani 1 1 d . . .
F8 F 0.6980(3) 0.03037(14) 0.02872(6) 0.0608(8) Uani 1 1 d . . .
F9 F 0.5335(3) 0.12588(14) 0.00681(6) 0.0533(7) Uani 1 1 d . . .
F10 F 0.4607(2) 0.22667(12) 0.04609(5) 0.0380(5) Uani 1 1 d . . .
F11 F 0.75990(16) 0.29330(11) 0.15886(5) 0.0292(4) Uani 1 1 d . . .
F12 F 0.91229(19) 0.39866(12) 0.15807(6) 0.0411(6) Uani 1 1 d . . .
F13 F 1.09261(18) 0.40076(13) 0.20372(6) 0.0410(6) Uani 1 1 d . . .
F14 F 1.1157(2) 0.28998(18) 0.24925(7) 0.0664(9) Uani 1 1 d . . .
F15 F 0.9657(2) 0.18595(18) 0.25109(7) 0.0646(10) Uani 1 1 d . . .
F16 F 0.69673(19) 0.42818(11) 0.20304(5) 0.0335(5) Uani 1 1 d . . .
F17 F 0.87262(19) 0.46185(13) 0.24427(6) 0.0410(5) Uani 1 1 d . . .
F18 F 0.9309(2) 0.37697(19) 0.29829(8) 0.0673(9) Uani 1 1 d . . .
F19 F 0.8044(2) 0.2582(2) 0.31066(8) 0.0750(11) Uani 1 1 d . . .
F20 F 0.62428(18) 0.22511(14) 0.27034(6) 0.0420(6) Uani 1 1 d . . .
F21 F 1.0694(2) 0.63756(16) 0.12472(6) 0.0521(7) Uani 1 1 d . . .
F22 F 1.1674(2) 0.51519(15) 0.10651(6) 0.0475(6) Uani 1 1 d . . .
F23 F 1.16654(19) 0.47866(14) 0.04177(6) 0.0431(6) Uani 1 1 d . . .
F24 F 1.0612(2) 0.56789(15) -0.00490(6) 0.0440(6) Uani 1 1 d . . .
F25 F 0.9605(2) 0.69010(15) 0.01212(6) 0.0459(6) Uani 1 1 d . . .
F26 F 0.54494(18) 0.54493(11) 0.08696(5) 0.0318(5) Uani 1 1 d . A .
F27 F 0.41027(19) 0.49889(12) 0.03535(6) 0.0381(5) Uani 1 1 d . . .
F28 F 0.29045(18) 0.59664(14) -0.00355(5) 0.0378(5) Uani 1 1 d . A .
F29 F 0.3187(2) 0.74355(14) 0.00773(6) 0.0435(6) Uani 1 1 d . . .
F30 F 0.45272(18) 0.79168(12) 0.05918(6) 0.0339(5) Uani 1 1 d . A .
C37 C 1.0082(3) 0.6707(2) 0.06946(11) 0.0344(8) Uani 1 1 d . A .
C38 C 1.0634(3) 0.6223(2) 0.09204(11) 0.0388(9) Uani 1 1 d . . .
C39 C 1.1163(3) 0.5589(2) 0.08326(11) 0.0364(9) Uani 1 1 d . . .
C40 C 1.1163(3) 0.5404(2) 0.05058(10) 0.0346(9) Uani 1 1 d . . .
C41 C 1.0635(3) 0.5857(2) 0.02723(10) 0.0341(8) Uani 1 1 d . . .
C42 C 1.0103(3) 0.6489(2) 0.03650(10) 0.0336(8) Uani 1 1 d . . .
Ce2 Ce 0.772939(15) 0.706805(10) 0.096425(4) 0.02034(5) Uani 1 1 d . A .
N5 N 0.9571(2) 0.73501(18) 0.07918(9) 0.0359(8) Uani 1 1 d . . .
N6 N 0.5764(2) 0.69301(16) 0.10348(7) 0.0233(6) Uani 1 1 d . . .
Si5 Si 1.0402(5) 0.8136(3) 0.07097(10) 0.0356(9) Uani 0.50 1 d PDU A 1
C43 C 0.9998(9) 0.8934(6) 0.0973(3) 0.078(4) Uani 0.50 1 d PDU A 1
H43a H 1.0010 0.8777 0.1198 0.117 Uiso 0.50 1 calc PR A 1
H43b H 0.9269 0.9097 0.0895 0.117 Uiso 0.50 1 calc PR A 1
H43c H 1.0510 0.9332 0.0958 0.117 Uiso 0.50 1 calc PR A 1
C44 C 1.1881(6) 0.7888(6) 0.0865(3) 0.058(3) Uani 0.50 1 d PDU A 1
H44a H 1.1910 0.7731 0.1090 0.087 Uiso 0.50 1 calc PR A 1
H44b H 1.2344 0.8311 0.0849 0.087 Uiso 0.50 1 calc PR A 1
H44c H 1.2133 0.7497 0.0733 0.087 Uiso 0.50 1 calc PR A 1
C45 C 1.0386(10) 0.8448(6) 0.02671(18) 0.083(4) Uani 0.50 1 d PDU A 1
H45a H 1.0593 0.8045 0.0134 0.125 Uiso 0.50 1 calc PR A 1
H45b H 1.0898 0.8846 0.0254 0.125 Uiso 0.50 1 calc PR A 1
H45c H 0.9658 0.8611 0.0189 0.125 Uiso 0.50 1 calc PR A 1
Si5' Si 1.0454(5) 0.8089(4) 0.08352(12) 0.0523(13) Uani 0.50 1 d PDU A 2
C43' C 0.9678(8) 0.8980(5) 0.0754(3) 0.065(3) Uani 0.50 1 d PDU A 2
H43a' H 0.9152 0.9039 0.0912 0.097 Uiso 0.50 1 calc PR A 2
H43b' H 0.9300 0.8970 0.0536 0.097 Uiso 0.50 1 calc PR A 2
H43c' H 1.0188 0.9384 0.0772 0.097 Uiso 0.50 1 calc PR A 2
C44' C 1.1494(9) 0.7991(6) 0.0519(3) 0.085(4) Uani 0.50 1 d PDU A 2
H44a' H 1.1898 0.7541 0.0558 0.127 Uiso 0.50 1 calc PR A 2
H44b' H 1.1995 0.8400 0.0538 0.127 Uiso 0.50 1 calc PR A 2
H44c' H 1.1113 0.7984 0.0301 0.127 Uiso 0.50 1 calc PR A 2
C45' C 1.1296(8) 0.8171(6) 0.1256(2) 0.077(3) Uani 0.50 1 d PDU A 2
H45a' H 1.1703 0.7724 0.1302 0.116 Uiso 0.50 1 calc PR A 2
H45b' H 1.0808 0.8252 0.1423 0.116 Uiso 0.50 1 calc PR A 2
H45c' H 1.1799 0.8577 0.1252 0.116 Uiso 0.50 1 calc PR A 2
Si6 Si 0.50272(9) 0.70061(6) 0.13794(2) 0.0301(2) Uani 1 1 d . A .
C46 C 0.5085(3) 0.67104(19) 0.07554(8) 0.0227(7) Uani 1 1 d . A .
C47 C 0.4923(3) 0.59619(19) 0.06757(8) 0.0246(7) Uani 1 1 d . . .
C48 C 0.4214(3) 0.5715(2) 0.04141(9) 0.0273(7) Uani 1 1 d . A .
C49 C 0.3621(3) 0.6208(2) 0.02137(8) 0.0281(7) Uani 1 1 d . . .
C50 C 0.3755(3) 0.6949(2) 0.02732(9) 0.0298(8) Uani 1 1 d . A .
C51 C 0.4470(3) 0.71853(19) 0.05375(8) 0.0257(7) Uani 1 1 d . . .
C52 C 0.3858(4) 0.6339(3) 0.13610(11) 0.0491(11) Uani 1 1 d . . .
H52a H 0.3373 0.6424 0.1165 0.074 Uiso 1 1 calc R A .
H52b H 0.3459 0.6403 0.1551 0.074 Uiso 1 1 calc R . .
H52c H 0.4140 0.5845 0.1358 0.074 Uiso 1 1 calc R . .
C53 C 0.4406(4) 0.7939(2) 0.14231(11) 0.0438(10) Uani 1 1 d . . .
H53a H 0.4982 0.8299 0.1457 0.066 Uiso 1 1 calc R A .
H53b H 0.3975 0.7939 0.1608 0.066 Uiso 1 1 calc R . .
H53c H 0.3941 0.8056 0.1226 0.066 Uiso 1 1 calc R . .
C54 C 0.5940(4) 0.6811(3) 0.17626(10) 0.0492(11) Uani 1 1 d . . .
H54a H 0.6196 0.6311 0.1758 0.074 Uiso 1 1 calc R A .
H54b H 0.5536 0.6881 0.1951 0.074 Uiso 1 1 calc R . .
H54c H 0.6560 0.7139 0.1776 0.074 Uiso 1 1 calc R . .
O1 O 0.8366(2) 0.76273(15) 0.15486(6) 0.0337(6) Uani 1 1 d . . .
O2 O 0.7408(2) 0.84567(13) 0.10844(6) 0.0288(5) Uani 1 1 d . . .
O3 O 0.6945(2) 0.78912(13) 0.04807(6) 0.0280(5) Uani 1 1 d . . .
O4 O 0.7492(2) 0.65001(13) 0.03666(6) 0.0248(5) Uani 1 1 d . . .
O5 O 0.7831(2) 0.56311(13) 0.08795(6) 0.0261(5) Uani 1 1 d . . .
O6 O 0.8389(3) 0.62243(15) 0.14550(6) 0.0383(7) Uani 1 1 d . . .
C55 C 0.8398(4) 0.8400(2) 0.16097(10) 0.0398(10) Uani 1 1 d . A .
H55a H 0.9065 0.8614 0.1539 0.053 Uiso 1 1 calc R . .
H55b H 0.8379 0.8499 0.1843 0.053 Uiso 1 1 calc R . .
C56 C 0.7400(4) 0.8716(2) 0.14158(11) 0.0404(10) Uani 1 1 d . A .
H56a H 0.6736 0.8555 0.1507 0.054 Uiso 1 1 calc R . .
H56b H 0.7426 0.9250 0.1421 0.054 Uiso 1 1 calc R . .
C57 C 0.6554(3) 0.8801(2) 0.08663(10) 0.0372(9) Uani 1 1 d . A .
H57a H 0.6527 0.9325 0.0910 0.049 Uiso 1 1 calc R . .
H57b H 0.5842 0.8588 0.0898 0.049 Uiso 1 1 calc R . .
C58 C 0.6823(4) 0.8671(2) 0.05252(10) 0.0382(9) Uani 1 1 d . A .
H58a H 0.6238 0.8859 0.0369 0.051 Uiso 1 1 calc R . .
H58b H 0.7502 0.8922 0.0488 0.051 Uiso 1 1 calc R . .
C59 C 0.7286(3) 0.7715(2) 0.01610(9) 0.0323(8) Uani 1 1 d . A .
H59a H 0.8073 0.7790 0.0160 0.043 Uiso 1 1 calc R . .
H59b H 0.6907 0.8029 -0.0006 0.043 Uiso 1 1 calc R . .
C60 C 0.7000(3) 0.6932(2) 0.00943(8) 0.0323(8) Uani 1 1 d . A .
H60a H 0.6206 0.6869 0.0072 0.043 Uiso 1 1 calc R . .
H60b H 0.7279 0.6774 -0.0109 0.043 Uiso 1 1 calc R . .
C61 C 0.7333(3) 0.5728(2) 0.03060(9) 0.0295(8) Uani 1 1 d . A .
H61a H 0.7548 0.5603 0.0090 0.039 Uiso 1 1 calc R . .
H61b H 0.6563 0.5602 0.0312 0.039 Uiso 1 1 calc R . .
C62 C 0.8021(3) 0.53145(19) 0.05652(9) 0.0281(7) Uani 1 1 d . A .
H62a H 0.7818 0.4798 0.0559 0.037 Uiso 1 1 calc R . .
H62b H 0.8794 0.5354 0.0530 0.037 Uiso 1 1 calc R . .
C63 C 0.8209(4) 0.5143(2) 0.11409(10) 0.0397(9) Uani 1 1 d . A .
H63a H 0.9000 0.5076 0.1148 0.053 Uiso 1 1 calc R . .
H63b H 0.7856 0.4667 0.1109 0.053 Uiso 1 1 calc R . .
C64 C 0.7922(4) 0.5480(2) 0.14478(10) 0.0450(11) Uani 1 1 d . A .
H64a H 0.8233 0.5198 0.1637 0.060 Uiso 1 1 calc R . .
H64b H 0.7128 0.5500 0.1451 0.060 Uiso 1 1 calc R . .
C65 C 0.8873(4) 0.6465(3) 0.17718(10) 0.0520(13) Uani 1 1 d . A .
H65a H 0.9487 0.6150 0.1849 0.069 Uiso 1 1 calc R . .
H65b H 0.8333 0.6449 0.1931 0.069 Uiso 1 1 calc R . .
C66 C 0.9260(4) 0.7235(3) 0.17301(10) 0.0473(12) Uani 1 1 d . A .
H66a H 0.9447 0.7464 0.1943 0.063 Uiso 1 1 calc R . .
H66b H 0.9908 0.7240 0.1610 0.063 Uiso 1 1 calc R . .
O7 O 0.8882(5) 0.3522(4) 0.0780(2) 0.140(3) Uani 1 1 d U . .
C67 C 0.8748(10) 0.2767(6) 0.0735(4) 0.197(6) Uani 1 1 d U . .
H67a H 0.8058 0.2631 0.0818 0.263 Uiso 1 1 calc R . .
H67b H 0.8666 0.2675 0.0500 0.263 Uiso 1 1 calc R . .
C68 C 0.9524(8) 0.2311(7) 0.0870(4) 0.199(6) Uani 1 1 d U . .
H68a H 0.9801 0.1985 0.0709 0.265 Uiso 1 1 calc R . .
H68b H 0.9271 0.2024 0.1049 0.265 Uiso 1 1 calc R . .
C69 C 1.0375(8) 0.2895(6) 0.0995(3) 0.152(4) Uani 1 1 d U . .
H69a H 1.0412 0.2936 0.1233 0.202 Uiso 1 1 calc R . .
H69b H 1.1100 0.2764 0.0935 0.202 Uiso 1 1 calc R . .
C70 C 1.0007(6) 0.3607(5) 0.0838(2) 0.095(2) Uani 1 1 d U . .
H70a H 1.0193 0.4018 0.0984 0.127 Uiso 1 1 calc R . .
H70b H 1.0338 0.3683 0.0634 0.127 Uiso 1 1 calc R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N4 2.402(3) . ?
Ce1 N1 2.408(3) . ?
Ce1 N2 2.489(3) . ?
Ce1 N3 2.527(3) . ?
Ce1 F11 2.678(2) . ?
Ce1 F6 2.681(2) . ?
N1 C1 1.399(4) . ?
N1 Si1 1.730(3) . ?
N2 C10 1.370(4) . ?
N2 Si2 1.749(3) . ?
N3 C19 1.373(4) . ?
N3 Si3 1.739(3) . ?
N4 C28 1.400(4) . ?
N4 Si4 1.730(3) . ?
Si1 C9 1.863(5) . ?
Si1 C7 1.868(4) . ?
Si1 C8 1.873(4) . ?
Si2 C17 1.864(4) . ?
Si2 C18 1.867(4) . ?
Si2 C16 1.872(4) . ?
Si3 C25 1.855(5) . ?
Si3 C27 1.859(4) . ?
Si3 C26 1.869(4) . ?
Si4 C35 1.864(4) . ?
Si4 C34 1.868(4) . ?
Si4 C36 1.869(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.402(5) . ?
C2 F1 1.344(4) . ?
C2 C3 1.378(5) . ?
C3 F2 1.347(4) . ?
C3 C4 1.375(5) . ?
C4 F3 1.345(4) . ?
C4 C5 1.373(5) . ?
C5 F4 1.345(4) . ?
C5 C6 1.387(5) . ?
C6 F5 1.354(4) . ?
C10 C11 1.399(5) . ?
C10 C15 1.411(5) . ?
C11 F6 1.367(4) . ?
C11 C12 1.377(5) . ?
C12 F7 1.347(4) . ?
C12 C13 1.374(6) . ?
C13 F8 1.346(4) . ?
C13 C14 1.362(6) . ?
C14 F9 1.350(4) . ?
C14 C15 1.378(5) . ?
C15 F10 1.356(4) . ?
C19 C20 1.395(5) . ?
C19 C24 1.415(5) . ?
C20 F11 1.367(4) . ?
C20 C21 1.375(5) . ?
C21 F12 1.344(4) . ?
C21 C22 1.379(5) . ?
C22 F13 1.345(4) . ?
C22 C23 1.363(6) . ?
C23 F14 1.349(4) . ?
C23 C24 1.380(5) . ?
C24 F15 1.351(4) . ?
C28 C33 1.398(5) . ?
C28 C29 1.398(5) . ?
C29 F16 1.347(4) . ?
C29 C30 1.380(5) . ?
C30 F17 1.347(4) . ?
C30 C31 1.374(6) . ?
C31 F18 1.351(5) . ?
C31 C32 1.370(6) . ?
C32 F19 1.343(5) . ?
C32 C33 1.386(5) . ?
C33 F20 1.342(4) . ?
F21 C38 1.356(5) . ?
F22 C39 1.342(5) . ?
F23 C40 1.344(4) . ?
F24 C41 1.347(4) . ?
F25 C42 1.342(5) . ?
F26 C47 1.343(4) . ?
F27 C48 1.347(4) . ?
F28 C49 1.347(4) . ?
F29 C50 1.337(4) . ?
F30 C51 1.348(4) . ?
C37 C38 1.396(6) . ?
C37 N5 1.400(5) . ?
C37 C42 1.404(6) . ?
C38 C39 1.385(6) . ?
C39 C40 1.374(6) . ?
C40 C41 1.370(6) . ?
C41 C42 1.388(6) . ?
Ce2 N6 2.455(3) . ?
Ce2 N5 2.472(3) . ?
Ce2 O3 2.582(2) . ?
Ce2 O6 2.585(3) . ?
Ce2 O2 2.606(2) . ?
Ce2 O4 2.636(2) . ?
Ce2 O1 2.636(2) . ?
Ce2 O5 2.637(2) . ?
N5 Si5' 1.719(7) . ?
N5 Si5 1.801(7) . ?
N6 C46 1.399(4) . ?
N6 Si6 1.746(3) . ?
Si5 C45 1.890(7) . ?
Si5 C43 1.897(7) . ?
Si5 C44 1.905(7) . ?
Si5' C43' 1.888(8) . ?
Si5' C44' 1.904(7) . ?
Si5' C45' 1.916(7) . ?
Si6 C54 1.861(4) . ?
Si6 C52 1.868(5) . ?
Si6 C53 1.871(4) . ?
C46 C51 1.402(5) . ?
C46 C47 1.407(5) . ?
C47 C48 1.380(5) . ?
C48 C49 1.370(5) . ?
C49 C50 1.374(5) . ?
C50 C51 1.386(5) . ?
O1 C55 1.426(5) . ?
O1 C66 1.444(4) . ?
O2 C56 1.432(5) . ?
O2 C57 1.443(4) . ?
O3 C58 1.437(4) . ?
O3 C59 1.442(4) . ?
O4 C61 1.433(4) . ?
O4 C60 1.441(4) . ?
O5 C63 1.427(4) . ?
O5 C62 1.445(4) . ?
O6 C65 1.435(5) . ?
O6 C64 1.467(5) . ?
C55 C56 1.498(6) . ?
C57 C58 1.479(6) . ?
C59 C60 1.484(6) . ?
C61 C62 1.487(5) . ?
C63 C64 1.465(6) . ?
C65 C66 1.491(7) . ?
O7 C70 1.377(9) . ?
O7 C67 1.391(11) . ?
C67 C68 1.336(14) . ?
C68 C69 1.536(15) . ?
C69 C70 1.492(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ce1 N1 117.00(9) . . ?
N4 Ce1 N2 118.43(9) . . ?
N1 Ce1 N2 86.49(9) . . ?
N4 Ce1 N3 89.89(9) . . ?
N1 Ce1 N3 123.42(9) . . ?
N2 Ce1 N3 124.88(9) . . ?
N4 Ce1 F11 85.39(8) . . ?
N1 Ce1 F11 155.13(8) . . ?
N2 Ce1 F11 72.49(8) . . ?
N3 Ce1 F11 63.33(7) . . ?
N4 Ce1 F6 150.32(8) . . ?
N1 Ce1 F6 92.44(8) . . ?
N2 Ce1 F6 63.87(7) . . ?
N3 Ce1 F6 69.24(8) . . ?
F11 Ce1 F6 66.66(7) . . ?
C1 N1 Si1 114.4(2) . . ?
C1 N1 Ce1 121.7(2) . . ?
Si1 N1 Ce1 123.81(14) . . ?
C10 N2 Si2 120.9(2) . . ?
C10 N2 Ce1 116.0(2) . . ?
Si2 N2 Ce1 122.69(14) . . ?
C19 N3 Si3 121.7(2) . . ?
C19 N3 Ce1 118.0(2) . . ?
Si3 N3 Ce1 119.55(13) . . ?
C28 N4 Si4 116.0(2) . . ?
C28 N4 Ce1 117.7(2) . . ?
Si4 N4 Ce1 126.26(14) . . ?
N1 Si1 C9 112.7(2) . . ?
N1 Si1 C7 106.76(18) . . ?
C9 Si1 C7 108.6(3) . . ?
N1 Si1 C8 111.98(17) . . ?
C9 Si1 C8 106.4(2) . . ?
C7 Si1 C8 110.3(2) . . ?
N2 Si2 C17 111.16(15) . . ?
N2 Si2 C18 106.17(14) . . ?
C17 Si2 C18 106.89(18) . . ?
N2 Si2 C16 116.05(17) . . ?
C17 Si2 C16 109.08(18) . . ?
C18 Si2 C16 106.98(18) . . ?
N3 Si3 C25 111.5(2) . . ?
N3 Si3 C27 106.15(15) . . ?
C25 Si3 C27 106.0(3) . . ?
N3 Si3 C26 115.6(2) . . ?
C25 Si3 C26 111.0(3) . . ?
C27 Si3 C26 105.82(19) . . ?
N4 Si4 C35 106.21(16) . . ?
N4 Si4 C34 112.90(17) . . ?
C35 Si4 C34 110.37(19) . . ?
N4 Si4 C36 112.31(16) . . ?
C35 Si4 C36 109.18(18) . . ?
C34 Si4 C36 105.88(18) . . ?
C6 C1 N1 123.7(3) . . ?
C6 C1 C2 113.7(3) . . ?
N1 C1 C2 122.6(3) . . ?
F1 C2 C3 117.8(3) . . ?
F1 C2 C1 118.7(3) . . ?
C3 C2 C1 123.5(3) . . ?
F2 C3 C4 119.1(3) . . ?
F2 C3 C2 120.5(3) . . ?
C4 C3 C2 120.4(3) . . ?
F3 C4 C5 120.6(3) . . ?
F3 C4 C3 120.6(3) . . ?
C5 C4 C3 118.8(3) . . ?
F4 C5 C4 119.8(3) . . ?
F4 C5 C6 120.3(3) . . ?
C4 C5 C6 119.9(3) . . ?
F5 C6 C5 117.1(3) . . ?
F5 C6 C1 119.1(3) . . ?
C5 C6 C1 123.7(3) . . ?
N2 C10 C11 121.4(3) . . ?
N2 C10 C15 127.1(3) . . ?
C11 C10 C15 111.5(3) . . ?
F6 C11 C12 117.3(3) . . ?
F6 C11 C10 117.3(3) . . ?
C12 C11 C10 125.4(3) . . ?
F7 C12 C13 120.5(3) . . ?
F7 C12 C11 119.6(3) . . ?
C13 C12 C11 119.9(4) . . ?
F8 C13 C14 121.3(4) . . ?
F8 C13 C12 120.7(4) . . ?
C14 C13 C12 118.0(4) . . ?
F9 C14 C13 119.8(4) . . ?
F9 C14 C15 118.9(4) . . ?
C13 C14 C15 121.2(3) . . ?
F10 C15 C14 116.8(3) . . ?
F10 C15 C10 119.2(3) . . ?
C14 C15 C10 123.9(3) . . ?
N3 C19 C20 121.7(3) . . ?
N3 C19 C24 127.2(3) . . ?
C20 C19 C24 111.1(3) . . ?
F11 C20 C21 117.2(3) . . ?
F11 C20 C19 116.9(3) . . ?
C21 C20 C19 125.9(3) . . ?
F12 C21 C20 119.9(3) . . ?
F12 C21 C22 120.0(3) . . ?
C20 C21 C22 120.1(3) . . ?
F13 C22 C23 121.9(3) . . ?
F13 C22 C21 120.7(3) . . ?
C23 C22 C21 117.4(3) . . ?
F14 C23 C22 119.3(4) . . ?
F14 C23 C24 119.2(4) . . ?
C22 C23 C24 121.5(3) . . ?
F15 C24 C23 116.2(3) . . ?
F15 C24 C19 119.6(3) . . ?
C23 C24 C19 124.1(3) . . ?
C33 C28 C29 114.3(3) . . ?
C33 C28 N4 122.0(3) . . ?
C29 C28 N4 123.6(3) . . ?
F16 C29 C30 116.7(3) . . ?
F16 C29 C28 119.8(3) . . ?
C30 C29 C28 123.4(3) . . ?
F17 C30 C31 120.0(3) . . ?
F17 C30 C29 120.1(3) . . ?
C31 C30 C29 119.9(4) . . ?
F18 C31 C32 120.6(4) . . ?
F18 C31 C30 120.1(4) . . ?
C32 C31 C30 119.3(4) . . ?
F19 C32 C31 120.0(4) . . ?
F19 C32 C33 120.0(4) . . ?
C31 C32 C33 120.0(4) . . ?
F20 C33 C32 117.6(3) . . ?
F20 C33 C28 119.4(3) . . ?
C32 C33 C28 123.1(4) . . ?
C11 F6 Ce1 111.93(18) . . ?
C20 F11 Ce1 115.27(18) . . ?
C38 C37 N5 122.5(4) . . ?
C38 C37 C42 113.6(4) . . ?
N5 C37 C42 123.9(4) . . ?
F21 C38 C39 116.2(4) . . ?
F21 C38 C37 119.7(4) . . ?
C39 C38 C37 124.0(4) . . ?
F22 C39 C40 119.8(4) . . ?
F22 C39 C38 120.4(4) . . ?
C40 C39 C38 119.9(4) . . ?
F23 C40 C41 120.7(4) . . ?
F23 C40 C39 120.4(4) . . ?
C41 C40 C39 118.8(4) . . ?
F24 C41 C40 119.7(4) . . ?
F24 C41 C42 119.9(4) . . ?
C40 C41 C42 120.5(4) . . ?
F25 C42 C41 116.7(4) . . ?
F25 C42 C37 120.1(4) . . ?
C41 C42 C37 123.2(4) . . ?
N6 Ce2 N5 168.32(11) . . ?
N6 Ce2 O3 81.73(9) . . ?
N5 Ce2 O3 86.62(10) . . ?
N6 Ce2 O6 94.69(10) . . ?
N5 Ce2 O6 96.95(11) . . ?
O3 Ce2 O6 176.41(9) . . ?
N6 Ce2 O2 84.85(9) . . ?
N5 Ce2 O2 90.60(10) . . ?
O3 Ce2 O2 62.09(8) . . ?
O6 Ce2 O2 117.98(8) . . ?
N6 Ce2 O4 92.80(8) . . ?
N5 Ce2 O4 80.69(10) . . ?
O3 Ce2 O4 61.44(8) . . ?
O6 Ce2 O4 118.76(8) . . ?
O2 Ce2 O4 123.21(8) . . ?
N6 Ce2 O1 97.90(9) . . ?
N5 Ce2 O1 88.99(10) . . ?
O3 Ce2 O1 121.41(8) . . ?
O6 Ce2 O1 59.14(8) . . ?
O2 Ce2 O1 59.57(8) . . ?
O4 Ce2 O1 169.21(8) . . ?
N6 Ce2 O5 88.47(9) . . ?
N5 Ce2 O5 96.44(9) . . ?
O3 Ce2 O5 119.45(8) . . ?
O6 Ce2 O5 59.98(8) . . ?
O2 Ce2 O5 172.85(8) . . ?
O4 Ce2 O5 59.60(7) . . ?
O1 Ce2 O5 119.10(8) . . ?
C37 N5 Si5' 112.9(3) . . ?
C37 N5 Si5 109.6(3) . . ?
Si5' N5 Si5 16.7(2) . . ?
C37 N5 Ce2 110.5(2) . . ?
Si5' N5 Ce2 135.2(2) . . ?
Si5 N5 Ce2 139.5(2) . . ?
C46 N6 Si6 111.6(2) . . ?
C46 N6 Ce2 116.1(2) . . ?
Si6 N6 Ce2 132.20(14) . . ?
N5 Si5 C45 117.5(4) . . ?
N5 Si5 C43 108.6(5) . . ?
C45 Si5 C43 109.4(5) . . ?
N5 Si5 C44 106.4(4) . . ?
C45 Si5 C44 108.0(5) . . ?
C43 Si5 C44 106.4(5) . . ?
N5 Si5' C43' 110.7(5) . . ?
N5 Si5' C44' 108.1(5) . . ?
C43' Si5' C44' 108.4(5) . . ?
N5 Si5' C45' 115.4(5) . . ?
C43' Si5' C45' 107.8(5) . . ?
C44' Si5' C45' 106.2(5) . . ?
N6 Si6 C54 110.36(18) . . ?
N6 Si6 C52 111.56(17) . . ?
C54 Si6 C52 107.5(2) . . ?
N6 Si6 C53 113.17(18) . . ?
C54 Si6 C53 107.9(2) . . ?
C52 Si6 C53 106.1(2) . . ?
N6 C46 C51 125.3(3) . . ?
N6 C46 C47 121.5(3) . . ?
C51 C46 C47 113.2(3) . . ?
F26 C47 C48 117.2(3) . . ?
F26 C47 C46 119.1(3) . . ?
C48 C47 C46 123.7(3) . . ?
F27 C48 C49 119.5(3) . . ?
F27 C48 C47 120.3(3) . . ?
C49 C48 C47 120.2(3) . . ?
F28 C49 C48 120.1(3) . . ?
F28 C49 C50 120.6(3) . . ?
C48 C49 C50 119.2(3) . . ?
F29 C50 C49 119.7(3) . . ?
F29 C50 C51 120.6(3) . . ?
C49 C50 C51 119.7(3) . . ?
F30 C51 C50 116.8(3) . . ?
F30 C51 C46 119.1(3) . . ?
C50 C51 C46 124.0(3) . . ?
C55 O1 C66 112.9(3) . . ?
C55 O1 Ce2 122.5(2) . . ?
C66 O1 Ce2 114.5(2) . . ?
C56 O2 C57 111.6(3) . . ?
C56 O2 Ce2 120.7(2) . . ?
C57 O2 Ce2 114.57(19) . . ?
C58 O3 C59 112.0(3) . . ?
C58 O3 Ce2 120.6(2) . . ?
C59 O3 Ce2 116.39(19) . . ?
C61 O4 C60 111.1(3) . . ?
C61 O4 Ce2 122.89(19) . . ?
C60 O4 Ce2 119.9(2) . . ?
C63 O5 C62 110.3(3) . . ?
C63 O5 Ce2 122.2(2) . . ?
C62 O5 Ce2 121.6(2) . . ?
C65 O6 C64 115.1(3) . . ?
C65 O6 Ce2 125.8(2) . . ?
C64 O6 Ce2 116.1(2) . . ?
O1 C55 C56 106.1(3) . . ?
O2 C56 C55 107.0(3) . . ?
O2 C57 C58 107.3(3) . . ?
O3 C58 C57 108.1(3) . . ?
O3 C59 C60 107.1(3) . . ?
O4 C60 C59 108.0(3) . . ?
O4 C61 C62 108.3(3) . . ?
O5 C62 C61 107.5(3) . . ?
O5 C63 C64 107.0(3) . . ?
C63 C64 O6 106.1(3) . . ?
O6 C65 C66 106.9(3) . . ?
O1 C66 C65 106.8(4) . . ?
C70 O7 C67 103.5(8) . . ?
C68 C67 O7 119.2(12) . . ?
C67 C68 C69 97.8(10) . . ?
C70 C69 C68 106.9(8) . . ?
O7 C70 C69 103.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.089

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 0.000 0.000 0.000 121 16 ' '
2 0.000 0.500 0.500 121 16 ' '
3 0.017 0.178 0.162 7 0 ' '
4 0.017 0.322 0.662 6 0 ' '
5 0.108 0.531 0.172 8 0 ' '
6 0.108 0.969 0.672 7 0 ' '
7 0.219 0.988 0.123 7 0 ' '
8 0.252 0.496 0.170 12 0 ' '
9 0.219 0.512 0.623 7 0 ' '
10 0.252 0.004 0.670 12 0 ' '
11 0.346 0.456 0.144 5 0 ' '
12 0.346 0.044 0.644 5 0 ' '
13 0.667 0.958 0.353 7 0 ' '
14 0.667 0.542 0.853 7 0 ' '
15 0.767 0.004 0.328 12 1 ' '
16 0.767 0.496 0.828 12 1 ' '
17 0.781 0.488 0.377 6 0 ' '
18 0.781 0.012 0.877 6 0 ' '
19 0.910 0.035 0.328 6 0 ' '
20 0.911 0.465 0.828 6 0 ' '
21 0.983 0.678 0.338 7 0 ' '
22 0.983 0.822 0.838 6 0 ' '
_database_code_depnum_ccdc_archive 'CCDC 978668'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpd4

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H51 Ce F15 N5 Si3'
_chemical_formula_weight         1171.30

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'
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'
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                   30.080(3)
_cell_length_b                   13.5848(12)
_cell_length_c                   26.176(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.338(5)
_cell_angle_gamma                90.00
_cell_volume                     10315.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05

_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4728
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.5257
_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            116592
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.63
_reflns_number_total             11621
_reflns_number_gt                8240
_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)+(0.1254P)²+240.9041P] 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         11621
_refine_ls_number_parameters     638
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.2147
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.017
_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 0.373626(13) 0.34924(3) 0.382727(14) 0.02047(14) Uani 1 1 d . . .
N1 N 0.3515(2) 0.2913(4) 0.4628(2) 0.0227(12) Uani 1 1 d . . .
N2 N 0.4447(2) 0.2635(5) 0.3890(2) 0.0269(13) Uani 1 1 d . . .
N3 N 0.3766(2) 0.5125(4) 0.3486(2) 0.0238(12) Uani 1 1 d . . .
Si1 Si 0.34405(7) 0.37881(15) 0.50831(7) 0.0240(4) Uani 1 1 d . . .
Si2 Si 0.49580(8) 0.28269(17) 0.37184(9) 0.0321(5) Uani 1 1 d . . .
Si3 Si 0.41370(8) 0.59670(15) 0.38689(8) 0.0291(5) Uani 1 1 d . . .
C1 C 0.3447(2) 0.1929(5) 0.4675(2) 0.0214(14) Uani 1 1 d . . .
C2 C 0.3366(2) 0.1287(5) 0.4233(3) 0.0231(14) Uani 1 1 d . . .
C3 C 0.3292(3) 0.0289(5) 0.4243(3) 0.0263(15) Uani 1 1 d . . .
C4 C 0.3312(3) -0.0184(6) 0.4722(3) 0.0313(17) Uani 1 1 d . . .
C5 C 0.3400(3) 0.0398(6) 0.5170(3) 0.0313(17) Uani 1 1 d . . .
C6 C 0.3467(3) 0.1393(5) 0.5145(3) 0.0254(15) Uani 1 1 d . . .
C7 C 0.3968(3) 0.4002(6) 0.5647(3) 0.0337(18) Uani 1 1 d . . .
H7a H 0.4016 0.3445 0.5881 0.050 Uiso 1 1 calc R . .
H7b H 0.3925 0.4582 0.5838 0.050 Uiso 1 1 calc R . .
H7c H 0.4232 0.4087 0.5510 0.050 Uiso 1 1 calc R . .
C8 C 0.2919(3) 0.3556(5) 0.5331(3) 0.0302(16) Uani 1 1 d . . .
H8a H 0.2659 0.3412 0.5036 0.045 Uiso 1 1 calc R . .
H8b H 0.2853 0.4130 0.5512 0.045 Uiso 1 1 calc R . .
H8c H 0.2976 0.3007 0.5570 0.045 Uiso 1 1 calc R . .
C9 C 0.3316(3) 0.4995(5) 0.4700(3) 0.0330(17) Uani 1 1 d . . .
H9a H 0.3473 0.5001 0.4425 0.049 Uiso 1 1 calc R . .
H9b H 0.3421 0.5536 0.4937 0.049 Uiso 1 1 calc R . .
H9c H 0.2990 0.5056 0.4546 0.049 Uiso 1 1 calc R . .
C10 C 0.4465(2) 0.1839(5) 0.4240(3) 0.0255(15) Uani 1 1 d . . .
C11 C 0.4378(3) 0.0868(6) 0.4069(3) 0.0357(18) Uani 1 1 d . . .
C12 C 0.4386(3) 0.0092(6) 0.4403(4) 0.039(2) Uani 1 1 d . . .
C13 C 0.4480(3) 0.0252(6) 0.4942(4) 0.040(2) Uani 1 1 d . . .
C14 C 0.4579(3) 0.1197(7) 0.5133(3) 0.039(2) Uani 1 1 d . . .
C15 C 0.4570(2) 0.1977(6) 0.4788(3) 0.0289(16) Uani 1 1 d . . .
C16 C 0.5145(3) 0.1695(7) 0.3410(4) 0.048(2) Uani 1 1 d . . .
H16a H 0.5234 0.1189 0.3673 0.072 Uiso 1 1 calc R . .
H16b H 0.5402 0.1857 0.3273 0.072 Uiso 1 1 calc R . .
H16c H 0.4894 0.1465 0.3126 0.072 Uiso 1 1 calc R . .
C17 C 0.5435(3) 0.3140(9) 0.4321(4) 0.052(3) Uani 1 1 d . . .
H17a H 0.5355 0.3724 0.4483 0.079 Uiso 1 1 calc R . .
H17b H 0.5715 0.3250 0.4219 0.079 Uiso 1 1 calc R . .
H17c H 0.5478 0.2605 0.4569 0.079 Uiso 1 1 calc R . .
C18 C 0.4881(3) 0.3863(7) 0.3237(4) 0.048(2) Uani 1 1 d . . .
H18a H 0.4757 0.3616 0.2885 0.071 Uiso 1 1 calc R . .
H18b H 0.5174 0.4168 0.3262 0.071 Uiso 1 1 calc R . .
H18c H 0.4673 0.4338 0.3317 0.071 Uiso 1 1 calc R . .
C19 C 0.3476(3) 0.5412(5) 0.2996(3) 0.0232(14) Uani 1 1 d . . .
C20 C 0.3623(3) 0.5441(5) 0.2532(3) 0.0267(15) Uani 1 1 d . . .
C21 C 0.3330(3) 0.5700(5) 0.2046(3) 0.0269(16) Uani 1 1 d . . .
C22 C 0.2878(3) 0.5909(5) 0.1998(3) 0.0286(16) Uani 1 1 d . . .
C23 C 0.2713(3) 0.5889(5) 0.2444(3) 0.0255(15) Uani 1 1 d . . .
C24 C 0.3015(3) 0.5657(5) 0.2929(3) 0.0251(15) Uani 1 1 d . . .
C25 C 0.4482(3) 0.5232(6) 0.4449(3) 0.0386(19) Uani 1 1 d . . .
H25a H 0.4285 0.5022 0.4663 0.058 Uiso 1 1 calc R . .
H25b H 0.4726 0.5633 0.4657 0.058 Uiso 1 1 calc R . .
H25c H 0.4612 0.4666 0.4322 0.058 Uiso 1 1 calc R . .
C26 C 0.4558(3) 0.6549(6) 0.3538(3) 0.0380(19) Uani 1 1 d . . .
H26a H 0.4778 0.6066 0.3497 0.057 Uiso 1 1 calc R . .
H26b H 0.4715 0.7081 0.3753 0.057 Uiso 1 1 calc R . .
H26c H 0.4394 0.6796 0.3197 0.057 Uiso 1 1 calc R . .
C27 C 0.3816(3) 0.6987(6) 0.4094(3) 0.040(2) Uani 1 1 d . . .
H27a H 0.3612 0.7297 0.3792 0.059 Uiso 1 1 calc R . .
H27b H 0.4031 0.7464 0.4288 0.059 Uiso 1 1 calc R . .
H27c H 0.3639 0.6724 0.4319 0.059 Uiso 1 1 calc R . .
N4 N 0.2828(2) 0.3437(4) 0.3397(2) 0.0205(12) Uani 1 1 d . . .
N5 N 0.3418(2) 0.3026(4) 0.2828(2) 0.0238(12) Uani 1 1 d . . .
C28 C 0.2533(2) 0.3556(5) 0.3692(3) 0.0230(14) Uani 1 1 d U . .
H28 H 0.2652 0.3549 0.4058 0.031 Uiso 1 1 calc R . .
C29 C 0.2064(3) 0.3690(5) 0.3498(3) 0.0265(15) Uani 1 1 d . . .
H29 H 0.1877 0.3755 0.3727 0.035 Uiso 1 1 calc R . .
C30 C 0.1876(2) 0.3725(5) 0.2948(3) 0.0225(14) Uani 1 1 d . . .
C31 C 0.2178(2) 0.3560(5) 0.2637(3) 0.0204(13) Uani 1 1 d . . .
H31 H 0.2065 0.3536 0.2270 0.027 Uiso 1 1 calc R . .
C32 C 0.2643(2) 0.3430(4) 0.2865(2) 0.0171(13) Uani 1 1 d . . .
C33 C 0.2980(2) 0.3204(5) 0.2549(3) 0.0203(14) Uani 1 1 d . . .
C34 C 0.2848(3) 0.3154(5) 0.2003(3) 0.0236(14) Uani 1 1 d . . .
H34 H 0.2545 0.3299 0.1823 0.031 Uiso 1 1 calc R . .
C35 C 0.3161(3) 0.2891(5) 0.1715(3) 0.0238(15) Uani 1 1 d . . .
C36 C 0.3605(3) 0.2695(5) 0.2010(3) 0.0270(15) Uani 1 1 d . . .
H36 H 0.3828 0.2516 0.1841 0.036 Uiso 1 1 calc R . .
C37 C 0.3719(3) 0.2764(5) 0.2560(3) 0.0277(16) Uani 1 1 d . . .
H37 H 0.4020 0.2622 0.2749 0.037 Uiso 1 1 calc R . .
C38 C 0.1360(3) 0.3921(6) 0.2716(3) 0.0255(15) Uani 1 1 d . . .
C39 C 0.1076(3) 0.3255(7) 0.2975(3) 0.041(2) Uani 1 1 d . . .
H39a H 0.1136 0.2579 0.2909 0.062 Uiso 1 1 calc R . .
H39b H 0.0754 0.3393 0.2830 0.062 Uiso 1 1 calc R . .
H39c H 0.1158 0.3373 0.3350 0.062 Uiso 1 1 calc R . .
C40 C 0.1271(3) 0.5007(7) 0.2823(4) 0.050(2) Uani 1 1 d . . .
H40a H 0.1361 0.5126 0.3198 0.074 Uiso 1 1 calc R . .
H40b H 0.0949 0.5150 0.2685 0.074 Uiso 1 1 calc R . .
H40c H 0.1448 0.5422 0.2654 0.074 Uiso 1 1 calc R . .
C41 C 0.1209(3) 0.3738(7) 0.2116(3) 0.038(2) Uani 1 1 d . . .
H41a H 0.1370 0.4182 0.1942 0.057 Uiso 1 1 calc R . .
H41b H 0.0883 0.3847 0.1988 0.057 Uiso 1 1 calc R . .
H41c H 0.1279 0.3072 0.2044 0.057 Uiso 1 1 calc R . .
C42 C 0.3010(3) 0.2843(5) 0.1108(3) 0.0268(15) Uani 1 1 d . . .
C43 C 0.2623(3) 0.2081(7) 0.0934(3) 0.042(2) Uani 1 1 d . . .
H43a H 0.2724 0.1461 0.1101 0.063 Uiso 1 1 calc R . .
H43b H 0.2548 0.2004 0.0557 0.063 Uiso 1 1 calc R . .
H43c H 0.2356 0.2302 0.1036 0.063 Uiso 1 1 calc R . .
C44 C 0.2842(3) 0.3869(6) 0.0898(3) 0.040(2) Uani 1 1 d . . .
H44a H 0.2606 0.4085 0.1057 0.061 Uiso 1 1 calc R . .
H44b H 0.2719 0.3839 0.0520 0.061 Uiso 1 1 calc R . .
H44c H 0.3095 0.4323 0.0983 0.061 Uiso 1 1 calc R . .
C45 C 0.3410(3) 0.2559(7) 0.0884(3) 0.043(2) Uani 1 1 d . . .
H45a H 0.3675 0.2949 0.1049 0.064 Uiso 1 1 calc R . .
H45b H 0.3326 0.2674 0.0509 0.064 Uiso 1 1 calc R . .
H45c H 0.3481 0.1875 0.0952 0.064 Uiso 1 1 calc R . .
F1 F 0.33752(14) 0.1684(3) 0.37591(14) 0.0239(9) Uani 1 1 d . . .
F2 F 0.32142(16) -0.0251(3) 0.37942(17) 0.0343(10) Uani 1 1 d . . .
F3 F 0.32510(19) -0.1155(3) 0.47397(19) 0.0422(12) Uani 1 1 d . . .
F4 F 0.34248(19) -0.0043(3) 0.56403(17) 0.0416(12) Uani 1 1 d . . .
F5 F 0.35809(17) 0.1879(3) 0.56133(15) 0.0330(10) Uani 1 1 d . . .
F6 F 0.42587(17) 0.0678(4) 0.35386(19) 0.0413(11) Uani 1 1 d . . .
F7 F 0.4285(2) -0.0820(4) 0.4214(2) 0.0566(15) Uani 1 1 d . . .
F8 F 0.44727(19) -0.0494(4) 0.5274(2) 0.0568(15) Uani 1 1 d . . .
F9 F 0.46655(19) 0.1381(4) 0.5658(2) 0.0507(14) Uani 1 1 d . . .
F10 F 0.46657(16) 0.2885(3) 0.49938(17) 0.0357(10) Uani 1 1 d . . .
F11 F 0.40592(15) 0.5214(3) 0.25493(17) 0.0345(10) Uani 1 1 d . . .
F12 F 0.34997(17) 0.5726(4) 0.16167(17) 0.0400(11) Uani 1 1 d . . .
F13 F 0.25946(17) 0.6148(4) 0.15202(17) 0.0376(11) Uani 1 1 d . . .
F14 F 0.22670(16) 0.6081(3) 0.23985(19) 0.0362(10) Uani 1 1 d . . .
F15 F 0.28352(16) 0.5656(3) 0.33521(16) 0.0337(10) 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 N3 2.402(6) . ?
Ce1 N2 2.401(6) . ?
Ce1 N1 2.489(6) . ?
Ce1 N5 2.613(6) . ?
Ce1 N4 2.666(6) . ?
Ce1 F1 2.673(4) . ?
N1 C1 1.362(9) . ?
N1 Si1 1.739(6) . ?
N2 C10 1.409(9) . ?
N2 Si2 1.732(7) . ?
N3 C19 1.404(9) . ?
N3 Si3 1.721(6) . ?
Si1 C8 1.877(8) . ?
Si1 C7 1.882(8) . ?
Si1 C9 1.907(8) . ?
Si2 C18 1.861(10) . ?
Si2 C17 1.878(9) . ?
Si2 C16 1.890(9) . ?
Si3 C27 1.873(9) . ?
Si3 C26 1.885(8) . ?
Si3 C25 1.883(8) . ?
C1 C2 1.419(9) . ?
C1 C6 1.418(9) . ?
C2 F1 1.359(7) . ?
C2 C3 1.376(10) . ?
C3 F2 1.352(8) . ?
C3 C4 1.394(10) . ?
C4 F3 1.334(9) . ?
C4 C5 1.381(11) . ?
C5 F4 1.355(8) . ?
C5 C6 1.370(11) . ?
C6 F5 1.353(8) . ?
C10 C15 1.396(11) . ?
C10 C11 1.396(11) . ?
C11 F6 1.364(10) . ?
C11 C12 1.367(12) . ?
C12 F7 1.338(10) . ?
C12 C13 1.380(13) . ?
C13 F8 1.340(9) . ?
C13 C14 1.381(14) . ?
C14 F9 1.351(10) . ?
C14 C15 1.389(11) . ?
C15 F10 1.346(9) . ?
C19 C20 1.400(10) . ?
C19 C24 1.389(11) . ?
C20 F11 1.336(9) . ?
C20 C21 1.387(10) . ?
C21 F12 1.351(8) . ?
C21 C22 1.364(11) . ?
C22 F13 1.353(8) . ?
C22 C23 1.384(10) . ?
C23 F14 1.341(9) . ?
C23 C24 1.387(10) . ?
C24 F15 1.356(8) . ?
N4 C28 1.333(9) . ?
N4 C32 1.357(8) . ?
N5 C37 1.333(9) . ?
N5 C33 1.349(9) . ?
C28 C29 1.378(10) . ?
C29 C30 1.401(9) . ?
C30 C31 1.390(9) . ?
C30 C38 1.532(10) . ?
C31 C32 1.379(10) . ?
C32 C33 1.500(9) . ?
C33 C34 1.378(9) . ?
C34 C35 1.401(10) . ?
C35 C36 1.379(11) . ?
C35 C42 1.533(9) . ?
C36 C37 1.390(10) . ?
C38 C39 1.523(10) . ?
C38 C41 1.533(10) . ?
C38 C40 1.539(12) . ?
C42 C45 1.522(11) . ?
C42 C44 1.535(11) . ?
C42 C43 1.533(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ce1 N2 110.7(2) . . ?
N3 Ce1 N1 130.5(2) . . ?
N2 Ce1 N1 102.76(19) . . ?
N3 Ce1 N5 83.80(18) . . ?
N2 Ce1 N5 91.97(19) . . ?
N1 Ce1 N5 131.06(18) . . ?
N3 Ce1 N4 90.24(19) . . ?
N2 Ce1 N4 144.01(19) . . ?
N1 Ce1 N4 82.77(18) . . ?
N5 Ce1 N4 60.49(17) . . ?
N3 Ce1 F1 151.49(16) . . ?
N2 Ce1 F1 84.09(17) . . ?
N1 Ce1 F1 64.60(15) . . ?
N5 Ce1 F1 71.06(15) . . ?
N4 Ce1 F1 66.00(15) . . ?
C1 N1 Si1 124.0(5) . . ?
C1 N1 Ce1 117.8(4) . . ?
Si1 N1 Ce1 118.2(3) . . ?
C10 N2 Si2 113.6(5) . . ?
C10 N2 Ce1 107.3(4) . . ?
Si2 N2 Ce1 138.1(3) . . ?
C19 N3 Si3 119.9(5) . . ?
C19 N3 Ce1 121.4(4) . . ?
Si3 N3 Ce1 118.7(3) . . ?
N1 Si1 C8 113.1(3) . . ?
N1 Si1 C7 114.1(3) . . ?
C8 Si1 C7 111.3(4) . . ?
N1 Si1 C9 105.7(3) . . ?
C8 Si1 C9 105.0(4) . . ?
C7 Si1 C9 106.7(4) . . ?
N2 Si2 C18 109.3(4) . . ?
N2 Si2 C17 110.5(4) . . ?
C18 Si2 C17 109.1(5) . . ?
N2 Si2 C16 111.9(4) . . ?
C18 Si2 C16 108.8(5) . . ?
C17 Si2 C16 107.2(5) . . ?
N3 Si3 C27 111.5(4) . . ?
N3 Si3 C26 114.9(3) . . ?
C27 Si3 C26 107.4(4) . . ?
N3 Si3 C25 104.5(3) . . ?
C27 Si3 C25 111.1(4) . . ?
C26 Si3 C25 107.3(4) . . ?
N1 C1 C2 121.8(6) . . ?
N1 C1 C6 127.6(6) . . ?
C2 C1 C6 110.6(6) . . ?
F1 C2 C3 116.9(6) . . ?
F1 C2 C1 117.4(6) . . ?
C3 C2 C1 125.7(6) . . ?
F2 C3 C2 120.5(6) . . ?
F2 C3 C4 119.2(7) . . ?
C2 C3 C4 120.2(6) . . ?
F3 C4 C5 122.2(7) . . ?
F3 C4 C3 120.9(7) . . ?
C5 C4 C3 116.9(7) . . ?
F4 C5 C6 120.4(6) . . ?
F4 C5 C4 118.1(7) . . ?
C6 C5 C4 121.5(6) . . ?
F5 C6 C5 116.4(6) . . ?
F5 C6 C1 118.5(6) . . ?
C5 C6 C1 125.0(6) . . ?
C15 C10 C11 115.4(7) . . ?
C15 C10 N2 121.6(7) . . ?
C11 C10 N2 122.9(7) . . ?
F6 C11 C12 117.5(8) . . ?
F6 C11 C10 118.8(7) . . ?
C12 C11 C10 123.6(8) . . ?
F7 C12 C11 120.8(9) . . ?
F7 C12 C13 119.4(8) . . ?
C11 C12 C13 119.8(8) . . ?
F8 C13 C12 120.6(8) . . ?
F8 C13 C14 120.5(8) . . ?
C12 C13 C14 118.9(7) . . ?
F9 C14 C13 120.3(7) . . ?
F9 C14 C15 119.1(9) . . ?
C13 C14 C15 120.5(8) . . ?
F10 C15 C14 118.2(7) . . ?
F10 C15 C10 120.0(7) . . ?
C14 C15 C10 121.7(8) . . ?
C20 C19 N3 122.5(7) . . ?
C20 C19 C24 114.7(6) . . ?
N3 C19 C24 122.8(6) . . ?
F11 C20 C21 118.0(6) . . ?
F11 C20 C19 119.8(6) . . ?
C21 C20 C19 122.1(7) . . ?
F12 C21 C22 120.3(6) . . ?
F12 C21 C20 118.7(7) . . ?
C22 C21 C20 121.0(7) . . ?
F13 C22 C21 120.3(6) . . ?
F13 C22 C23 120.4(7) . . ?
C21 C22 C23 119.3(7) . . ?
F14 C23 C24 121.5(7) . . ?
F14 C23 C22 119.6(7) . . ?
C24 C23 C22 118.9(7) . . ?
F15 C24 C23 116.2(7) . . ?
F15 C24 C19 119.8(6) . . ?
C23 C24 C19 124.0(6) . . ?
C28 N4 C32 116.2(6) . . ?
C28 N4 Ce1 121.2(4) . . ?
C32 N4 Ce1 122.0(4) . . ?
C37 N5 C33 117.6(6) . . ?
C37 N5 Ce1 118.2(5) . . ?
C33 N5 Ce1 123.1(4) . . ?
N4 C28 C29 125.1(7) . . ?
C28 C29 C30 118.7(7) . . ?
C31 C30 C29 116.5(7) . . ?
C31 C30 C38 123.1(6) . . ?
C29 C30 C38 120.4(6) . . ?
C32 C31 C30 120.9(6) . . ?
N4 C32 C31 122.5(6) . . ?
N4 C32 C33 114.5(6) . . ?
C31 C32 C33 122.9(6) . . ?
N5 C33 C34 121.8(6) . . ?
N5 C33 C32 116.2(6) . . ?
C34 C33 C32 122.0(6) . . ?
C33 C34 C35 121.3(7) . . ?
C36 C35 C34 115.9(6) . . ?
C36 C35 C42 123.4(6) . . ?
C34 C35 C42 120.7(7) . . ?
C35 C36 C37 120.3(7) . . ?
N5 C37 C36 123.2(7) . . ?
C30 C38 C39 110.4(6) . . ?
C30 C38 C41 111.9(6) . . ?
C39 C38 C41 108.1(7) . . ?
C30 C38 C40 107.5(6) . . ?
C39 C38 C40 110.0(7) . . ?
C41 C38 C40 108.9(7) . . ?
C45 C42 C44 108.1(7) . . ?
C45 C42 C35 111.2(6) . . ?
C44 C42 C35 108.2(6) . . ?
C45 C42 C43 109.3(7) . . ?
C44 C42 C43 110.7(7) . . ?
C35 C42 C43 109.3(6) . . ?
C2 F1 Ce1 114.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         6.089
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.228

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 0.810 0.250 147 12 ' '
2 1.000 0.310 0.250 147 12 ' '
3 0.500 0.190 0.750 147 12 ' '
4 1.000 0.690 0.750 147 12 ' '
_database_code_depnum_ccdc_archive 'CCDC 978669'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpd5

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H19 F5 K N O Si'
_chemical_formula_weight         367.48

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c     '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   9.7741(6)
_cell_length_b                   22.3380(12)
_cell_length_c                   8.2804(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.812(3)
_cell_angle_gamma                90.00
_cell_volume                     1721.23(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10

_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.5595
_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            44610
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4716
_reflns_number_gt                4424
_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)+(0.0761P)²+4.1788P] 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         4716
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
The crystal grew as a non-merohedral twin; thus, the ratio of unique to 
expected reflections is larger than usual.
;

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
K1 K 0.34087(5) 0.46049(2) 0.31578(6) 0.01739(14) Uani 1 1 d . . .
Si1 Si 0.62587(6) 0.36927(3) 0.62692(8) 0.01691(16) Uani 1 1 d . . .
F1 F 0.56363(13) 0.49787(7) 0.20657(18) 0.0201(3) Uani 1 1 d . . .
F2 F 0.75773(15) 0.52855(7) 0.05403(18) 0.0235(3) Uani 1 1 d . . .
F3 F 1.03856(14) 0.48966(8) 0.17871(19) 0.0245(3) Uani 1 1 d . . .
F4 F 1.11374(13) 0.41845(7) 0.45727(18) 0.0239(3) Uani 1 1 d . . .
F5 F 0.92611(14) 0.38902(7) 0.61924(18) 0.0236(3) Uani 1 1 d . . .
O1 O 0.24295(18) 0.35677(8) 0.1421(2) 0.0239(4) Uani 1 1 d . . .
N1 N 0.62873(19) 0.42758(9) 0.4943(2) 0.0155(4) Uani 1 1 d . . .
C1 C 0.7305(2) 0.44012(10) 0.4208(3) 0.0143(4) Uani 1 1 d . . .
C2 C 0.7005(2) 0.47700(11) 0.2739(3) 0.0158(4) Uani 1 1 d . . .
C3 C 0.7980(2) 0.49334(11) 0.1931(3) 0.0169(4) Uani 1 1 d . . .
C4 C 0.9391(2) 0.47362(11) 0.2535(3) 0.0179(5) Uani 1 1 d . . .
C5 C 0.9757(2) 0.43738(11) 0.3946(3) 0.0170(4) Uani 1 1 d . . .
C6 C 0.8770(2) 0.42154(11) 0.4757(3) 0.0168(4) Uani 1 1 d . . .
C7 C 0.7276(3) 0.38508(14) 0.8550(3) 0.0274(6) Uani 1 1 d . . .
H7A H 0.8216 0.3999 0.8627 0.041 Uiso 1 1 calc R . .
H7B H 0.7365 0.3489 0.9199 0.041 Uiso 1 1 calc R . .
H7C H 0.6769 0.4145 0.8989 0.041 Uiso 1 1 calc R . .
C8 C 0.6854(3) 0.29597(12) 0.5604(4) 0.0299(6) Uani 1 1 d . . .
H8A H 0.6163 0.2827 0.4571 0.045 Uiso 1 1 calc R . .
H8B H 0.6932 0.2667 0.6477 0.045 Uiso 1 1 calc R . .
H8C H 0.7772 0.3010 0.5423 0.045 Uiso 1 1 calc R . .
C9 C 0.4336(2) 0.35778(12) 0.6196(3) 0.0217(5) Uani 1 1 d . . .
H9A H 0.3953 0.3947 0.6466 0.033 Uiso 1 1 calc R . .
H9B H 0.4290 0.3277 0.7005 0.033 Uiso 1 1 calc R . .
H9C H 0.3784 0.3451 0.5078 0.033 Uiso 1 1 calc R . .
C10 C 0.0973(3) 0.33695(14) 0.0996(4) 0.0317(6) Uani 1 1 d . . .
H10A H 0.0630 0.3275 -0.0204 0.042 Uiso 1 1 calc R . .
H10B H 0.0385 0.3692 0.1203 0.042 Uiso 1 1 calc R . .
C11 C 0.0798(4) 0.28284(19) 0.1996(6) 0.0571(11) Uani 1 1 d . . .
H11A H 0.1294 0.2495 0.1704 0.086 Uiso 1 1 calc R . .
H11B H -0.0205 0.2734 0.1736 0.086 Uiso 1 1 calc R . .
H11C H 0.1191 0.2911 0.3186 0.086 Uiso 1 1 calc R . .
C12 C 0.3285(3) 0.32117(15) 0.0680(5) 0.0454(8) Uani 1 1 d . . .
H12A H 0.2791 0.3157 -0.0519 0.060 Uiso 1 1 calc R . .
H12B H 0.3440 0.2820 0.1214 0.060 Uiso 1 1 calc R . .
C13 C 0.4695(3) 0.35136(14) 0.0913(4) 0.0307(6) Uani 1 1 d . . .
H13A H 0.4539 0.3891 0.0330 0.046 Uiso 1 1 calc R . .
H13B H 0.5289 0.3265 0.0458 0.046 Uiso 1 1 calc R . .
H13C H 0.5164 0.3579 0.2099 0.046 Uiso 1 1 calc R . .


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
K1 F1 2.7313(14) . ?
K1 O1 2.7403(19) . ?
K1 N1 2.8455(18) . ?
K1 F3 2.8969(14) 1_455 ?
K1 N1 2.920(2) 3_666 ?
K1 F2 2.9258(15) 3_665 ?
K1 F4 2.9622(15) 1_455 ?
Si1 N1 1.709(2) . ?
Si1 C8 1.876(3) . ?
Si1 C9 1.879(2) . ?
Si1 C7 1.879(3) . ?
F1 C2 1.364(2) . ?
F2 C3 1.350(3) . ?
F2 K1 2.9258(15) 3_665 ?
F3 C4 1.351(2) . ?
F3 K1 2.8969(14) 1_655 ?
F4 C5 1.356(2) . ?
F4 K1 2.9622(15) 1_655 ?
F5 C6 1.350(3) . ?
O1 C12 1.422(4) . ?
O1 C10 1.428(3) . ?
N1 C1 1.345(3) . ?
N1 K1 2.920(2) 3_666 ?
C1 C2 1.423(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.371(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.380(3) . ?
C10 C11 1.504(5) . ?
C12 C13 1.493(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 K1 O1 105.70(5) . . ?
F1 K1 N1 59.29(5) . . ?
O1 K1 N1 100.68(6) . . ?
F1 K1 F3 128.49(4) . 1_455 ?
O1 K1 F3 80.44(5) . 1_455 ?
N1 K1 F3 171.72(5) . 1_455 ?
F1 K1 N1 87.50(5) . 3_666 ?
O1 K1 N1 165.50(6) . 3_666 ?
N1 K1 N1 91.14(6) . 3_666 ?
F3 K1 N1 86.67(5) 1_455 3_666 ?
F1 K1 F2 70.65(4) . 3_665 ?
O1 K1 F2 64.61(5) . 3_665 ?
N1 K1 F2 121.47(5) . 3_665 ?
F3 K1 F2 66.49(4) 1_455 3_665 ?
N1 K1 F2 116.02(5) 3_666 3_665 ?
F1 K1 F4 176.08(4) . 1_455 ?
O1 K1 F4 75.86(5) . 1_455 ?
N1 K1 F4 117.01(5) . 1_455 ?
F3 K1 F4 55.13(4) 1_455 1_455 ?
N1 K1 F4 91.35(5) 3_666 1_455 ?
F2 K1 F4 113.19(4) 3_665 1_455 ?
N1 Si1 C8 114.13(12) . . ?
N1 Si1 C9 107.22(10) . . ?
C8 Si1 C9 105.56(12) . . ?
N1 Si1 C7 113.25(11) . . ?
C8 Si1 C7 110.04(13) . . ?
C9 Si1 C7 105.96(11) . . ?
C2 F1 K1 122.76(13) . . ?
C3 F2 K1 149.13(14) . 3_665 ?
C4 F3 K1 123.47(13) . 1_655 ?
C5 F4 K1 121.86(13) . 1_655 ?
C12 O1 C10 113.2(2) . . ?
C12 O1 K1 122.84(16) . . ?
C10 O1 K1 123.59(16) . . ?
C1 N1 Si1 127.53(16) . . ?
C1 N1 K1 117.50(13) . . ?
Si1 N1 K1 108.82(8) . . ?
C1 N1 K1 95.62(14) . 3_666 ?
Si1 N1 K1 108.99(9) . 3_666 ?
K1 N1 K1 88.86(6) . 3_666 ?
N1 C1 C2 121.30(19) . . ?
N1 C1 C6 127.2(2) . . ?
C2 C1 C6 111.45(19) . . ?
F1 C2 C3 116.76(19) . . ?
F1 C2 C1 117.87(19) . . ?
C3 C2 C1 125.37(19) . . ?
F2 C3 C2 120.46(19) . . ?
F2 C3 C4 119.4(2) . . ?
C2 C3 C4 120.2(2) . . ?
F3 C4 C5 120.57(19) . . ?
F3 C4 C3 121.7(2) . . ?
C5 C4 C3 117.7(2) . . ?
F4 C5 C4 118.58(19) . . ?
F4 C5 C6 119.7(2) . . ?
C4 C5 C6 121.67(19) . . ?
F5 C6 C5 116.94(19) . . ?
F5 C6 C1 119.3(2) . . ?
C5 C6 C1 123.7(2) . . ?
O1 C10 C11 112.7(2) . . ?
O1 C12 C13 109.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.148
_database_code_depnum_ccdc_archive 'CCDC 978670'
