# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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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_shelx
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H120 Ce2 Cl N2 O41 S8 V12'
_chemical_formula_weight         2564.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   18.593(4)
_cell_length_b                   23.844(5)
_cell_length_c                   20.988(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.24(3)
_cell_angle_gamma                90
_cell_volume                     9266(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             5148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.397
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   SADABS


_exptl_special_details           SADABS


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74694
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9600
_reflns_number_gt                8156
_reflns_threshold_expression     'I > 2\s(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+35.8089P]
 where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9600
_refine_ls_number_parameters     534
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.46695(2) 0.17682(2) 0.09968(2) 0.01448(5) Uani 1 1 d . U . . .
V1 V 0.46182(3) 0.04992(2) 0.18215(2) 0.01136(10) Uani 1 1 d . U . . .
V2 V 0.52365(3) 0.31487(2) 0.17632(2) 0.01278(11) Uani 1 1 d . U . . .
V3 V 0.63810(3) 0.22718(2) 0.16633(2) 0.01314(11) Uani 1 1 d . U . . .
V4 V 0.31911(3) 0.14249(2) 0.19426(2) 0.01171(11) Uani 1 1 d . U . . .
V5 V 0.64599(2) 0.26454(2) 0.30527(2) 0.01061(10) Uani 1 1 d . U . . .
V6 V 0.61430(3) 0.08296(2) 0.16990(2) 0.01167(10) Uani 1 1 d . U . . .
Cl1 Cl 0.5000 0.17984(4) 0.2500 0.0151(2) Uani 1 2 d S TU P . .
S1 S 0.33975(4) 0.26114(3) 0.00392(4) 0.01957(17) Uani 1 1 d D U . . .
S2 S 0.53604(5) 0.21723(4) -0.04983(4) 0.02434(18) Uani 1 1 d D U . . .
S3 S 0.36690(5) 0.08513(4) -0.03044(4) 0.02202(17) Uani 1 1 d D U . . .
S4 S 0.91252(9) 0.15778(8) 0.21384(7) 0.0650(4) Uani 0.9 1 d D U P A 2
S5 S 0.8784(7) 0.2027(6) 0.1794(8) 0.119(5) Uani 0.1 1 d D U P A 1
O1 O 0.68282(10) 0.20693(8) 0.24893(9) 0.0127(4) Uani 1 1 d . U . . .
O2 O 0.44190(10) 0.04426(8) 0.27054(9) 0.0122(4) Uani 1 1 d . U . . .
O3 O 0.65448(11) 0.03855(9) 0.12775(10) 0.0178(5) Uani 1 1 d . U . . .
O4 O 0.24083(11) 0.13141(9) 0.15775(11) 0.0193(5) Uani 1 1 d . U . . .
O5 O 0.31890(10) 0.09757(8) 0.26366(10) 0.0136(4) Uani 1 1 d . U . . .
O6 O 0.38772(11) 0.09596(9) 0.16051(10) 0.0160(4) Uani 1 1 d . U . . .
O7 O 0.44115(12) -0.01038(9) 0.15143(10) 0.0188(5) Uani 1 1 d . U . . .
O8 O 0.53779(11) 0.36718(9) 0.13129(10) 0.0190(5) Uani 1 1 d . U . . .
O9 O 0.70096(12) 0.25108(9) 0.12656(10) 0.0211(5) Uani 1 1 d . U . . .
O10 O 0.64472(11) 0.20196(9) 0.35677(9) 0.0149(4) Uani 1 1 d . U . . .
O11 O 0.5000 0.34666(12) 0.2500 0.0140(6) Uani 1 2 d S TU P . .
O12 O 0.61422(11) 0.29206(8) 0.22203(9) 0.0130(4) Uani 1 1 d . U . . .
O13 O 0.41873(11) 0.25323(9) 0.02720(10) 0.0178(5) Uani 1 1 d D U . . .
O14 O 0.71502(11) 0.30172(9) 0.32997(10) 0.0187(5) Uani 1 1 d . U . . .
O15 O 0.51720(11) 0.08490(9) 0.12576(10) 0.0176(5) Uani 1 1 d . U . . .
O16 O 0.53818(12) 0.17587(10) 0.00563(10) 0.0218(5) Uani 1 1 d D U . . .
O17 O 0.62273(13) 0.15700(9) 0.14139(10) 0.0212(5) Uani 1 1 d . U . . .
O18 O 0.38101(12) 0.13422(9) 0.01483(10) 0.0212(5) Uani 1 1 d D U . . .
O19 O 0.54985(11) 0.25168(9) 0.12749(10) 0.0170(4) Uani 1 1 d . U . . .
O20 O 0.57188(12) 0.29495(10) 0.34037(10) 0.0218(5) Uani 1 1 d . U . . .
O21 O 0.9533(2) 0.18863(16) 0.17008(15) 0.0602(9) Uani 1 1 d D U . . .
N1 N 0.71256(14) 0.44795(11) 0.19960(13) 0.0210(6) Uani 1 1 d D U . . .
C1 C 0.70300(18) 0.40477(14) 0.14615(16) 0.0236(7) Uani 1 1 d D U . . .
H1A H 0.7203 0.3681 0.1635 0.028 Uiso 1 1 calc R U . . .
H1B H 0.6507 0.4009 0.1330 0.028 Uiso 1 1 calc R U . . .
C2 C 0.6171(2) 0.44562(17) 0.35671(18) 0.0328(8) Uani 1 1 d D U . . .
H2A H 0.6158 0.4043 0.3605 0.039 Uiso 1 1 calc R U . . .
H2B H 0.5694 0.4583 0.3372 0.039 Uiso 1 1 calc R U . . .
C3 C 0.66593(18) 0.42884(14) 0.25149(16) 0.0240(7) Uani 1 1 d D U . . .
H3A H 0.6146 0.4308 0.2342 0.029 Uiso 1 1 calc R U . . .
H3B H 0.6771 0.3890 0.2615 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7415(2) 0.41732(15) 0.08691(17) 0.0286(8) Uani 1 1 d D U . . .
H4A H 0.7944 0.4178 0.0982 0.034 Uiso 1 1 calc R U . . .
H4B H 0.7268 0.4547 0.0698 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9015(2) 0.41048(15) 0.28329(19) 0.0321(8) Uani 1 1 d D U . . .
H5A H 0.9310 0.4260 0.2505 0.039 Uiso 1 1 calc R U . . .
H5B H 0.8990 0.4392 0.3171 0.039 Uiso 1 1 calc R U . . .
C6 C 0.79165(17) 0.45273(14) 0.22581(17) 0.0235(7) Uani 1 1 d D U . . .
H6A H 0.8199 0.4661 0.1911 0.028 Uiso 1 1 calc R U . . .
H6B H 0.7956 0.4815 0.2600 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7223(2) 0.37238(16) 0.03619(17) 0.0313(8) Uani 1 1 d D U . . .
H7A H 0.7314 0.3349 0.0555 0.038 Uiso 1 1 calc R U . . .
H7B H 0.6701 0.3749 0.0219 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6313(3) 0.47126(19) 0.4232(2) 0.0442(10) Uani 1 1 d D U . . .
H8A H 0.6332 0.5122 0.4196 0.066 Uiso 1 1 calc R U . . .
H8B H 0.6776 0.4574 0.4435 0.066 Uiso 1 1 calc R U . . .
H8C H 0.5924 0.4606 0.4493 0.066 Uiso 1 1 calc R U . . .
C9 C 0.82553(18) 0.39862(14) 0.25273(18) 0.0275(8) Uani 1 1 d D U . . .
H9A H 0.8276 0.3707 0.2180 0.033 Uiso 1 1 calc R U . . .
H9B H 0.7957 0.3828 0.2851 0.033 Uiso 1 1 calc R U . . .
C10 C 0.61129(19) 0.51078(16) 0.1458(2) 0.0377(10) Uani 1 1 d D U . . .
H10A H 0.6004 0.4791 0.1160 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5784 0.5081 0.1803 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6750(2) 0.46213(16) 0.31329(17) 0.0316(8) Uani 1 1 d D U . . .
H11A H 0.6713 0.5027 0.3036 0.038 Uiso 1 1 calc R U . . .
H11B H 0.7234 0.4549 0.3354 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7657(3) 0.37834(19) -0.0219(2) 0.0474(11) Uani 1 1 d D U . . .
H12A H 0.7561 0.3461 -0.0503 0.071 Uiso 1 1 calc R U . . .
H12B H 0.8173 0.3799 -0.0076 0.071 Uiso 1 1 calc R U . . .
H12C H 0.7514 0.4129 -0.0449 0.071 Uiso 1 1 calc R U . . .
C13 C 0.68932(17) 0.50618(14) 0.17496(17) 0.0244(7) Uani 1 1 d D U . . .
H13A H 0.6965 0.5331 0.2109 0.029 Uiso 1 1 calc R U . . .
H13B H 0.7216 0.5177 0.1423 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9382(2) 0.35817(17) 0.3124(2) 0.0452(11) Uani 1 1 d D U . . .
H14A H 0.9405 0.3295 0.2791 0.068 Uiso 1 1 calc R U . . .
H14B H 0.9106 0.3438 0.3464 0.068 Uiso 1 1 calc R U . . .
H14C H 0.9873 0.3676 0.3302 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5214(2) 0.5713(2) 0.0793(3) 0.0530(13) Uani 1 1 d D U . . .
H15A H 0.5097 0.5394 0.0508 0.079 Uiso 1 1 calc R U . . .
H15B H 0.5176 0.6062 0.0545 0.079 Uiso 1 1 calc R U . . .
H15C H 0.4876 0.5724 0.1124 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5978(2) 0.56504(18) 0.1104(2) 0.0481(12) Uani 1 1 d D U . . .
H16A H 0.6318 0.5679 0.0769 0.058 Uiso 1 1 calc R U . . .
H16B H 0.6081 0.5965 0.1406 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3215(2) 0.33368(14) 0.01620(19) 0.0314(8) Uani 1 1 d D U . . .
H17A H 0.3195 0.3408 0.0620 0.047 Uiso 1 1 calc R U . . .
H17B H 0.2751 0.3436 -0.0069 0.047 Uiso 1 1 calc R U . . .
H17C H 0.3599 0.3565 0.0002 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3376(2) 0.26242(18) -0.08089(16) 0.0354(9) Uani 1 1 d D U . . .
H18A H 0.3736 0.2891 -0.0937 0.053 Uiso 1 1 calc R U . . .
H18B H 0.2895 0.2739 -0.0992 0.053 Uiso 1 1 calc R U . . .
H18C H 0.3484 0.2249 -0.0965 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5773(2) 0.28009(17) -0.01743(18) 0.0369(9) Uani 1 1 d D U . . .
H19A H 0.5450 0.2983 0.0106 0.055 Uiso 1 1 calc R U . . .
H19B H 0.5865 0.3056 -0.0524 0.055 Uiso 1 1 calc R U . . .
H19C H 0.6231 0.2708 0.0073 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3316(3) 0.03101(18) 0.01564(19) 0.0446(11) Uani 1 1 d D U . . .
H20A H 0.3663 0.0221 0.0522 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3228 -0.0025 -0.0110 0.067 Uiso 1 1 calc R U . . .
H20C H 0.2861 0.0435 0.0311 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6075(2) 0.1949(2) -0.0955(2) 0.0428(10) Uani 1 1 d D U . . .
H21A H 0.6538 0.1980 -0.0694 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6084 0.2186 -0.1336 0.064 Uiso 1 1 calc R U . . .
H21C H 0.5995 0.1558 -0.1087 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4529(2) 0.05471(18) -0.0394(2) 0.0435(11) Uani 1 1 d D U . . .
H22A H 0.4818 0.0807 -0.0627 0.065 Uiso 1 1 calc R U . . .
H22B H 0.4464 0.0195 -0.0633 0.065 Uiso 1 1 calc R U . . .
H22C H 0.4777 0.0471 0.0029 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8751(3) 0.2103(2) 0.2607(3) 0.0649(16) Uani 1 1 d D U . . .
H23D H 0.9141 0.2322 0.2832 0.097 Uiso 0.9 1 calc R U P A 2
H23E H 0.8463 0.1925 0.2920 0.097 Uiso 0.9 1 calc R U P A 2
H23F H 0.8442 0.2351 0.2329 0.097 Uiso 0.9 1 calc R U P A 2
H23A H 0.8927 0.1759 0.2825 0.097 Uiso 0.1 1 calc R U P A 1
H23B H 0.8252 0.2173 0.2700 0.097 Uiso 0.1 1 calc R U P A 1
H23C H 0.9056 0.2419 0.2760 0.097 Uiso 0.1 1 calc R U P A 1
C24 C 0.8343(3) 0.1375(3) 0.1723(3) 0.092(2) Uani 1 1 d D U . . .
H24D H 0.8075 0.1706 0.1560 0.138 Uiso 0.9 1 calc R U P A 2
H24E H 0.8051 0.1163 0.2005 0.138 Uiso 0.9 1 calc R U P A 2
H24F H 0.8453 0.1137 0.1363 0.138 Uiso 0.9 1 calc R U P A 2
H24A H 0.8351 0.1235 0.1284 0.138 Uiso 0.1 1 calc R U P A 1
H24B H 0.7842 0.1418 0.1823 0.138 Uiso 0.1 1 calc R U P A 1
H24C H 0.8592 0.1107 0.2021 0.138 Uiso 0.1 1 calc R U P A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.01477(9) 0.01790(10) 0.01038(9) 0.00169(7) -0.00095(6) -0.00327(7)
V1 0.0120(2) 0.0111(2) 0.0107(2) -0.00114(19) -0.00018(18) 0.00034(18)
V2 0.0127(2) 0.0109(2) 0.0142(2) 0.00250(19) -0.00188(19) -0.00225(19)
V3 0.0185(3) 0.0095(2) 0.0115(2) 0.00105(19) 0.00160(19) -0.00086(19)
V4 0.0121(2) 0.0096(2) 0.0129(2) -0.00050(19) -0.00167(18) -0.00039(18)
V5 0.0101(2) 0.0093(2) 0.0120(2) -0.00064(18) -0.00163(18) 0.00002(18)
V6 0.0128(2) 0.0111(2) 0.0112(2) -0.00052(19) 0.00162(18) 0.00057(19)
Cl1 0.0171(5) 0.0147(5) 0.0130(5) 0.000 -0.0008(4) 0.000
S1 0.0183(4) 0.0165(4) 0.0231(4) 0.0021(3) -0.0026(3) 0.0012(3)
S2 0.0242(4) 0.0320(5) 0.0171(4) 0.0008(3) 0.0029(3) -0.0026(4)
S3 0.0285(4) 0.0198(4) 0.0165(4) -0.0019(3) -0.0046(3) -0.0045(3)
S4 0.0618(9) 0.0841(12) 0.0501(8) -0.0038(8) 0.0115(7) -0.0094(8)
S5 0.107(9) 0.126(12) 0.125(9) -0.024(12) 0.016(11) -0.012(10)
O1 0.0136(10) 0.0111(10) 0.0135(10) -0.0007(8) 0.0021(8) 0.0002(8)
O2 0.0131(10) 0.0115(10) 0.0120(10) -0.0001(8) 0.0004(8) -0.0018(8)
O3 0.0197(11) 0.0173(11) 0.0168(11) -0.0035(9) 0.0035(9) 0.0019(9)
O4 0.0159(10) 0.0173(11) 0.0232(12) 0.0008(9) -0.0060(9) -0.0009(9)
O5 0.0130(10) 0.0111(10) 0.0165(10) -0.0007(8) 0.0010(8) -0.0007(8)
O6 0.0172(10) 0.0171(11) 0.0132(10) -0.0030(8) -0.0014(8) 0.0055(8)
O7 0.0212(11) 0.0151(11) 0.0196(11) -0.0046(9) -0.0005(9) 0.0010(9)
O8 0.0171(11) 0.0157(11) 0.0238(12) 0.0074(9) -0.0001(9) -0.0022(9)
O9 0.0272(12) 0.0165(12) 0.0210(12) 0.0051(9) 0.0098(9) 0.0000(9)
O10 0.0198(11) 0.0126(10) 0.0125(10) 0.0001(8) 0.0031(8) 0.0013(8)
O11 0.0133(14) 0.0103(14) 0.0178(15) 0.000 -0.0024(11) 0.000
O12 0.0151(10) 0.0106(10) 0.0127(10) 0.0007(8) -0.0014(8) -0.0008(8)
O13 0.0173(11) 0.0197(11) 0.0158(11) 0.0015(9) -0.0020(8) -0.0017(9)
O14 0.0175(11) 0.0176(11) 0.0197(11) 0.0007(9) -0.0047(9) -0.0052(9)
O15 0.0164(10) 0.0236(12) 0.0126(10) 0.0045(9) 0.0011(8) 0.0039(9)
O16 0.0237(12) 0.0253(13) 0.0170(11) 0.0000(9) 0.0047(9) 0.0007(10)
O17 0.0385(13) 0.0123(11) 0.0124(11) 0.0003(8) 0.0001(9) -0.0021(10)
O18 0.0231(12) 0.0196(12) 0.0200(11) -0.0035(9) -0.0028(9) -0.0030(9)
O19 0.0227(11) 0.0148(11) 0.0124(10) 0.0005(8) -0.0043(8) -0.0036(9)
O20 0.0199(11) 0.0314(13) 0.0131(11) -0.0031(9) -0.0029(9) 0.0115(10)
O21 0.067(2) 0.077(3) 0.0392(18) 0.0061(17) 0.0198(16) -0.0128(19)
N1 0.0180(13) 0.0145(14) 0.0308(15) 0.0006(11) 0.0037(11) -0.0065(11)
C1 0.0224(17) 0.0181(17) 0.0308(18) -0.0029(14) 0.0050(14) -0.0082(13)
C2 0.031(2) 0.032(2) 0.037(2) 0.0054(17) 0.0094(16) 0.0017(16)
C3 0.0222(16) 0.0173(17) 0.0334(19) 0.0020(14) 0.0079(14) -0.0079(13)
C4 0.0290(19) 0.0233(18) 0.035(2) 0.0007(15) 0.0107(15) -0.0089(15)
C5 0.0321(19) 0.025(2) 0.038(2) 0.0110(16) -0.0030(16) -0.0035(15)
C6 0.0188(16) 0.0180(17) 0.0337(19) 0.0022(14) 0.0034(13) -0.0071(13)
C7 0.039(2) 0.0244(19) 0.0310(19) 0.0009(15) 0.0070(16) -0.0059(16)
C8 0.054(3) 0.042(3) 0.038(2) 0.0004(19) 0.014(2) 0.004(2)
C9 0.0257(17) 0.0196(17) 0.038(2) 0.0028(15) 0.0045(15) -0.0057(14)
C10 0.0233(19) 0.027(2) 0.062(3) 0.0084(19) -0.0011(18) -0.0050(15)
C11 0.035(2) 0.027(2) 0.034(2) -0.0003(16) 0.0075(16) -0.0096(16)
C12 0.073(3) 0.035(2) 0.037(2) -0.0011(19) 0.022(2) -0.009(2)
C13 0.0229(17) 0.0152(16) 0.0352(19) 0.0025(14) 0.0038(14) -0.0056(13)
C14 0.043(2) 0.031(2) 0.060(3) 0.021(2) -0.004(2) 0.0009(18)
C15 0.034(2) 0.047(3) 0.075(3) 0.004(2) -0.012(2) 0.000(2)
C16 0.036(2) 0.034(2) 0.070(3) 0.014(2) -0.017(2) -0.0095(19)
C17 0.040(2) 0.0193(18) 0.035(2) 0.0000(15) 0.0023(17) 0.0068(15)
C18 0.044(2) 0.040(2) 0.0189(17) -0.0052(16) -0.0138(16) 0.0101(18)
C19 0.048(2) 0.039(2) 0.0239(19) 0.0031(16) 0.0035(17) -0.0223(19)
C20 0.066(3) 0.034(2) 0.032(2) 0.0028(18) -0.005(2) -0.028(2)
C21 0.038(2) 0.060(3) 0.034(2) 0.006(2) 0.0187(18) 0.007(2)
C22 0.042(2) 0.036(2) 0.052(3) -0.018(2) -0.0036(19) 0.0111(18)
C23 0.063(3) 0.064(3) 0.073(4) -0.030(3) 0.035(3) -0.027(3)
C24 0.082(4) 0.095(5) 0.106(5) -0.055(4) 0.045(4) -0.028(4)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O19 2.395(2) . ?
Ce1 O10 2.419(2) 2_655 ?
Ce1 O15 2.425(2) . ?
Ce1 O16 2.476(2) . ?
Ce1 O13 2.488(2) . ?
Ce1 O18 2.497(2) . ?
Ce1 O6 2.804(2) . ?
Ce1 O17 2.986(2) . ?
Ce1 Cl1 3.1596(7) . ?
V1 O7 1.608(2) . ?
V1 O6 1.787(2) . ?
V1 O15 1.838(2) . ?
V1 O2 1.929(2) . ?
V1 O2 1.971(2) 2_655 ?
V2 O8 1.601(2) . ?
V2 O11 1.8121(13) . ?
V2 O20 1.841(2) 2_655 ?
V2 O19 1.910(2) . ?
V2 O12 1.938(2) . ?
V3 O9 1.602(2) . ?
V3 O17 1.769(2) . ?
V3 O19 1.858(2) . ?
V3 O1 1.915(2) . ?
V3 O12 2.013(2) . ?
V4 O4 1.604(2) . ?
V4 O5 1.808(2) . ?
V4 O6 1.878(2) . ?
V4 O10 1.934(2) 2_655 ?
V4 O1 1.947(2) 2_655 ?
V4 V5 2.9816(9) 2_655 ?
V5 O14 1.606(2) . ?
V5 O20 1.776(2) . ?
V5 O10 1.844(2) . ?
V5 O12 1.909(2) . ?
V5 O1 1.975(2) . ?
V6 O3 1.607(2) . ?
V6 O5 1.815(2) 2_655 ?
V6 O17 1.875(2) . ?
V6 O2 1.935(2) 2_655 ?
V6 O15 1.953(2) . ?
Cl1 Ce1 3.1596(7) 2_655 ?
S1 O13 1.516(2) . ?
S1 C18 1.777(4) . ?
S1 C17 1.786(3) . ?
S2 O16 1.523(2) . ?
S2 C19 1.790(4) . ?
S2 C21 1.790(4) . ?
S3 O18 1.515(2) . ?
S3 C20 1.774(4) . ?
S3 C22 1.781(4) . ?
S4 O21 1.444(3) . ?
S4 C24 1.697(6) . ?
S4 C23 1.773(5) . ?
S5 O21 1.463(11) . ?
S5 C23 1.723(16) . ?
S5 C24 1.758(13) . ?
O1 V4 1.947(2) 2_655 ?
O2 V6 1.935(2) 2_655 ?
O2 V1 1.971(2) 2_655 ?
O5 V6 1.815(2) 2_655 ?
O10 V4 1.934(2) 2_655 ?
O10 Ce1 2.419(2) 2_655 ?
O11 V2 1.8120(13) 2_655 ?
O20 V2 1.841(2) 2_655 ?
N1 C1 1.521(4) . ?
N1 C3 1.522(4) . ?
N1 C6 1.526(4) . ?
N1 C13 1.530(4) . ?
C1 C4 1.520(4) . ?
C2 C11 1.524(5) . ?
C2 C8 1.525(5) . ?
C3 C11 1.517(5) . ?
C4 C7 1.530(5) . ?
C5 C14 1.522(5) . ?
C5 C9 1.524(5) . ?
C6 C9 1.522(5) . ?
C7 C12 1.528(5) . ?
C10 C16 1.502(5) . ?
C10 C13 1.526(5) . ?
C15 C16 1.515(5) . ?

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
O19 Ce1 O10 106.18(7) . 2_655 ?
O19 Ce1 O15 113.10(7) . . ?
O10 Ce1 O15 117.70(7) 2_655 . ?
O19 Ce1 O16 79.74(8) . . ?
O10 Ce1 O16 147.53(7) 2_655 . ?
O15 Ce1 O16 87.06(7) . . ?
O19 Ce1 O13 77.94(7) . . ?
O10 Ce1 O13 77.04(7) 2_655 . ?
O15 Ce1 O13 155.47(7) . . ?
O16 Ce1 O13 73.04(7) . . ?
O19 Ce1 O18 146.34(7) . . ?
O10 Ce1 O18 81.66(7) 2_655 . ?
O15 Ce1 O18 90.09(7) . . ?
O16 Ce1 O18 77.39(8) . . ?
O13 Ce1 O18 71.97(7) . . ?
O19 Ce1 O6 138.99(6) . . ?
O10 Ce1 O6 59.57(7) 2_655 . ?
O15 Ce1 O6 58.90(7) . . ?
O16 Ce1 O6 134.31(7) . . ?
O13 Ce1 O6 127.39(6) . . ?
O18 Ce1 O6 73.53(7) . . ?
O19 Ce1 O17 57.39(7) . . ?
O10 Ce1 O17 140.48(6) 2_655 . ?
O15 Ce1 O17 56.46(7) . . ?
O16 Ce1 O17 69.95(7) . . ?
O13 Ce1 O17 125.52(7) . . ?
O18 Ce1 O17 133.24(7) . . ?
O6 Ce1 O17 107.07(6) . . ?
O19 Ce1 Cl1 71.19(5) . . ?
O10 Ce1 Cl1 73.29(5) 2_655 . ?
O15 Ce1 Cl1 76.08(5) . . ?
O16 Ce1 Cl1 136.63(5) . . ?
O13 Ce1 Cl1 128.33(5) . . ?
O18 Ce1 Cl1 140.79(6) . . ?
O6 Ce1 Cl1 67.87(5) . . ?
O17 Ce1 Cl1 67.41(5) . . ?
O7 V1 O6 107.26(11) . . ?
O7 V1 O15 105.96(11) . . ?
O6 V1 O15 91.25(10) . . ?
O7 V1 O2 105.26(10) . . ?
O6 V1 O2 94.36(9) . . ?
O15 V1 O2 144.97(9) . . ?
O7 V1 O2 108.28(10) . 2_655 ?
O6 V1 O2 144.46(9) . 2_655 ?
O15 V1 O2 79.58(9) . 2_655 ?
O2 V1 O2 75.88(9) . 2_655 ?
O8 V2 O11 104.10(12) . . ?
O8 V2 O20 107.24(11) . 2_655 ?
O11 V2 O20 88.01(8) . 2_655 ?
O8 V2 O19 103.54(11) . . ?
O11 V2 O19 151.82(11) . . ?
O20 V2 O19 89.03(10) 2_655 . ?
O8 V2 O12 109.19(10) . . ?
O11 V2 O12 87.85(7) . . ?
O20 V2 O12 143.25(10) 2_655 . ?
O19 V2 O12 77.98(9) . . ?
O9 V3 O17 106.76(11) . . ?
O9 V3 O19 108.46(11) . . ?
O17 V3 O19 93.16(10) . . ?
O9 V3 O1 106.52(11) . . ?
O17 V3 O1 94.27(9) . . ?
O19 V3 O1 140.29(9) . . ?
O9 V3 O12 103.85(10) . . ?
O17 V3 O12 149.39(10) . . ?
O19 V3 O12 77.31(9) . . ?
O1 V3 O12 76.62(8) . . ?
O4 V4 O5 102.64(11) . . ?
O4 V4 O6 109.92(11) . . ?
O5 V4 O6 90.31(9) . . ?
O4 V4 O10 101.67(10) . 2_655 ?
O5 V4 O10 155.05(9) . 2_655 ?
O6 V4 O10 86.66(9) . 2_655 ?
O4 V4 O1 110.85(10) . 2_655 ?
O5 V4 O1 88.43(9) . 2_655 ?
O6 V4 O1 138.45(9) . 2_655 ?
O10 V4 O1 77.72(9) 2_655 2_655 ?
O4 V4 V5 110.49(8) . 2_655 ?
O5 V4 V5 126.29(7) . 2_655 ?
O6 V4 V5 115.01(7) . 2_655 ?
O10 V4 V5 36.84(6) 2_655 2_655 ?
O1 V4 V5 40.88(6) 2_655 2_655 ?
O14 V5 O20 105.56(11) . . ?
O14 V5 O10 108.06(10) . . ?
O20 V5 O10 92.02(10) . . ?
O14 V5 O12 106.08(10) . . ?
O20 V5 O12 93.00(10) . . ?
O10 V5 O12 142.68(9) . . ?
O14 V5 O1 105.46(10) . . ?
O20 V5 O1 148.97(10) . . ?
O10 V5 O1 79.16(9) . . ?
O12 V5 O1 77.66(9) . . ?
O3 V6 O5 103.28(10) . 2_655 ?
O3 V6 O17 112.84(11) . . ?
O5 V6 O17 89.60(9) 2_655 . ?
O3 V6 O2 110.31(10) . 2_655 ?
O5 V6 O2 88.11(9) 2_655 2_655 ?
O17 V6 O2 136.12(10) . 2_655 ?
O3 V6 O15 102.16(10) . . ?
O5 V6 O15 153.92(9) 2_655 . ?
O17 V6 O15 85.80(10) . . ?
O2 V6 O15 77.73(9) 2_655 . ?
Ce1 Cl1 Ce1 177.38(4) . 2_655 ?
O13 S1 C18 104.93(16) . . ?
O13 S1 C17 105.36(16) . . ?
C18 S1 C17 98.08(19) . . ?
O16 S2 C19 105.74(16) . . ?
O16 S2 C21 104.36(18) . . ?
C19 S2 C21 98.0(2) . . ?
O18 S3 C20 105.75(17) . . ?
O18 S3 C22 105.97(17) . . ?
C20 S3 C22 98.2(2) . . ?
O21 S4 C24 107.0(3) . . ?
O21 S4 C23 104.4(3) . . ?
C24 S4 C23 97.2(3) . . ?
O21 S5 C23 106.1(10) . . ?
O21 S5 C24 103.2(8) . . ?
C23 S5 C24 96.9(8) . . ?
V3 O1 V4 136.27(11) . 2_655 ?
V3 O1 V5 102.78(9) . . ?
V4 O1 V5 98.94(9) 2_655 . ?
V1 O2 V6 138.61(11) . 2_655 ?
V1 O2 V1 103.56(9) . 2_655 ?
V6 O2 V1 99.26(9) 2_655 2_655 ?
V4 O5 V6 132.94(12) . 2_655 ?
V1 O6 V4 143.28(12) . . ?
V1 O6 Ce1 96.50(9) . . ?
V4 O6 Ce1 99.72(9) . . ?
V5 O10 V4 104.18(10) . 2_655 ?
V5 O10 Ce1 118.64(10) . 2_655 ?
V4 O10 Ce1 112.42(9) 2_655 2_655 ?
V2 O11 V2 130.55(17) 2_655 . ?
V5 O12 V2 137.03(11) . . ?
V5 O12 V3 101.60(9) . . ?
V2 O12 V3 98.98(9) . . ?
S1 O13 Ce1 124.91(12) . . ?
V1 O15 V6 103.39(10) . . ?
V1 O15 Ce1 109.17(10) . . ?
V6 O15 Ce1 116.68(10) . . ?
S2 O16 Ce1 128.68(13) . . ?
V3 O17 V6 144.32(13) . . ?
V3 O17 Ce1 93.63(9) . . ?
V6 O17 Ce1 97.78(9) . . ?
S3 O18 Ce1 145.50(13) . . ?
V3 O19 V2 105.71(10) . . ?
V3 O19 Ce1 113.29(10) . . ?
V2 O19 Ce1 121.91(10) . . ?
V5 O20 V2 142.96(13) . 2_655 ?
C1 N1 C3 106.8(2) . . ?
C1 N1 C6 111.1(3) . . ?
C3 N1 C6 110.9(3) . . ?
C1 N1 C13 110.8(3) . . ?
C3 N1 C13 110.6(3) . . ?
C6 N1 C13 106.7(2) . . ?
C4 C1 N1 116.0(3) . . ?
C11 C2 C8 111.8(3) . . ?
C11 C3 N1 115.4(3) . . ?
C1 C4 C7 109.5(3) . . ?
C14 C5 C9 112.4(3) . . ?
C9 C6 N1 115.0(3) . . ?
C12 C7 C4 112.5(3) . . ?
C6 C9 C5 109.6(3) . . ?
C16 C10 C13 111.7(3) . . ?
C3 C11 C2 110.3(3) . . ?
C10 C13 N1 115.4(3) . . ?
C10 C16 C15 114.0(4) . . ?

_refine_diff_density_max         1.324
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 959107'