# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1958256'
loop_
_audit_author_name
_audit_author_address
'Zhenlan Fang'
;Institute of Advanced Materials
China
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H60 Ce4 N0 O37'
_chemical_formula_weight         2221.80

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   13.5756(16)
_cell_length_b                   29.448(3)
_cell_length_c                   9.5231(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.152(3)
_cell_angle_gamma                90.00
_cell_volume                     3801.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9501
_cell_measurement_theta_min      2.3520
_cell_measurement_theta_max      28.350

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.2304
_exptl_crystal_size_min          0.0250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29997
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.35
_reflns_number_total             9239
_reflns_number_gt                7325
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9239
_refine_ls_number_parameters     576
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.005

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 0.06923(2) 0.002861(8) 0.81662(3) 0.01617(13) Uani 1 1 d . . .
Ce2 Ce 0.35193(2) -0.001182(9) 0.52395(4) 0.02217(13) Uani 1 1 d . . .
O6 O 0.4645(3) 0.04713(13) 0.4011(4) 0.0304(9) Uani 1 1 d . . .
O2 O 0.2549(3) 0.06830(13) 0.5507(5) 0.0356(10) Uani 1 1 d . . .
O2W O 0.2667(3) -0.00049(13) 0.7794(5) 0.0273(9) Uani 1 1 d D . .
O1W O -0.0663(3) -0.00801(13) 0.6284(4) 0.0261(8) Uani 1 1 d . . .
H16A H -0.102(5) 0.021(2) 0.590(7) 0.039 Uiso 1 1 d . . .
O4 O 0.0576(2) 0.45709(11) 0.5752(3) 0.0201(7) Uani 1 1 d . . .
O9 O 0.4479(3) 0.46075(14) 0.2138(5) 0.0362(10) Uani 1 1 d . . .
O10 O 0.5943(3) 0.43879(14) 0.1442(5) 0.0348(10) Uani 1 1 d . . .
O7 O 0.6069(3) 0.06683(13) 0.3200(4) 0.0321(9) Uani 1 1 d . . .
O14 O 0.0630(3) -0.43583(13) 0.6637(4) 0.0279(8) Uani 1 1 d . . .
O1 O 0.1063(3) 0.05066(12) 0.6175(4) 0.0235(8) Uani 1 1 d . . .
O12 O 0.2022(2) -0.04621(12) 0.5104(4) 0.0230(8) Uani 1 1 d . . .
O5 O 0.1657(3) 0.43438(13) 0.4266(4) 0.0267(8) Uani 1 1 d . . .
O15 O 0.1620(3) -0.46007(13) 0.5022(4) 0.0294(9) Uani 1 1 d . . .
O11 O 0.1120(3) -0.06653(12) 0.6867(4) 0.0281(9) Uani 1 1 d . . .
O3W O 0.2655(4) 0.0164(2) 0.2785(6) 0.0528(13) Uani 1 1 d . . .
H18A H 0.300(6) 0.024(3) 0.219(10) 0.079 Uiso 1 1 d . . .
O8 O 0.4085(3) 0.25842(13) 0.3971(5) 0.0388(10) Uani 1 1 d . . .
O13 O 0.2669(3) -0.25465(12) 0.4509(4) 0.0327(9) Uani 1 1 d . . .
O3 O 0.0960(4) 0.25577(13) 0.7742(5) 0.0503(14) Uani 1 1 d . . .
C37 C 0.1314(4) -0.30232(17) 0.5199(5) 0.0235(11) Uani 1 1 d . . .
H37 H 0.0869 -0.2783 0.5151 0.028 Uiso 1 1 calc R . .
C38 C 0.1007(4) -0.34547(18) 0.5535(5) 0.0241(11) Uani 1 1 d . . .
H38 H 0.0356 -0.3499 0.5765 0.029 Uiso 1 1 calc R . .
C14 C 0.1177(4) 0.42750(17) 0.5333(5) 0.0185(10) Uani 1 1 d . . .
C16 C 0.4878(4) 0.12469(17) 0.3356(5) 0.0226(10) Uani 1 1 d . . .
C28 C 0.5158(4) 0.43166(18) 0.2033(6) 0.0275(12) Uani 1 1 d . . .
C25 C 0.4976(4) 0.38484(17) 0.2610(6) 0.0232(10) Uani 1 1 d . . .
C1 C 0.1750(4) 0.07882(17) 0.5975(5) 0.0197(10) Uani 1 1 d . . .
C29 C 0.1641(3) -0.07618(18) 0.5865(5) 0.0191(10) Uani 1 1 d . . .
C11 C 0.1251(3) 0.38330(17) 0.6054(5) 0.0186(10) Uani 1 1 d . . .
C2 C 0.1556(4) 0.12731(17) 0.6318(5) 0.0188(10) Uani 1 1 d . . .
C30 C 0.1831(3) -0.12423(16) 0.5515(5) 0.0180(10) Uani 1 1 d . . .
C42 C 0.1269(4) -0.42909(18) 0.5768(5) 0.0213(10) Uani 1 1 d . . .
C10 C 0.0863(4) 0.37647(17) 0.7356(5) 0.0225(10) Uani 1 1 d . . .
H10 H 0.0634 0.4009 0.7863 0.027 Uiso 1 1 calc R . .
C34 C 0.1911(4) -0.20329(17) 0.6160(5) 0.0202(10) Uani 1 1 d . . .
H34 H 0.1821 -0.2264 0.6806 0.024 Uiso 1 1 calc R . .
C35 C 0.1675(4) -0.15895(18) 0.6477(5) 0.0222(10) Uani 1 1 d . . .
H35 H 0.1412 -0.1522 0.7334 0.027 Uiso 1 1 calc R . .
C6 C 0.2148(4) 0.2018(2) 0.6898(6) 0.0313(13) Uani 1 1 d . . .
H6 H 0.2663 0.2223 0.7043 0.038 Uiso 1 1 calc R . .
C39 C 0.1637(3) -0.38233(18) 0.5541(5) 0.0206(10) Uani 1 1 d . . .
C40 C 0.2621(3) -0.37443(17) 0.5243(5) 0.0228(11) Uani 1 1 d . . .
H40 H 0.3061 -0.3986 0.5226 0.027 Uiso 1 1 calc R . .
C31 C 0.2195(4) -0.13478(17) 0.4230(5) 0.0219(10) Uani 1 1 d . . .
H31 H 0.2295 -0.1117 0.3584 0.026 Uiso 1 1 calc R . .
C36 C 0.2282(4) -0.29555(17) 0.4937(5) 0.0231(11) Uani 1 1 d . . .
C15 C 0.5205(4) 0.07675(18) 0.3501(6) 0.0232(11) Uani 1 1 d . . .
C20 C 0.5342(4) 0.20380(18) 0.3358(6) 0.0263(11) Uani 1 1 d . . .
H20 H 0.5824 0.2260 0.3294 0.032 Uiso 1 1 calc R . .
C3 C 0.0602(4) 0.14150(17) 0.6502(5) 0.0228(10) Uani 1 1 d . . .
H3 H 0.0084 0.1210 0.6373 0.027 Uiso 1 1 calc R . .
C26 C 0.5245(4) 0.34692(19) 0.1884(6) 0.0253(11) Uani 1 1 d . . .
H26 H 0.5615 0.3504 0.1098 0.030 Uiso 1 1 calc R . .
C33 C 0.2285(4) -0.21302(17) 0.4864(5) 0.0218(10) Uani 1 1 d . . .
C12 C 0.1620(4) 0.34639(17) 0.5327(5) 0.0218(10) Uani 1 1 d . . .
H12 H 0.1914 0.3513 0.4482 0.026 Uiso 1 1 calc R . .
C22 C 0.4475(4) 0.29888(17) 0.3504(6) 0.0248(11) Uani 1 1 d . . .
C8 C 0.1134(4) 0.29673(16) 0.7136(5) 0.0237(11) Uani 1 1 d . . .
C41 C 0.2941(4) -0.33138(18) 0.4975(6) 0.0245(11) Uani 1 1 d . . .
H41 H 0.3602 -0.3262 0.4819 0.029 Uiso 1 1 calc R . .
C13 C 0.1556(4) 0.30246(18) 0.5843(6) 0.0266(12) Uani 1 1 d . . .
H13 H 0.1786 0.2778 0.5346 0.032 Uiso 1 1 calc R . .
C7 C 0.2325(4) 0.15822(18) 0.6475(5) 0.0239(11) Uani 1 1 d . . .
H7 H 0.2962 0.1493 0.6293 0.029 Uiso 1 1 calc R . .
C21 C 0.5580(4) 0.15841(18) 0.3225(6) 0.0249(11) Uani 1 1 d . . .
H21 H 0.6223 0.1503 0.3045 0.030 Uiso 1 1 calc R . .
C24 C 0.4464(4) 0.37956(19) 0.3841(6) 0.0296(12) Uani 1 1 d . . .
H24 H 0.4279 0.4048 0.4350 0.036 Uiso 1 1 calc R . .
C32 C 0.2413(4) -0.17919(17) 0.3890(5) 0.0226(10) Uani 1 1 d . . .
H32 H 0.2644 -0.1862 0.3014 0.027 Uiso 1 1 calc R . .
C17 C 0.3910(4) 0.13743(19) 0.3514(6) 0.0279(12) Uani 1 1 d . . .
H17 H 0.3421 0.1154 0.3547 0.033 Uiso 1 1 calc R . .
C18 C 0.3667(4) 0.18300(19) 0.3624(6) 0.0298(12) Uani 1 1 d . . .
H18B H 0.3014 0.1914 0.3724 0.036 Uiso 1 1 calc R . .
C19 C 0.4380(4) 0.21565(17) 0.3588(6) 0.0255(11) Uani 1 1 d . . .
C23 C 0.4237(4) 0.33624(19) 0.4288(6) 0.0324(13) Uani 1 1 d . . .
H23 H 0.3922 0.3323 0.5123 0.039 Uiso 1 1 calc R . .
C27 C 0.4982(4) 0.30349(18) 0.2289(5) 0.0266(11) Uani 1 1 d . . .
H27 H 0.5141 0.2782 0.1760 0.032 Uiso 1 1 calc R . .
C5 C 0.1181(4) 0.21458(17) 0.7107(6) 0.0296(12) Uani 1 1 d . . .
C9 C 0.0822(4) 0.33280(17) 0.7891(6) 0.0267(12) Uani 1 1 d . . .
H9 H 0.0579 0.3280 0.8774 0.032 Uiso 1 1 calc R . .
C4 C 0.0412(4) 0.18527(17) 0.6870(5) 0.0299(12) Uani 1 1 d . . .
H4 H -0.0233 0.1950 0.6958 0.036 Uiso 1 1 calc R . .
O4W O 0.4147(4) 0.48741(17) 0.5684(5) 0.069(3) Uiso 0.50 1 d PR . .
H80 H 0.1862 0.0138 0.2796 0.10(3) Uiso 1 1 d R . .
H16B H -0.0632 -0.0224 0.5352 0.07(3) Uiso 1 1 d R . .
H101 H 0.278(5) -0.0255(11) 0.819(7) 0.08(3) Uiso 1 1 d D . .
H102 H 0.279(8) 0.0219(15) 0.832(7) 0.17(7) Uiso 1 1 d D . .


_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 O1 2.436(3) . ?
Ce1 O4 2.457(3) 2_546 ?
Ce1 O15 2.460(4) 4_556 ?
Ce1 O5 2.465(4) 4_566 ?
Ce1 O11 2.474(4) . ?
Ce1 O1W 2.518(4) . ?
Ce1 O14 2.560(4) 2_556 ?
Ce1 O2W 2.725(5) . ?
Ce1 O4 2.742(3) 4_566 ?
Ce1 C14 2.958(5) 4_566 ?
Ce1 Ce1 4.0598(7) 3_557 ?
Ce2 O12 2.425(3) . ?
Ce2 O6 2.434(4) . ?
Ce2 O2 2.454(4) . ?
Ce2 O9 2.475(4) 4_566 ?
Ce2 O7 2.484(4) 3_656 ?
Ce2 O10 2.520(4) 2_645 ?
Ce2 O3W 2.609(6) . ?
Ce2 O2W 2.751(5) . ?
Ce2 O6 2.890(4) 3_656 ?
Ce2 C15 3.027(5) 3_656 ?
Ce2 Ce2 4.0716(8) 3_656 ?
O6 C15 1.271(6) . ?
O6 Ce2 2.890(4) 3_656 ?
O2 C1 1.235(6) . ?
O2W H101 0.837(10) . ?
O2W H102 0.840(10) . ?
O1W H16A 1.03(7) . ?
O1W H16B 0.9863 . ?
O4 C14 1.273(6) . ?
O4 Ce1 2.457(3) 2_556 ?
O4 Ce1 2.742(3) 4_565 ?
O9 C28 1.267(6) . ?
O9 Ce2 2.475(4) 4_565 ?
O10 C28 1.250(7) . ?
O10 Ce2 2.520(4) 2_655 ?
O7 C15 1.256(6) . ?
O7 Ce2 2.484(4) 3_656 ?
O14 C42 1.247(6) . ?
O14 Ce1 2.560(4) 2_546 ?
O1 C1 1.271(6) . ?
O12 C29 1.270(6) . ?
O5 C14 1.254(6) . ?
O5 Ce1 2.465(4) 4_565 ?
O15 C42 1.266(6) . ?
O15 Ce1 2.460(4) 4 ?
O11 C29 1.251(6) . ?
O3W H18A 0.79(9) . ?
O3W H80 1.0800 . ?
O8 C19 1.377(6) . ?
O8 C22 1.387(6) . ?
O13 C33 1.381(6) . ?
O13 C36 1.385(6) . ?
O3 C8 1.364(6) . ?
O3 C5 1.395(6) . ?
C37 C36 1.365(7) . ?
C37 C38 1.381(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.382(7) . ?
C38 H38 0.9300 . ?
C14 C11 1.472(7) . ?
C14 Ce1 2.958(5) 4_565 ?
C16 C17 1.382(7) . ?
C16 C21 1.387(7) . ?
C16 C15 1.484(7) . ?
C28 C25 1.510(7) . ?
C25 C26 1.373(7) . ?
C25 C24 1.404(7) . ?
C1 C2 1.492(7) . ?
C29 C30 1.480(7) . ?
C11 C10 1.388(7) . ?
C11 C12 1.396(7) . ?
C2 C3 1.381(7) . ?
C2 C7 1.387(7) . ?
C30 C31 1.381(7) . ?
C30 C35 1.396(7) . ?
C42 C39 1.485(7) . ?
C10 C9 1.386(7) . ?
C10 H10 0.9300 . ?
C34 C35 1.382(7) . ?
C34 C33 1.389(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C6 C7 1.369(8) . ?
C6 C5 1.390(8) . ?
C6 H6 0.9300 . ?
C39 C40 1.401(7) . ?
C40 C41 1.368(7) . ?
C40 H40 0.9300 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9300 . ?
C36 C41 1.383(7) . ?
C15 Ce2 3.027(5) 3_656 ?
C20 C19 1.381(7) . ?
C20 C21 1.382(7) . ?
C20 H20 0.9300 . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C26 C27 1.388(7) . ?
C26 H26 0.9300 . ?
C33 C32 1.379(7) . ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C22 C23 1.378(8) . ?
C22 C27 1.385(7) . ?
C8 C9 1.364(7) . ?
C8 C13 1.397(7) . ?
C41 H41 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C21 H21 0.9300 . ?
C24 C23 1.385(7) . ?
C24 H24 0.9300 . ?
C32 H32 0.9300 . ?
C17 C18 1.387(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(7) . ?
C18 H18B 0.9300 . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C5 C4 1.364(8) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O4 145.37(12) . 2_546 ?
O1 Ce1 O15 137.35(12) . 4_556 ?
O4 Ce1 O15 76.15(12) 2_546 4_556 ?
O1 Ce1 O5 76.69(12) . 4_566 ?
O4 Ce1 O5 126.97(11) 2_546 4_566 ?
O15 Ce1 O5 80.78(13) 4_556 4_566 ?
O1 Ce1 O11 91.36(12) . . ?
O4 Ce1 O11 86.89(12) 2_546 . ?
O15 Ce1 O11 79.12(13) 4_556 . ?
O5 Ce1 O11 134.24(12) 4_566 . ?
O1 Ce1 O1W 72.14(13) . . ?
O4 Ce1 O1W 74.19(12) 2_546 . ?
O15 Ce1 O1W 140.50(13) 4_556 . ?
O5 Ce1 O1W 138.44(13) 4_566 . ?
O11 Ce1 O1W 73.82(13) . . ?
O1 Ce1 O14 79.92(12) . 2_556 ?
O4 Ce1 O14 81.15(12) 2_546 2_556 ?
O15 Ce1 O14 129.95(12) 4_556 2_556 ?
O5 Ce1 O14 78.38(12) 4_566 2_556 ?
O11 Ce1 O14 143.49(13) . 2_556 ?
O1W Ce1 O14 69.75(13) . 2_556 ?
O1 Ce1 O2W 70.92(13) . . ?
O4 Ce1 O2W 138.72(12) 2_546 . ?
O15 Ce1 O2W 66.81(13) 4_556 . ?
O5 Ce1 O2W 65.09(12) 4_566 . ?
O11 Ce1 O2W 69.24(12) . . ?
O1W Ce1 O2W 126.05(14) . . ?
O14 Ce1 O2W 137.20(12) 2_556 . ?
O1 Ce1 O4 118.36(11) . 4_566 ?
O4 Ce1 O4 77.46(12) 2_546 4_566 ?
O15 Ce1 O4 68.16(12) 4_556 4_566 ?
O5 Ce1 O4 49.61(11) 4_566 4_566 ?
O11 Ce1 O4 146.18(12) . 4_566 ?
O1W Ce1 O4 128.16(12) . 4_566 ?
O14 Ce1 O4 63.62(11) 2_556 4_566 ?
O2W Ce1 O4 103.78(12) . 4_566 ?
O1 Ce1 C14 95.46(13) . 4_566 ?
O4 Ce1 C14 102.81(12) 2_546 4_566 ?
O15 Ce1 C14 76.61(14) 4_556 4_566 ?
O5 Ce1 C14 24.67(13) 4_566 4_566 ?
O11 Ce1 C14 150.71(14) . 4_566 ?
O1W Ce1 C14 135.30(13) . 4_566 ?
O14 Ce1 C14 65.79(13) 2_556 4_566 ?
O2W Ce1 C14 86.17(13) . 4_566 ?
O4 Ce1 C14 25.45(11) 4_566 4_566 ?
O1 Ce1 Ce1 144.96(9) . 3_557 ?
O4 Ce1 Ce1 41.26(8) 2_546 3_557 ?
O15 Ce1 Ce1 66.66(9) 4_556 3_557 ?
O5 Ce1 Ce1 85.76(8) 4_566 3_557 ?
O11 Ce1 Ce1 121.89(9) . 3_557 ?
O1W Ce1 Ce1 104.63(10) . 3_557 ?
O14 Ce1 Ce1 66.84(8) 2_556 3_557 ?
O2W Ce1 Ce1 128.00(10) . 3_557 ?
O4 Ce1 Ce1 36.21(7) 4_566 3_557 ?
C14 Ce1 Ce1 61.59(10) 4_566 3_557 ?
O12 Ce2 O6 147.23(13) . . ?
O12 Ce2 O2 90.49(12) . . ?
O6 Ce2 O2 85.25(13) . . ?
O12 Ce2 O9 135.08(13) . 4_566 ?
O6 Ce2 O9 75.57(14) . 4_566 ?
O2 Ce2 O9 77.69(15) . 4_566 ?
O12 Ce2 O7 76.52(12) . 3_656 ?
O6 Ce2 O7 128.00(13) . 3_656 ?
O2 Ce2 O7 133.75(14) . 3_656 ?
O9 Ce2 O7 81.09(14) 4_566 3_656 ?
O12 Ce2 O10 81.58(12) . 2_645 ?
O6 Ce2 O10 83.87(13) . 2_645 ?
O2 Ce2 O10 145.76(15) . 2_645 ?
O9 Ce2 O10 129.99(13) 4_566 2_645 ?
O7 Ce2 O10 76.73(14) 3_656 2_645 ?
O12 Ce2 O3W 74.11(15) . . ?
O6 Ce2 O3W 73.56(16) . . ?
O2 Ce2 O3W 73.16(18) . . ?
O9 Ce2 O3W 138.76(18) 4_566 . ?
O7 Ce2 O3W 139.99(18) 3_656 . ?
O10 Ce2 O3W 72.63(17) 2_645 . ?
O12 Ce2 O2W 70.06(12) . . ?
O6 Ce2 O2W 136.59(13) . . ?
O2 Ce2 O2W 69.39(13) . . ?
O9 Ce2 O2W 65.19(13) 4_566 . ?
O7 Ce2 O2W 64.43(12) 3_656 . ?
O10 Ce2 O2W 135.86(13) 2_645 . ?
O3W Ce2 O2W 126.91(14) . . ?
O12 Ce2 O6 117.78(11) . 3_656 ?
O6 Ce2 O6 80.59(13) . 3_656 ?
O2 Ce2 O6 145.58(13) . 3_656 ?
O9 Ce2 O6 68.46(13) 4_566 3_656 ?
O7 Ce2 O6 47.55(11) 3_656 3_656 ?
O10 Ce2 O6 63.42(13) 2_645 3_656 ?
O3W Ce2 O6 130.78(14) . 3_656 ?
O2W Ce2 O6 100.60(12) . 3_656 ?
O12 Ce2 C15 94.52(13) . 3_656 ?
O6 Ce2 C15 105.03(14) . 3_656 ?
O2 Ce2 C15 150.52(15) . 3_656 ?
O9 Ce2 C15 78.32(14) 4_566 3_656 ?
O7 Ce2 C15 23.85(13) 3_656 3_656 ?
O10 Ce2 C15 63.67(14) 2_645 3_656 ?
O3W Ce2 C15 136.06(17) . 3_656 ?
O2W Ce2 C15 85.09(13) . 3_656 ?
O6 Ce2 C15 24.67(12) 3_656 3_656 ?
O12 Ce2 Ce2 146.46(8) . 3_656 ?
O6 Ce2 Ce2 44.45(10) . 3_656 ?
O2 Ce2 Ce2 122.42(9) . 3_656 ?
O9 Ce2 Ce2 65.82(9) 4_566 3_656 ?
O7 Ce2 Ce2 83.63(9) 3_656 3_656 ?
O10 Ce2 Ce2 67.58(9) 2_645 3_656 ?
O3W Ce2 Ce2 107.13(11) . 3_656 ?
O2W Ce2 Ce2 124.39(10) . 3_656 ?
O6 Ce2 Ce2 36.14(7) 3_656 3_656 ?
C15 Ce2 Ce2 60.66(10) 3_656 3_656 ?
C15 O6 Ce2 171.6(4) . . ?
C15 O6 Ce2 83.7(3) . 3_656 ?
Ce2 O6 Ce2 99.41(13) . 3_656 ?
C1 O2 Ce2 137.2(3) . . ?
Ce1 O2W Ce2 125.44(18) . . ?
Ce1 O2W H101 98(5) . . ?
Ce2 O2W H101 108(5) . . ?
Ce1 O2W H102 93(8) . . ?
Ce2 O2W H102 117(7) . . ?
H101 O2W H102 113(2) . . ?
Ce1 O1W H16A 117(4) . . ?
Ce1 O1W H16B 129.0 . . ?
H16A O1W H16B 94.5 . . ?
C14 O4 Ce1 169.4(3) . 2_556 ?
C14 O4 Ce1 86.8(3) . 4_565 ?
Ce1 O4 Ce1 102.54(12) 2_556 4_565 ?
C28 O9 Ce2 128.6(4) . 4_565 ?
C28 O10 Ce2 133.5(4) . 2_655 ?
C15 O7 Ce2 103.1(3) . 3_656 ?
C42 O14 Ce1 132.6(3) . 2_546 ?
C1 O1 Ce1 132.7(3) . . ?
C29 O12 Ce2 135.7(3) . . ?
C14 O5 Ce1 100.2(3) . 4_565 ?
C42 O15 Ce1 125.3(3) . 4 ?
C29 O11 Ce1 136.6(3) . . ?
Ce2 O3W H18A 117(7) . . ?
Ce2 O3W H80 112.1 . . ?
H18A O3W H80 131.1 . . ?
C19 O8 C22 125.4(4) . . ?
C33 O13 C36 123.0(4) . . ?
C8 O3 C5 122.6(4) . . ?
C36 C37 C38 118.9(5) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 121.9(5) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
O5 C14 O4 120.9(5) . . ?
O5 C14 C11 119.7(4) . . ?
O4 C14 C11 119.2(4) . . ?
O5 C14 Ce1 55.1(2) . 4_565 ?
O4 C14 Ce1 67.8(3) . 4_565 ?
C11 C14 Ce1 160.9(3) . 4_565 ?
C17 C16 C21 118.5(5) . . ?
C17 C16 C15 122.0(5) . . ?
C21 C16 C15 119.1(5) . . ?
O10 C28 O9 124.4(5) . . ?
O10 C28 C25 118.5(5) . . ?
O9 C28 C25 117.0(5) . . ?
C26 C25 C24 119.2(5) . . ?
C26 C25 C28 120.4(5) . . ?
C24 C25 C28 120.2(5) . . ?
O2 C1 O1 123.9(5) . . ?
O2 C1 C2 119.3(5) . . ?
O1 C1 C2 116.8(4) . . ?
O11 C29 O12 122.9(5) . . ?
O11 C29 C30 120.1(5) . . ?
O12 C29 C30 117.0(4) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 C14 121.7(4) . . ?
C12 C11 C14 118.3(4) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 119.7(5) . . ?
C7 C2 C1 120.7(5) . . ?
C31 C30 C35 119.4(5) . . ?
C31 C30 C29 119.3(4) . . ?
C35 C30 C29 121.2(4) . . ?
O14 C42 O15 123.7(5) . . ?
O14 C42 C39 119.7(5) . . ?
O15 C42 C39 116.5(5) . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C30 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C30 C35 H35 119.9 . . ?
C7 C6 C5 118.6(5) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C38 C39 C40 117.8(5) . . ?
C38 C39 C42 121.1(5) . . ?
C40 C39 C42 121.1(5) . . ?
C41 C40 C39 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C37 C36 C41 120.8(5) . . ?
C37 C36 O13 124.5(5) . . ?
C41 C36 O13 114.6(4) . . ?
O7 C15 O6 120.8(5) . . ?
O7 C15 C16 118.6(5) . . ?
O6 C15 C16 120.4(5) . . ?
O7 C15 Ce2 53.1(3) . 3_656 ?
O6 C15 Ce2 71.6(3) . 3_656 ?
C16 C15 Ce2 153.9(4) . 3_656 ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C32 C33 O13 114.4(4) . . ?
C32 C33 C34 120.9(5) . . ?
O13 C33 C34 124.2(5) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C23 C22 C27 121.1(5) . . ?
C23 C22 O8 114.0(5) . . ?
C27 C22 O8 124.6(5) . . ?
O3 C8 C9 113.5(5) . . ?
O3 C8 C13 124.7(5) . . ?
C9 C8 C13 121.7(5) . . ?
C40 C41 C36 120.0(5) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
C12 C13 C8 117.5(5) . . ?
C12 C13 H13 121.3 . . ?
C8 C13 H13 121.3 . . ?
C6 C7 C2 120.2(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C20 C21 C16 121.3(5) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18B 119.8 . . ?
C17 C18 H18B 119.8 . . ?
C18 C19 O8 114.9(5) . . ?
C18 C19 C20 120.2(5) . . ?
O8 C19 C20 124.4(5) . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C22 C27 C26 118.0(5) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 O3 116.2(5) . . ?
C6 C5 O3 121.7(6) . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.143
