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

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 294297'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H20 Ho2 O19'
_chemical_formula_weight         762.11

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'
Ho Ho -0.2175 4.6783 '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           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62

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

_cell_length_a                   12.0794(12)
_cell_length_b                   8.0555(9)
_cell_length_c                   20.207(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1966.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    50047
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.51

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    8.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50047
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.51
_reflns_number_total             2418
_reflns_number_gt                2247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0351P)²+13.2302P] 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         2418
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.000
_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
Ho1 Ho 0.50495(3) -0.2500 -0.341908(19) 0.01755(11) Uani 1 2 d S . .
Ho2 Ho 0.27946(3) 0.2500 -0.301183(18) 0.01563(11) Uani 1 2 d S . .
O1 O 0.4147(3) 0.0752(5) -0.35061(19) 0.0208(8) Uani 1 1 d . . .
O2 O 0.5411(4) -0.0292(5) -0.4158(2) 0.0249(9) Uani 1 1 d . . .
C1 C 0.4819(4) 0.0902(7) -0.3982(3) 0.0177(11) Uani 1 1 d . . .
C2 C 0.4936(7) 0.2500 -0.4362(4) 0.0215(17) Uani 1 2 d S . .
H1 H 0.4386 0.2500 -0.4712 0.026 Uiso 1 2 calc SR . .
H2 H 0.5657 0.2500 -0.4573 0.026 Uiso 1 2 calc SR . .
O11 O 0.5799(4) -0.0737(5) -0.2639(2) 0.0247(9) Uani 1 1 d . . .
O12 O 0.6752(4) 0.0148(5) -0.1771(2) 0.0270(10) Uani 1 1 d . . .
C11 C 0.6189(5) -0.0919(7) -0.2063(3) 0.0200(11) Uani 1 1 d . . .
C12 C 0.5921(7) -0.2500 -0.1677(4) 0.0210(17) Uani 1 2 d S . .
H11 H 0.6339 -0.2500 -0.1267 0.025 Uiso 1 2 calc SR . .
H12 H 0.5141 -0.2500 -0.1564 0.025 Uiso 1 2 calc SR . .
O21 O 0.3445(4) 0.0740(5) -0.2195(2) 0.0257(9) Uani 1 1 d . . .
O22 O 0.3498(5) -0.0144(7) -0.1160(2) 0.0430(13) Uani 1 1 d . . .
C21 C 0.3675(5) 0.0921(7) -0.1580(3) 0.0215(12) Uani 1 1 d . . .
C22 C 0.4235(8) 0.2500 -0.1357(5) 0.029(2) Uani 1 2 d S . .
H21 H 0.4989 0.2500 -0.1522 0.035 Uiso 1 2 calc SR . .
H22 H 0.4271 0.2500 -0.0878 0.035 Uiso 1 2 calc SR . .
O1W O 0.3489(5) -0.2500 -0.4127(3) 0.0318(15) Uani 1 2 d S . .
O2W O 0.6941(5) -0.2500 -0.3682(4) 0.0351(16) Uani 1 2 d S . .
O3W O 0.3605(5) -0.2500 -0.2646(3) 0.0255(13) Uani 1 2 d S . .
O4W O 0.1375(6) 0.2500 -0.2178(4) 0.0375(17) Uani 1 2 d S . .
O5W O 0.2243(6) 0.2500 -0.4136(3) 0.0287(14) Uani 1 2 d S . .
O6W O 0.7267(7) 0.0114(9) -0.5007(3) 0.067(2) Uani 1 1 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
Ho1 O11 2.307(4) . ?
Ho1 O11 2.307(4) 8 ?
Ho1 O3W 2.343(6) . ?
Ho1 O2W 2.346(6) . ?
Ho1 O2 2.363(4) 8 ?
Ho1 O2 2.363(4) . ?
Ho1 O1W 2.366(6) . ?
Ho1 O1 2.843(4) 8 ?
Ho1 O1 2.843(4) . ?
Ho1 C1 2.981(6) 8 ?
Ho1 C1 2.981(6) . ?
Ho2 O21 2.313(4) 8_565 ?
Ho2 O21 2.313(4) . ?
Ho2 O12 2.318(4) 6 ?
Ho2 O12 2.318(4) 3_454 ?
Ho2 O5W 2.366(6) . ?
Ho2 O1 2.377(4) 8_565 ?
Ho2 O1 2.377(4) . ?
Ho2 O4W 2.404(6) . ?
O1 C1 1.264(7) . ?
O2 C1 1.250(7) . ?
C1 C2 1.505(7) . ?
C2 C1 1.505(7) 8_565 ?
O11 C11 1.264(7) . ?
O12 C11 1.244(7) . ?
O12 Ho2 2.318(4) 6_655 ?
C11 C12 1.528(7) . ?
C12 C11 1.528(7) 8 ?
O21 C21 1.281(7) . ?
O22 C21 1.226(7) . ?
C21 C22 1.509(7) . ?
C22 C21 1.509(7) 8_565 ?

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
O11 Ho1 O11 76.0(2) . 8 ?
O11 Ho1 O3W 80.60(17) . . ?
O11 Ho1 O3W 80.60(17) 8 . ?
O11 Ho1 O2W 76.86(19) . . ?
O11 Ho1 O2W 76.86(19) 8 . ?
O3W Ho1 O2W 151.3(3) . . ?
O11 Ho1 O2 145.36(15) . 8 ?
O11 Ho1 O2 84.06(15) 8 8 ?
O3W Ho1 O2 124.00(12) . 8 ?
O2W Ho1 O2 71.15(16) . 8 ?
O11 Ho1 O2 84.06(15) . . ?
O11 Ho1 O2 145.36(15) 8 . ?
O3W Ho1 O2 124.00(12) . . ?
O2W Ho1 O2 71.15(16) . . ?
O2 Ho1 O2 97.6(2) 8 . ?
O11 Ho1 O1W 136.53(13) . . ?
O11 Ho1 O1W 136.53(13) 8 . ?
O3W Ho1 O1W 79.0(2) . . ?
O2W Ho1 O1W 129.7(3) . . ?
O2 Ho1 O1W 76.41(15) 8 . ?
O2 Ho1 O1W 76.41(15) . . ?
O11 Ho1 O1 139.46(13) . 8 ?
O11 Ho1 O1 68.01(13) 8 8 ?
O3W Ho1 O1 75.86(9) . 8 ?
O2W Ho1 O1 111.06(9) . 8 ?
O2 Ho1 O1 48.56(13) 8 8 ?
O2 Ho1 O1 136.48(13) . 8 ?
O1W Ho1 O1 69.96(9) . 8 ?
O11 Ho1 O1 68.01(13) . . ?
O11 Ho1 O1 139.46(13) 8 . ?
O3W Ho1 O1 75.86(9) . . ?
O2W Ho1 O1 111.06(9) . . ?
O2 Ho1 O1 136.48(13) 8 . ?
O2 Ho1 O1 48.56(13) . . ?
O1W Ho1 O1 69.96(9) . . ?
O1 Ho1 O1 134.31(17) 8 . ?
O11 Ho1 C1 149.72(14) . 8 ?
O11 Ho1 C1 74.44(15) 8 8 ?
O3W Ho1 C1 100.66(12) . 8 ?
O2W Ho1 C1 90.26(13) . 8 ?
O2 Ho1 C1 23.64(15) 8 8 ?
O2 Ho1 C1 117.90(15) . 8 ?
O1W Ho1 C1 72.23(11) . 8 ?
O1 Ho1 C1 24.93(13) 8 8 ?
O1 Ho1 C1 141.99(13) . 8 ?
O11 Ho1 C1 74.44(15) . . ?
O11 Ho1 C1 149.72(15) 8 . ?
O3W Ho1 C1 100.66(12) . . ?
O2W Ho1 C1 90.26(13) . . ?
O2 Ho1 C1 117.90(15) 8 . ?
O2 Ho1 C1 23.64(14) . . ?
O1W Ho1 C1 72.23(11) . . ?
O1 Ho1 C1 141.99(13) 8 . ?
O1 Ho1 C1 24.93(13) . . ?
C1 Ho1 C1 133.7(2) 8 . ?
O21 Ho2 O21 75.6(2) 8_565 . ?
O21 Ho2 O12 145.17(15) 8_565 6 ?
O21 Ho2 O12 79.54(16) . 6 ?
O21 Ho2 O12 79.54(16) 8_565 3_454 ?
O21 Ho2 O12 145.17(15) . 3_454 ?
O12 Ho2 O12 109.7(2) 6 3_454 ?
O21 Ho2 O5W 141.28(11) 8_565 . ?
O21 Ho2 O5W 141.28(11) . . ?
O12 Ho2 O5W 70.44(14) 6 . ?
O12 Ho2 O5W 70.44(14) 3_454 . ?
O21 Ho2 O1 72.74(14) 8_565 8_565 ?
O21 Ho2 O1 115.43(15) . 8_565 ?
O12 Ho2 O1 141.12(14) 6 8_565 ?
O12 Ho2 O1 79.04(15) 3_454 8_565 ?
O5W Ho2 O1 77.91(16) . 8_565 ?
O21 Ho2 O1 115.43(15) 8_565 . ?
O21 Ho2 O1 72.74(14) . . ?
O12 Ho2 O1 79.04(15) 6 . ?
O12 Ho2 O1 141.12(14) 3_454 . ?
O5W Ho2 O1 77.91(16) . . ?
O1 Ho2 O1 72.65(19) 8_565 . ?
O21 Ho2 O4W 75.06(19) 8_565 . ?
O21 Ho2 O4W 75.06(19) . . ?
O12 Ho2 O4W 75.22(15) 6 . ?
O12 Ho2 O4W 75.22(15) 3_454 . ?
O5W Ho2 O4W 118.1(3) . . ?
O1 Ho2 O4W 141.71(11) 8_565 . ?
O1 Ho2 O4W 141.71(11) . . ?
C1 O1 Ho2 134.7(4) . . ?
C1 O1 Ho1 83.7(3) . . ?
Ho2 O1 Ho1 141.57(16) . . ?
C1 O2 Ho1 107.1(4) . . ?
O2 C1 O1 120.6(5) . . ?
O2 C1 C2 117.3(5) . . ?
O1 C1 C2 122.0(5) . . ?
O2 C1 Ho1 49.3(3) . . ?
O1 C1 Ho1 71.4(3) . . ?
C2 C1 Ho1 166.4(4) . . ?
C1 C2 C1 117.5(7) . 8_565 ?
C11 O11 Ho1 134.8(4) . . ?
C11 O12 Ho2 140.5(4) . 6_655 ?
O12 C11 O11 124.0(6) . . ?
O12 C11 C12 116.7(6) . . ?
O11 C11 C12 119.2(6) . . ?
C11 C12 C11 112.9(7) 8 . ?
C21 O21 Ho2 134.1(4) . . ?
O22 C21 O21 123.7(6) . . ?
O22 C21 C22 117.4(6) . . ?
O21 C21 C22 118.8(6) . . ?
C21 C22 C21 114.9(7) . 8_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.190

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 294298'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 O18 Sm2'
_chemical_formula_weight         714.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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_space_group_name_Hall  '-C 2yc'
_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                   17.150(2)
_cell_length_b                   12.284(2)
_cell_length_c                   11.144(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.549(13)
_cell_angle_gamma                90.00
_cell_volume                     1861.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8232
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    6.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8232
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         29.99
_reflns_number_total             2708
_reflns_number_gt                2366
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0357P)²+16.9536P] 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         2708
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.001
_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
Sm1 Sm 0.216808(17) 0.351920(18) 0.12023(3) 0.01323(9) Uani 1 1 d . . .
O1 O 0.1648(3) 0.3555(3) 0.2745(5) 0.0250(8) Uani 1 1 d . . .
O2 O 0.2260(3) 0.1683(3) 0.2084(4) 0.0211(7) Uani 1 1 d . . .
O3 O 0.1287(4) 0.3156(4) 0.4280(5) 0.0306(9) Uani 1 1 d . . .
O4 O 0.2004(3) 0.0164(3) 0.2849(5) 0.0312(9) Uani 1 1 d . . .
C1 C 0.1398(4) 0.2889(4) 0.3321(5) 0.0160(9) Uani 1 1 d . . .
C2 C 0.1189(4) 0.1716(4) 0.2793(7) 0.0216(10) Uani 1 1 d . . .
C3 C 0.1878(4) 0.1161(4) 0.2569(5) 0.0170(9) Uani 1 1 d . . .
O11 O 0.0510(3) 0.2575(3) -0.0589(4) 0.0241(8) Uani 1 1 d . . .
O12 O 0.1595(2) 0.2096(3) -0.0917(4) 0.0192(7) Uani 1 1 d . . .
C11 C 0.0757(3) 0.2010(4) -0.1242(5) 0.0150(8) Uani 1 1 d . . .
C12 C 0.0000 0.1251(6) -0.2500 0.0165(12) Uani 1 2 d S . .
O1W O 0.3750(3) 0.3200(4) 0.3832(4) 0.0262(8) Uani 1 1 d . . .
O2W O 0.0858(4) 0.4948(4) 0.0091(7) 0.0480(14) Uani 1 1 d . . .
O3W O 0.1819(4) 0.4368(4) -0.1103(5) 0.0368(11) Uani 1 1 d . . .
H2 H 0.054(5) 0.167(5) 0.185(7) 0.013(14) Uiso 1 1 d . . .
H11 H 0.029(4) 0.074(5) -0.289(7) 0.019(15) Uiso 1 1 d . . .
H1 H 0.119(5) 0.126(6) 0.364(8) 0.029(18) Uiso 1 1 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
Sm1 O4 2.321(4) 4 ?
Sm1 O1 2.371(4) . ?
Sm1 O2 2.427(4) . ?
Sm1 O12 2.448(4) 7 ?
Sm1 O3W 2.484(4) . ?
Sm1 O2W 2.504(5) . ?
Sm1 O1W 2.532(4) . ?
Sm1 O11 2.549(4) . ?
Sm1 O12 2.602(4) . ?
Sm1 C11 2.946(5) . ?
O1 C1 1.265(6) . ?
O2 C3 1.250(6) . ?
O3 C1 1.239(6) . ?
O4 C3 1.250(6) . ?
O4 Sm1 2.321(4) 4_545 ?
C1 C2 1.515(7) . ?
C2 C3 1.511(7) . ?
O11 C11 1.252(6) . ?
O12 C11 1.254(6) . ?
O12 Sm1 2.448(3) 7 ?
C11 C12 1.518(6) . ?
C12 C11 1.518(6) 2_554 ?

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
O4 Sm1 O1 92.87(14) 4 . ?
O4 Sm1 O2 138.93(15) 4 . ?
O1 Sm1 O2 71.54(12) . . ?
O4 Sm1 O12 89.41(14) 4 7 ?
O1 Sm1 O12 146.97(13) . 7 ?
O2 Sm1 O12 85.32(13) . 7 ?
O4 Sm1 O3W 78.50(16) 4 . ?
O1 Sm1 O3W 141.45(14) . . ?
O2 Sm1 O3W 136.41(14) . . ?
O12 Sm1 O3W 71.16(13) 7 . ?
O4 Sm1 O2W 74.38(17) 4 . ?
O1 Sm1 O2W 74.04(15) . . ?
O2 Sm1 O2W 131.97(14) . . ?
O12 Sm1 O2W 137.68(14) 7 . ?
O3W Sm1 O2W 67.43(15) . . ?
O4 Sm1 O1W 71.39(15) 4 . ?
O1 Sm1 O1W 77.00(14) . . ?
O2 Sm1 O1W 68.17(13) . . ?
O12 Sm1 O1W 72.56(12) 7 . ?
O3W Sm1 O1W 132.44(15) . . ?
O2W Sm1 O1W 133.35(18) . . ?
O4 Sm1 O11 146.50(15) 4 . ?
O1 Sm1 O11 80.97(13) . . ?
O2 Sm1 O11 70.13(13) . . ?
O12 Sm1 O11 113.52(12) 7 . ?
O3W Sm1 O11 86.01(15) . . ?
O2W Sm1 O11 72.26(16) . . ?
O1W Sm1 O11 137.14(13) . . ?
O4 Sm1 O12 141.82(13) 4 . ?
O1 Sm1 O12 124.71(12) . . ?
O2 Sm1 O12 68.82(12) . . ?
O12 Sm1 O12 63.43(13) 7 . ?
O3W Sm1 O12 67.89(13) . . ?
O2W Sm1 O12 107.05(17) . . ?
O1W Sm1 O12 119.48(13) . . ?
O11 Sm1 O12 50.16(11) . . ?
O4 Sm1 C11 154.00(14) 4 . ?
O1 Sm1 C11 102.83(14) . . ?
O2 Sm1 C11 66.65(13) . . ?
O12 Sm1 C11 88.51(13) 7 . ?
O3W Sm1 C11 76.31(15) . . ?
O2W Sm1 C11 90.00(17) . . ?
O1W Sm1 C11 132.05(14) . . ?
O11 Sm1 C11 25.02(12) . . ?
O12 Sm1 C11 25.15(12) . . ?
C1 O1 Sm1 138.6(3) . . ?
C3 O2 Sm1 136.9(3) . . ?
C3 O4 Sm1 158.6(4) . 4_545 ?
O3 C1 O1 123.0(5) . . ?
O3 C1 C2 117.6(4) . . ?
O1 C1 C2 119.4(4) . . ?
C3 C2 C1 118.0(4) . . ?
O4 C3 O2 123.7(5) . . ?
O4 C3 C2 115.7(5) . . ?
O2 C3 C2 120.5(4) . . ?
C11 O11 Sm1 95.5(3) . . ?
C11 O12 Sm1 150.2(3) . 7 ?
C11 O12 Sm1 92.9(3) . . ?
Sm1 O12 Sm1 116.57(13) 7 . ?
O11 C11 O12 121.3(4) . . ?
O11 C11 C12 118.4(4) . . ?
O12 C11 C12 120.2(4) . . ?
O11 C11 Sm1 59.5(3) . . ?
O12 C11 Sm1 61.9(2) . . ?
C12 C11 Sm1 177.8(3) . . ?
C11 C12 C11 104.1(6) . 2_554 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.147
_refine_diff_density_min         -2.334
_refine_diff_density_rms         0.436

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 294299'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H22 Ce2 O20'
_chemical_formula_weight         730.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60

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

_cell_length_a                   11.3106(7)
_cell_length_b                   12.6698(12)
_cell_length_c                   14.7397(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2112.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13060
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.07

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13060
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         30.07
_reflns_number_total             3051
_reflns_number_gt                2324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0382P)²+4.9070P] 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     SHELXL
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3051
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_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 0.14940(2) -0.11490(2) -0.507005(16) 0.01069(11) Uani 1 1 d . . .
O1 O 0.3544(3) -0.1173(3) -0.5630(3) 0.0222(8) Uani 1 1 d . . .
O2 O 0.2217(3) 0.0677(3) -0.5320(2) 0.0194(7) Uani 1 1 d . . .
O3 O 0.5366(3) -0.0686(3) -0.5980(3) 0.0330(10) Uani 1 1 d . . .
O4 O 0.3181(3) 0.2117(3) -0.5740(3) 0.0244(8) Uani 1 1 d . . .
C1 C 0.4285(4) -0.0522(4) -0.5956(3) 0.0182(10) Uani 1 1 d . . .
C2 C 0.3818(5) 0.0491(4) -0.6369(4) 0.0240(11) Uani 1 1 d . . .
H1 H 0.4487 0.0923 -0.6548 0.029 Uiso 1 1 calc R . .
H2 H 0.3382 0.0315 -0.6915 0.029 Uiso 1 1 calc R . .
C3 C 0.3026(4) 0.1140(4) -0.5759(3) 0.0137(9) Uani 1 1 d . . .
O11 O 0.1030(4) -0.0867(3) -0.6750(2) 0.0230(8) Uani 1 1 d . . .
O12 O -0.0149(3) 0.0083(3) -0.5918(2) 0.0169(7) Uani 1 1 d . . .
C11 C 0.0298(4) -0.0139(4) -0.6678(3) 0.0161(9) Uani 1 1 d . . .
C12 C 0.0000 0.0514(6) -0.7500 0.0223(16) Uani 1 2 d S . .
H11 H 0.0667 0.0965 -0.7643 0.027 Uiso 0.50 1 calc PR . .
H12 H -0.0667 0.0965 -0.7357 0.027 Uiso 0.50 1 calc PR . .
O1W O 0.2832(3) -0.0663(3) -0.3736(2) 0.0243(8) Uani 1 1 d . . .
O2W O 0.1367(4) -0.2438(3) -0.3783(3) 0.0283(9) Uani 1 1 d . . .
O3W O -0.0526(3) -0.2047(3) -0.5173(2) 0.0209(7) Uani 1 1 d . . .
O4W O 0.3590(4) -0.2552(4) -0.3030(3) 0.0386(11) Uani 1 1 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 O4 2.436(4) 7_655 ?
Ce1 O1 2.461(3) . ?
Ce1 O2 2.481(4) . ?
Ce1 O12 2.502(3) 5_554 ?
Ce1 O2W 2.507(4) . ?
Ce1 O11 2.557(3) . ?
Ce1 O1W 2.557(3) . ?
Ce1 O3W 2.557(4) . ?
Ce1 O12 2.729(3) . ?
Ce1 C11 3.014(5) . ?
O1 C1 1.271(6) . ?
O2 C3 1.265(6) . ?
O3 C1 1.241(6) . ?
O4 C3 1.250(6) . ?
O4 Ce1 2.436(4) 7_665 ?
C1 C2 1.515(7) . ?
C2 C3 1.513(7) . ?
O11 C11 1.245(6) . ?
O12 C11 1.261(6) . ?
O12 Ce1 2.502(3) 5_554 ?
C11 C12 1.505(6) . ?
C12 C11 1.505(6) 4_553 ?

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
O4 Ce1 O1 73.18(12) 7_655 . ?
O4 Ce1 O2 136.95(12) 7_655 . ?
O1 Ce1 O2 69.59(11) . . ?
O4 Ce1 O12 144.52(12) 7_655 5_554 ?
O1 Ce1 O12 140.80(12) . 5_554 ?
O2 Ce1 O12 77.51(11) . 5_554 ?
O4 Ce1 O2W 74.22(13) 7_655 . ?
O1 Ce1 O2W 107.43(13) . . ?
O2 Ce1 O2W 137.61(12) . . ?
O12 Ce1 O2W 82.90(12) 5_554 . ?
O4 Ce1 O11 76.36(12) 7_655 . ?
O1 Ce1 O11 82.53(13) . . ?
O2 Ce1 O11 78.08(12) . . ?
O12 Ce1 O11 111.32(11) 5_554 . ?
O2W Ce1 O11 144.32(13) . . ?
O4 Ce1 O1W 116.07(13) 7_655 . ?
O1 Ce1 O1W 72.75(12) . . ?
O2 Ce1 O1W 72.23(12) . . ?
O12 Ce1 O1W 77.44(12) 5_554 . ?
O2W Ce1 O1W 66.95(12) . . ?
O11 Ce1 O1W 146.40(12) . . ?
O4 Ce1 O3W 73.10(12) 7_655 . ?
O1 Ce1 O3W 144.69(12) . . ?
O2 Ce1 O3W 134.48(11) . . ?
O12 Ce1 O3W 74.43(11) 5_554 . ?
O2W Ce1 O3W 72.79(12) . . ?
O11 Ce1 O3W 79.69(12) . . ?
O1W Ce1 O3W 132.99(11) . . ?
O4 Ce1 O12 115.64(11) 7_655 . ?
O1 Ce1 O12 119.66(11) . . ?
O2 Ce1 O12 67.86(10) . . ?
O12 Ce1 O12 62.85(13) 5_554 . ?
O2W Ce1 O12 132.84(12) . . ?
O11 Ce1 O12 48.47(11) . . ?
O1W Ce1 O12 128.13(11) . . ?
O3W Ce1 O12 67.61(11) . . ?
O4 Ce1 C11 97.58(13) 7_655 . ?
O1 Ce1 C11 99.45(13) . . ?
O2 Ce1 C11 68.59(12) . . ?
O12 Ce1 C11 87.44(12) 5_554 . ?
O2W Ce1 C11 147.78(13) . . ?
O11 Ce1 C11 24.06(12) . . ?
O1W Ce1 C11 140.19(13) . . ?
O3W Ce1 C11 75.01(12) . . ?
O12 Ce1 C11 24.73(11) . . ?
C1 O1 Ce1 137.8(3) . . ?
C3 O2 Ce1 138.4(3) . . ?
C3 O4 Ce1 157.3(3) . 7_665 ?
O3 C1 O1 123.5(5) . . ?
O3 C1 C2 118.3(5) . . ?
O1 C1 C2 118.2(4) . . ?
C3 C2 C1 115.4(4) . . ?
O4 C3 O2 123.4(4) . . ?
O4 C3 C2 117.9(4) . . ?
O2 C3 C2 118.6(4) . . ?
C11 O11 Ce1 99.0(3) . . ?
C11 O12 Ce1 151.8(3) . 5_554 ?
C11 O12 Ce1 90.4(3) . . ?
Ce1 O12 Ce1 117.15(13) 5_554 . ?
O11 C11 O12 120.5(4) . . ?
O11 C11 C12 119.2(4) . . ?
O12 C11 C12 120.2(4) . . ?
O11 C11 Ce1 56.9(2) . . ?
O12 C11 Ce1 64.9(2) . . ?
C12 C11 Ce1 165.2(3) . . ?
C11 C12 C11 113.4(6) . 4_553 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.400
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.239

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1475076'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H16 Ce2 O17'
_chemical_formula_weight         676.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   7.6281(8)
_cell_length_b                   12.8621(13)
_cell_length_c                   8.8824(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.279(8)
_cell_angle_gamma                90
_cell_volume                     854.65(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13633
_cell_measurement_theta_min      3.592
_cell_measurement_theta_max      27.499

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_F_000             644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    5.351
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13633
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.592
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3879
_reflns_number_gt                3671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.9294P] where P=(Fo²+2Fc²)/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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3879
_refine_ls_number_parameters     254
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2256(11) 0.4444(6) 1.1077(10) 0.0088(17) Uani 1 1 d . . . . .
C2 C 0.4056(13) 0.4000(8) 1.1796(11) 0.015(2) Uani 1 1 d . . . . .
H2A H 0.4297 0.4171 1.2881 0.018 Uiso 1 1 calc R U . . .
H2B H 0.3991 0.3249 1.1710 0.018 Uiso 1 1 calc R U . . .
C3 C 0.5608(12) 0.4370(7) 1.1118(10) 0.0114(18) Uani 1 1 d . . . . .
C4 C -0.0616(12) 0.2393(7) 0.9454(11) 0.0124(18) Uani 1 1 d . . . . .
C5 C 0.0134(12) 0.2314(7) 0.8014(11) 0.0139(19) Uani 1 1 d . . . . .
H5A H -0.0242 0.2912 0.7365 0.017 Uiso 1 1 calc R U . . .
H5B H -0.0327 0.1694 0.7451 0.017 Uiso 1 1 calc R U . . .
C6 C 0.2147(13) 0.2268(7) 0.8397(11) 0.0141(19) Uani 1 1 d . . . . .
C7 C -0.3762(13) 0.5845(7) 0.6010(11) 0.0123(19) Uani 1 1 d . . . . .
C8 C -0.2216(13) 0.6160(8) 0.5264(12) 0.014(2) Uani 1 1 d . . . . .
H8A H -0.2452 0.5910 0.4214 0.017 Uiso 1 1 calc R U . . .
H8B H -0.2170 0.6914 0.5229 0.017 Uiso 1 1 calc R U . . .
C9 C -0.0406(13) 0.5761(7) 0.6061(10) 0.0120(19) Uani 1 1 d . . . . .
Ce1 Ce 0.32476(6) 0.47853(4) 0.72465(5) 0.00872(12) Uani 1 1 d . . . . .
Ce2 Ce -0.14207(6) 0.50607(3) 0.95638(5) 0.00856(12) Uani 1 1 d . . . . .
O1 O 0.1841(8) 0.4543(5) 0.9634(7) 0.0127(16) Uani 1 1 d . . . . .
O2 O 0.1160(8) 0.4688(5) 1.1910(7) 0.0135(13) Uani 1 1 d . . . . .
O1W O 0.1626(9) 0.3936(5) 0.4803(7) 0.0138(14) Uani 1 1 d . . . . .
O3 O 0.5396(8) 0.4562(5) 0.9684(7) 0.0110(14) Uani 1 1 d . . . . .
O2W O 0.5904(11) 0.3652(5) 0.6697(9) 0.0258(18) Uani 1 1 d . . . . .
O4 O 0.7125(8) 0.4469(5) 1.1960(8) 0.0141(15) Uani 1 1 d . . . . .
O3W O 0.3498(9) 0.6573(5) 0.8518(8) 0.0165(14) Uani 1 1 d . . . . .
O5 O -0.1428(9) 0.3204(5) 0.9704(8) 0.0175(15) Uani 1 1 d . . . . .
O4W O -0.6087(11) 0.6542(6) 0.2269(9) 0.0228(17) Uani 1 1 d . . . . .
O6 O -0.0351(9) 0.1647(5) 1.0410(7) 0.0141(14) Uani 1 1 d . . . . .
O5W O 0.8101(10) 0.3252(6) 1.4529(8) 0.0161(15) Uani 1 1 d . . . . .
O7 O 0.3029(9) 0.2928(5) 0.7806(8) 0.0140(14) Uani 1 1 d . . . . .
O8 O 0.2908(9) 0.1550(5) 0.9308(7) 0.0138(14) Uani 1 1 d . . . . .
O9 O -0.3576(9) 0.5820(5) 0.7438(8) 0.0140(15) Uani 1 1 d . . . . .
O10 O -0.5214(9) 0.5597(5) 0.5157(7) 0.0129(14) Uani 1 1 d . . . . .
O11 O 0.0984(9) 0.6119(5) 0.5659(7) 0.0134(14) Uani 1 1 d . . . . .
O12 O -0.0277(8) 0.5042(5) 0.7060(7) 0.0107(12) Uani 1 1 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
C1 O2 1.260(10) . ?
C1 O1 1.265(11) . ?
C1 C2 1.508(12) . ?
C1 Ce2 2.971(9) . ?
C2 C3 1.506(13) . ?
C3 O4 1.256(11) . ?
C3 O3 1.276(11) . ?
C3 Ce2 3.009(9) 1_655 ?
C4 O5 1.256(11) . ?
C4 O6 1.271(11) . ?
C4 C5 1.503(13) . ?
C5 C6 1.507(14) . ?
C6 O7 1.259(11) . ?
C6 O8 1.289(12) . ?
C7 O9 1.249(12) . ?
C7 O10 1.255(12) . ?
C7 C8 1.516(14) . ?
C7 Ce1 3.041(10) 1_455 ?
C8 C9 1.513(13) . ?
C9 O11 1.269(12) . ?
C9 O12 1.272(11) . ?
C9 Ce1 3.050(9) . ?
Ce1 O7 2.453(6) . ?
Ce1 O3 2.463(6) . ?
Ce1 O1W 2.527(6) . ?
Ce1 O3W 2.552(7) . ?
Ce1 O1 2.576(6) . ?
Ce1 O10 2.601(7) 1_655 ?
Ce1 O2W 2.618(7) . ?
Ce1 O11 2.638(6) . ?
Ce1 O12 2.682(6) . ?
Ce1 O9 2.741(7) 1_655 ?
Ce1 C7 3.041(10) 1_655 ?
Ce2 O5 2.391(7) . ?
Ce2 O6 2.445(6) 2_557 ?
Ce2 O9 2.451(7) . ?
Ce2 O8 2.531(6) 2_557 ?
Ce2 O3 2.534(6) 1_455 ?
Ce2 O12 2.543(6) . ?
Ce2 O1 2.565(7) . ?
Ce2 O2 2.616(6) . ?
Ce2 O4 2.695(7) 1_455 ?
Ce2 C3 3.009(9) 1_455 ?
O3 Ce2 2.534(6) 1_655 ?
O4 Ce2 2.695(7) 1_655 ?
O6 Ce2 2.445(6) 2_547 ?
O8 Ce2 2.531(6) 2_547 ?
O9 Ce1 2.741(7) 1_455 ?
O10 Ce1 2.601(7) 1_455 ?

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
O2 C1 O1 120.4(8) . . ?
O2 C1 C2 120.0(8) . . ?
O1 C1 C2 119.6(8) . . ?
O2 C1 Ce2 61.5(4) . . ?
O1 C1 Ce2 59.2(4) . . ?
C2 C1 Ce2 173.2(6) . . ?
C3 C2 C1 115.6(8) . . ?
O4 C3 O3 119.8(8) . . ?
O4 C3 C2 119.9(8) . . ?
O3 C3 C2 120.3(8) . . ?
O4 C3 Ce2 63.5(5) . 1_655 ?
O3 C3 Ce2 56.3(4) . 1_655 ?
C2 C3 Ce2 176.3(6) . 1_655 ?
O5 C4 O6 121.9(9) . . ?
O5 C4 C5 119.3(8) . . ?
O6 C4 C5 118.7(8) . . ?
C4 C5 C6 110.5(8) . . ?
O7 C6 O8 122.2(9) . . ?
O7 C6 C5 118.9(9) . . ?
O8 C6 C5 118.9(8) . . ?
O9 C7 O10 121.2(9) . . ?
O9 C7 C8 120.5(8) . . ?
O10 C7 C8 118.3(8) . . ?
O9 C7 Ce1 64.3(5) . 1_455 ?
O10 C7 Ce1 57.9(5) . 1_455 ?
C8 C7 Ce1 168.5(6) . 1_455 ?
C9 C8 C7 114.9(8) . . ?
O11 C9 O12 120.3(8) . . ?
O11 C9 C8 118.8(8) . . ?
O12 C9 C8 120.8(8) . . ?
O11 C9 Ce1 59.3(5) . . ?
O12 C9 Ce1 61.3(5) . . ?
C8 C9 Ce1 171.8(6) . . ?
O7 Ce1 O3 76.6(2) . . ?
O7 Ce1 O1W 73.2(2) . . ?
O3 Ce1 O1W 146.5(2) . . ?
O7 Ce1 O3W 142.2(2) . . ?
O3 Ce1 O3W 74.7(2) . . ?
O1W Ce1 O3W 138.7(2) . . ?
O7 Ce1 O1 70.1(2) . . ?
O3 Ce1 O1 64.8(2) . . ?
O1W Ce1 O1 116.2(2) . . ?
O3W Ce1 O1 75.6(2) . . ?
O7 Ce1 O10 126.4(2) . 1_655 ?
O3 Ce1 O10 111.0(2) . 1_655 ?
O1W Ce1 O10 76.9(2) . 1_655 ?
O3W Ce1 O10 87.1(2) . 1_655 ?
O1 Ce1 O10 162.71(19) . 1_655 ?
O7 Ce1 O2W 65.2(2) . . ?
O3 Ce1 O2W 72.1(2) . . ?
O1W Ce1 O2W 82.3(2) . . ?
O3W Ce1 O2W 126.2(2) . . ?
O1 Ce1 O2W 123.2(2) . . ?
O10 Ce1 O2W 67.5(2) 1_655 . ?
O7 Ce1 O11 132.7(2) . . ?
O3 Ce1 O11 143.0(2) . . ?
O1W Ce1 O11 70.3(2) . . ?
O3W Ce1 O11 68.6(2) . . ?
O1 Ce1 O11 100.6(2) . . ?
O10 Ce1 O11 72.4(2) 1_655 . ?
O2W Ce1 O11 135.4(2) . . ?
O7 Ce1 O12 91.5(2) . . ?
O3 Ce1 O12 123.73(19) . . ?
O1W Ce1 O12 71.6(2) . . ?
O3W Ce1 O12 84.5(2) . . ?
O1 Ce1 O12 59.45(19) . . ?
O10 Ce1 O12 119.57(19) 1_655 . ?
O2W Ce1 O12 149.3(2) . . ?
O11 Ce1 O12 49.0(2) . . ?
O7 Ce1 O9 123.7(2) . 1_655 ?
O3 Ce1 O9 64.8(2) . 1_655 ?
O1W Ce1 O9 122.8(2) . 1_655 ?
O3W Ce1 O9 63.0(2) . 1_655 ?
O1 Ce1 O9 120.9(2) . 1_655 ?
O10 Ce1 O9 48.1(2) 1_655 1_655 ?
O2W Ce1 O9 64.9(2) . 1_655 ?
O11 Ce1 O9 101.3(2) . 1_655 ?
O12 Ce1 O9 143.9(2) . 1_655 ?
O7 Ce1 C7 126.5(2) . 1_655 ?
O3 Ce1 C7 87.3(2) . 1_655 ?
O1W Ce1 C7 99.2(2) . 1_655 ?
O3W Ce1 C7 76.1(2) . 1_655 ?
O1 Ce1 C7 144.5(2) . 1_655 ?
O10 Ce1 C7 24.1(2) 1_655 1_655 ?
O2W Ce1 C7 61.3(2) . 1_655 ?
O11 Ce1 C7 88.5(2) . 1_655 ?
O12 Ce1 C7 137.4(2) . 1_655 ?
O9 Ce1 C7 24.2(2) 1_655 1_655 ?
O7 Ce1 C9 112.2(2) . . ?
O3 Ce1 C9 139.2(2) . . ?
O1W Ce1 C9 67.7(2) . . ?
O3W Ce1 C9 76.5(2) . . ?
O1 Ce1 C9 80.5(2) . . ?
O10 Ce1 C9 95.6(2) 1_655 . ?
O2W Ce1 C9 148.5(3) . . ?
O11 Ce1 C9 24.4(2) . . ?
O12 Ce1 C9 24.6(2) . . ?
O9 Ce1 C9 124.0(2) 1_655 . ?
C7 Ce1 C9 113.0(2) 1_655 . ?
O5 Ce2 O6 147.1(2) . 2_557 ?
O5 Ce2 O9 115.5(2) . . ?
O6 Ce2 O9 87.8(2) 2_557 . ?
O5 Ce2 O8 136.8(2) . 2_557 ?
O6 Ce2 O8 69.8(2) 2_557 2_557 ?
O9 Ce2 O8 73.6(2) . 2_557 ?
O5 Ce2 O3 74.5(2) . 1_455 ?
O6 Ce2 O3 138.0(2) 2_557 1_455 ?
O9 Ce2 O3 68.3(2) . 1_455 ?
O8 Ce2 O3 70.6(2) 2_557 1_455 ?
O5 Ce2 O12 92.3(2) . . ?
O6 Ce2 O12 74.5(2) 2_557 . ?
O9 Ce2 O12 67.9(2) . . ?
O8 Ce2 O12 127.6(2) 2_557 . ?
O3 Ce2 O12 122.0(2) 1_455 . ?
O5 Ce2 O1 75.6(2) . . ?
O6 Ce2 O1 71.6(2) 2_557 . ?
O9 Ce2 O1 128.6(2) . . ?
O8 Ce2 O1 134.0(2) 2_557 . ?
O3 Ce2 O1 150.1(2) 1_455 . ?
O12 Ce2 O1 61.44(19) . . ?
O5 Ce2 O2 77.6(2) . . ?
O6 Ce2 O2 79.4(2) 2_557 . ?
O9 Ce2 O2 166.8(2) . . ?
O8 Ce2 O2 98.6(2) 2_557 . ?
O3 Ce2 O2 119.9(2) 1_455 . ?
O12 Ce2 O2 111.20(19) . . ?
O1 Ce2 O2 50.03(19) . . ?
O5 Ce2 O4 70.8(2) . 1_455 ?
O6 Ce2 O4 122.7(2) 2_557 1_455 ?
O9 Ce2 O4 113.8(2) . 1_455 ?
O8 Ce2 O4 67.4(2) 2_557 1_455 ?
O3 Ce2 O4 49.42(18) 1_455 1_455 ?
O12 Ce2 O4 162.29(19) . 1_455 ?
O1 Ce2 O4 117.0(2) . 1_455 ?
O2 Ce2 O4 71.39(19) . 1_455 ?
O5 Ce2 C1 73.8(2) . . ?
O6 Ce2 C1 75.4(2) 2_557 . ?
O9 Ce2 C1 152.4(2) . . ?
O8 Ce2 C1 118.6(2) 2_557 . ?
O3 Ce2 C1 137.8(2) 1_455 . ?
O12 Ce2 C1 86.5(2) . . ?
O1 Ce2 C1 25.1(2) . . ?
O2 Ce2 C1 25.0(2) . . ?
O4 Ce2 C1 93.7(2) 1_455 . ?
O5 Ce2 C3 70.8(2) . 1_455 ?
O6 Ce2 C3 135.0(2) 2_557 1_455 ?
O9 Ce2 C3 91.1(2) . 1_455 ?
O8 Ce2 C3 66.8(2) 2_557 1_455 ?
O3 Ce2 C3 24.8(2) 1_455 1_455 ?
O12 Ce2 C3 144.7(2) . 1_455 ?
O1 Ce2 C3 136.6(2) . 1_455 ?
O2 Ce2 C3 95.6(2) . 1_455 ?
O4 Ce2 C3 24.7(2) 1_455 1_455 ?
C1 Ce2 C3 116.3(2) . 1_455 ?
C1 O1 Ce2 95.8(5) . . ?
C1 O1 Ce1 141.7(5) . . ?
Ce2 O1 Ce1 120.4(2) . . ?
C1 O2 Ce2 93.5(5) . . ?
C3 O3 Ce1 146.3(6) . . ?
C3 O3 Ce2 99.0(5) . 1_655 ?
Ce1 O3 Ce2 114.3(2) . 1_655 ?
C3 O4 Ce2 91.8(5) . 1_655 ?
C4 O5 Ce2 144.5(6) . . ?
C4 O6 Ce2 130.7(6) . 2_547 ?
C6 O7 Ce1 143.4(6) . . ?
C6 O8 Ce2 127.5(6) . 2_547 ?
C7 O9 Ce2 135.9(6) . . ?
C7 O9 Ce1 91.5(6) . 1_455 ?
Ce2 O9 Ce1 107.8(2) . 1_455 ?
C7 O10 Ce1 98.0(6) . 1_455 ?
C9 O11 Ce1 96.3(5) . . ?
C9 O12 Ce2 127.6(6) . . ?
C9 O12 Ce1 94.2(5) . . ?
Ce2 O12 Ce1 117.3(2) . . ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.184

_shelxl_version_number           2013-4

