# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1037093'
_audit_update_record             
;
2014-12-02 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C31 H29 Nd2 O18'
_chemical_formula_sum            'C31 H29 Nd2 O18'
_chemical_formula_weight         978.02

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'
Nd Nd -0.1943 3.0179 '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/n

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

_cell_length_a                   14.5952(12)
_cell_length_b                   16.7329(11)
_cell_length_c                   19.5713(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.344(3)
_cell_angle_gamma                90.00
_cell_volume                     4562.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    38935
_cell_measurement_theta_min      4.937
_cell_measurement_theta_max      54.667

_exptl_crystal_description       block
_exptl_crystal_colour            Light-purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1916
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_T_max  0.6303
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            34722
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8938
_reflns_number_gt                6727
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0619P)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         8938
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
C1 C 0.8656(4) 0.3253(3) 0.8871(4) 0.0370(15) Uani 1 1 d . . .
C2 C 0.9466(4) 0.2978(3) 0.9422(3) 0.0339(13) Uani 1 1 d . . .
H2 H 1.0075 0.3046 0.9371 0.041 Uiso 1 1 calc R . .
C3 C 0.9376(5) 0.2603(4) 1.0048(4) 0.0439(15) Uani 1 1 d . . .
C4 C 0.8457(5) 0.2483(4) 1.0093(3) 0.0409(15) Uani 1 1 d . . .
H4 H 0.8377 0.2214 1.0487 0.049 Uiso 1 1 calc R . .
C5 C 0.7647(4) 0.2756(4) 0.9561(4) 0.0432(16) Uani 1 1 d . . .
C6 C 0.7723(4) 0.3136(4) 0.8939(4) 0.0399(15) Uani 1 1 d . . .
H6 H 0.7179 0.3305 0.8583 0.048 Uiso 1 1 calc R . .
C7 C 0.8728(4) 0.3715(3) 0.8236(4) 0.0345(14) Uani 1 1 d . . .
C8 C 1.0204(5) 0.2247(4) 1.0599(4) 0.0508(17) Uani 1 1 d . . .
C9 C 0.6687(5) 0.2619(4) 0.9634(3) 0.0410(15) Uani 1 1 d . . .
C10 C 0.5914(4) 0.2521(4) 0.9704(4) 0.0402(15) Uani 1 1 d . . .
C11 C 0.4963(5) 0.2506(4) 0.9778(4) 0.0455(16) Uani 1 1 d . . .
C12 C 0.4842(4) 0.2175(4) 1.0418(3) 0.0387(14) Uani 1 1 d . . .
H12 H 0.5363 0.1948 1.0760 0.046 Uiso 1 1 calc R . .
C13 C 0.3938(4) 0.2190(4) 1.0532(4) 0.0451(16) Uani 1 1 d . . .
C14 C 0.3144(4) 0.2534(4) 1.0053(4) 0.0422(15) Uani 1 1 d . . .
H14 H 0.2555 0.2546 1.0145 0.051 Uiso 1 1 calc R . .
C15 C 0.3254(4) 0.2871(4) 0.9408(3) 0.0384(14) Uani 1 1 d . . .
C16 C 0.4150(4) 0.2850(4) 0.9298(4) 0.0447(16) Uani 1 1 d . . .
H16 H 0.4214 0.3077 0.8881 0.054 Uiso 1 1 calc R . .
C17 C 0.3834(5) 0.1866(4) 1.1209(4) 0.0472(16) Uani 1 1 d . . .
C18 C 1.2436(4) 0.3228(4) 0.8858(4) 0.0457(17) Uani 1 1 d . . .
C19 C 0.5436(5) 0.4921(4) 0.7896(3) 0.0410(15) Uani 1 1 d . . .
C20 C 0.5363(5) 0.4729(4) 0.8587(3) 0.0385(15) Uani 1 1 d . . .
H20 H 0.5561 0.4226 0.8777 0.046 Uiso 1 1 calc R . .
C21 C 0.5006(5) 0.5267(3) 0.8985(3) 0.0361(14) Uani 1 1 d . . .
C22 C 0.4684(5) 0.6002(4) 0.8681(3) 0.0435(15) Uani 1 1 d . . .
H22 H 0.4424 0.6360 0.8936 0.052 Uiso 1 1 calc R . .
C23 C 0.4739(5) 0.6229(4) 0.7992(4) 0.0448(16) Uani 1 1 d . . .
C24 C 0.5106(5) 0.5696(4) 0.7606(4) 0.0467(16) Uani 1 1 d . . .
H24 H 0.5141 0.5838 0.7155 0.056 Uiso 1 1 calc R . .
C25 C 0.5823(4) 0.4373(4) 0.7433(4) 0.0423(15) Uani 1 1 d . . .
C26 C 1.0533(5) 0.2027(4) 0.7334(4) 0.0491(17) Uani 1 1 d . . .
C27 C 0.4999(5) 0.5080(3) 0.9709(3) 0.0397(15) Uani 1 1 d . . .
C28 C 0.7017(6) 0.4428(4) 0.5073(3) 0.0502(18) Uani 1 1 d . . .
H28A H 0.7676 0.4583 0.5170 0.075 Uiso 1 1 calc R . .
H28B H 0.6609 0.4845 0.4812 0.075 Uiso 1 1 calc R . .
H28C H 0.6902 0.3946 0.4794 0.075 Uiso 1 1 calc R . .
C29 C 0.7433(4) 0.1444(3) 0.7384(4) 0.0353(14) Uani 1 1 d . . .
H29A H 0.7428 0.1201 0.6939 0.053 Uiso 1 1 calc R . .
H29B H 0.7188 0.1072 0.7660 0.053 Uiso 1 1 calc R . .
H29C H 0.8078 0.1590 0.7646 0.053 Uiso 1 1 calc R . .
C30 C 1.1281(4) 0.5541(3) 0.8817(3) 0.0356(14) Uani 1 1 d . . .
H30A H 1.0867 0.5391 0.9095 0.053 Uiso 1 1 calc R . .
H30B H 1.1103 0.6062 0.8614 0.053 Uiso 1 1 calc R . .
H30C H 1.1934 0.5553 0.9119 0.053 Uiso 1 1 calc R . .
C31 C 1.1352(7) 0.4990(5) 0.6315(4) 0.069(2) Uani 1 1 d . . .
H31A H 1.0688 0.5097 0.6073 0.104 Uiso 1 1 calc R . .
H31B H 1.1668 0.4828 0.5972 0.104 Uiso 1 1 calc R . .
H31C H 1.1652 0.5464 0.6556 0.104 Uiso 1 1 calc R . .
Nd1 Nd 0.67618(2) 0.34308(2) 0.668850(18) 0.03779(12) Uani 1 1 d . . .
Nd2 Nd 1.07771(2) 0.36419(2) 0.770860(18) 0.03854(12) Uani 1 1 d . . .
O1 O 0.7993(3) 0.3846(3) 0.7733(2) 0.0381(10) Uani 1 1 d . . .
O2 O 0.9571(3) 0.3885(3) 0.8213(2) 0.0443(11) Uani 1 1 d . . .
O3 O 1.1056(3) 0.2429(3) 1.0614(2) 0.0483(11) Uani 1 1 d . . .
O4 O 1.0062(3) 0.1814(3) 1.1061(2) 0.0396(10) Uani 1 1 d . . .
O5 O 0.4500(4) 0.1389(3) 1.1624(2) 0.0511(12) Uani 1 1 d . . .
O6 O 0.3077(3) 0.2058(3) 1.1403(3) 0.0470(11) Uani 1 1 d . . .
O7 O 1.1661(3) 0.3254(3) 0.8974(2) 0.0482(11) Uani 1 1 d . . .
O8 O 1.2459(3) 0.3475(3) 0.8276(3) 0.0521(12) Uani 1 1 d . . .
O9 O 0.5906(3) 0.3643(3) 0.7611(2) 0.0407(11) Uani 1 1 d . . .
O10 O 0.6147(3) 0.4660(2) 0.6962(2) 0.0472(11) Uani 1 1 d . . .
O11 O 1.0231(4) 0.2297(3) 0.7792(3) 0.0521(12) Uani 1 1 d . . .
O12 O 1.1151(4) 0.2448(3) 0.7098(3) 0.0541(12) Uani 1 1 d . . .
O13 O 0.6811(4) 0.4291(3) 0.5737(3) 0.0555(13) Uani 1 1 d . . .
O14 O 0.6819(3) 0.2170(2) 0.7240(3) 0.0519(12) Uani 1 1 d . . .
H14X H 0.6639 0.2277 0.7604 0.062 Uiso 1 1 d R . .
O15 O 1.1185(3) 0.4926(2) 0.8207(2) 0.0450(11) Uani 1 1 d . . .
H15X H 1.1353 0.5039 0.7832 0.054 Uiso 1 1 d R . .
O16 O 1.1429(4) 0.4308(3) 0.6872(3) 0.0600(14) Uani 1 1 d . . .
H16X H 1.0940 0.4007 0.6735 0.072 Uiso 1 1 d R . .
O1W O 0.5222(14) 0.5082(13) 0.5171(9) 0.059(5) Uani 0.30 1 d P . .
H1Y H 0.5588 0.4890 0.5572 0.070 Uiso 0.30 1 d PR . .
H1X H 0.5306 0.5585 0.5163 0.070 Uiso 0.30 1 d PR . .
O2W O 0.7120(13) 0.0711(11) 0.8911(9) 0.073(5) Uani 0.30 1 d P . .
H2X H 0.6713 0.0331 0.8785 0.088 Uiso 0.30 1 d PR . .
H2Y H 0.7117 0.0896 0.9323 0.088 Uiso 0.30 1 d PR . .
O3W O 0.3370(10) 0.4281(9) 0.7305(9) 0.086(5) Uani 0.40 1 d P . .
H3X H 0.3761 0.3899 0.7478 0.103 Uiso 0.40 1 d PR . .
H3Y H 0.3685 0.4717 0.7345 0.103 Uiso 0.40 1 d PR . .
O4W O 0.3816(12) 0.1605(10) 0.7840(11) 0.067(5) Uani 0.30 1 d P . .
H4Y H 0.3733 0.2099 0.7735 0.080 Uiso 0.30 1 d PR . .
H4X H 0.4163 0.1395 0.7604 0.080 Uiso 0.30 1 d PR . .
O5W O 0.0761(12) 0.4202(10) 0.1271(9) 0.062(5) Uani 0.30 1 d P . .
H5X H 0.0656 0.3811 0.0974 0.074 Uiso 0.30 1 d PR . .
H5Y H 0.1188 0.4508 0.1193 0.074 Uiso 0.30 1 d PR . .
O6W O 0.2459(9) 0.4512(8) 0.0600(7) 0.076(4) Uani 0.40 1 d P . .
H6X H 0.2849 0.4858 0.0855 0.091 Uiso 0.40 1 d PR . .
H6Y H 0.2763 0.4079 0.0592 0.091 Uiso 0.40 1 d PR . .


_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 C2 1.418(9) . ?
C1 C6 1.421(7) . ?
C1 C7 1.495(8) . ?
C2 C3 1.417(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(8) . ?
C3 C8 1.485(10) . ?
C4 C5 1.399(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(9) . ?
C5 C9 1.469(8) . ?
C6 H6 0.9300 . ?
C7 O1 1.241(7) . ?
C7 O2 1.276(7) . ?
C8 O4 1.223(8) . ?
C8 O3 1.272(8) . ?
C8 Nd1 2.847(8) 4_666 ?
C9 C10 1.186(8) . ?
C10 C11 1.438(8) . ?
C11 C16 1.398(10) . ?
C11 C12 1.429(9) . ?
C12 C13 1.402(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(9) . ?
C13 C17 1.482(9) . ?
C14 C15 1.434(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(7) . ?
C15 C18 1.474(9) 1_455 ?
C16 H16 0.9300 . ?
C17 O6 1.311(8) . ?
C17 O5 1.330(8) . ?
C18 O7 1.218(7) . ?
C18 O8 1.221(8) . ?
C18 C15 1.474(9) 1_655 ?
C18 Nd2 2.855(7) . ?
C19 C20 1.425(8) . ?
C19 C24 1.439(9) . ?
C19 C25 1.512(9) . ?
C20 C21 1.389(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(8) . ?
C21 C27 1.455(8) . ?
C22 C23 1.426(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(9) . ?
C23 C26 1.483(9) 2_656 ?
C24 H24 0.9300 . ?
C25 O10 1.250(7) . ?
C25 O9 1.266(7) . ?
C25 Nd1 2.770(7) . ?
C26 O11 1.199(8) . ?
C26 O12 1.333(8) . ?
C26 C23 1.483(9) 2_646 ?
C26 Nd2 2.795(6) . ?
C27 C27 1.168(11) 3_667 ?
C28 O13 1.436(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O14 1.485(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O15 1.552(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O16 1.559(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Nd1 O6 2.303(4) 4_665 ?
Nd1 O14 2.359(4) . ?
Nd1 O10 2.369(4) . ?
Nd1 O13 2.372(4) . ?
Nd1 O1 2.387(4) . ?
Nd1 O4 2.452(4) 4_565 ?
Nd1 O3 2.503(5) 4_565 ?
Nd1 O9 2.509(4) . ?
Nd1 C8 2.847(8) 4_565 ?
Nd2 O2 2.297(4) . ?
Nd2 O15 2.361(4) . ?
Nd2 O5 2.372(5) 4_665 ?
Nd2 O8 2.390(5) . ?
Nd2 O16 2.400(5) . ?
Nd2 O11 2.410(5) . ?
Nd2 O12 2.472(4) . ?
Nd2 O7 2.512(5) . ?
Nd2 H15X 2.4724 . ?
Nd2 H16X 2.0813 . ?
O3 Nd1 2.503(5) 4_666 ?
O4 Nd1 2.452(4) 4_666 ?
O5 Nd2 2.372(5) 4_566 ?
O6 Nd1 2.303(4) 4_566 ?
O14 H14X 0.8501 . ?
O15 H15X 0.8612 . ?
O16 H16X 0.8499 . ?
O1W O1W 0.83(3) 3_666 ?
O1W H1Y 0.8673 . ?
O1W H1X 0.8510 . ?
O2W H2X 0.8556 . ?
O2W H2Y 0.8638 . ?
O3W H3X 0.8568 . ?
O3W H3Y 0.8529 . ?
O4W H4Y 0.8521 . ?
O4W H4X 0.8560 . ?
O5W H5X 0.8583 . ?
O5W H5Y 0.8540 . ?
O6W H6X 0.8598 . ?
O6W H6Y 0.8526 . ?

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
C2 C1 C6 119.3(6) . . ?
C2 C1 C7 123.4(5) . . ?
C6 C1 C7 117.1(5) . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 117.4(6) . . ?
C4 C3 C8 119.3(6) . . ?
C2 C3 C8 122.8(6) . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 C9 119.7(6) . . ?
C6 C5 C9 118.6(6) . . ?
C5 C6 C1 117.8(6) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
O1 C7 O2 123.3(6) . . ?
O1 C7 C1 119.5(5) . . ?
O2 C7 C1 116.9(5) . . ?
O4 C8 O3 120.4(7) . . ?
O4 C8 C3 119.6(6) . . ?
O3 C8 C3 119.9(6) . . ?
O4 C8 Nd1 59.0(4) . 4_666 ?
O3 C8 Nd1 61.5(4) . 4_666 ?
C3 C8 Nd1 178.3(5) . 4_666 ?
C10 C9 C5 178.6(8) . . ?
C9 C10 C11 173.1(7) . . ?
C16 C11 C12 116.5(5) . . ?
C16 C11 C10 125.2(6) . . ?
C12 C11 C10 118.1(6) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 122.7(6) . . ?
C14 C13 C17 118.1(5) . . ?
C12 C13 C17 119.2(6) . . ?
C13 C14 C15 118.1(5) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 C18 119.6(6) . 1_455 ?
C14 C15 C18 121.6(5) . 1_455 ?
C15 C16 C11 123.8(6) . . ?
C15 C16 H16 118.1 . . ?
C11 C16 H16 118.1 . . ?
O6 C17 O5 119.7(6) . . ?
O6 C17 C13 119.3(6) . . ?
O5 C17 C13 121.0(6) . . ?
O7 C18 O8 116.5(7) . . ?
O7 C18 C15 118.3(6) . 1_655 ?
O8 C18 C15 125.2(6) . 1_655 ?
O7 C18 Nd2 61.4(4) . . ?
O8 C18 Nd2 55.7(4) . . ?
C15 C18 Nd2 170.1(5) 1_655 . ?
C20 C19 C24 117.8(6) . . ?
C20 C19 C25 125.3(6) . . ?
C24 C19 C25 116.9(5) . . ?
C21 C20 C19 122.2(6) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C22 C21 C20 118.1(5) . . ?
C22 C21 C27 120.5(5) . . ?
C20 C21 C27 121.4(5) . . ?
C21 C22 C23 122.3(6) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 C26 116.4(6) . 2_656 ?
C22 C23 C26 124.3(6) . 2_656 ?
C23 C24 C19 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O10 C25 O9 123.3(6) . . ?
O10 C25 C19 119.9(6) . . ?
O9 C25 C19 116.2(5) . . ?
O10 C25 Nd1 58.4(3) . . ?
O9 C25 Nd1 64.8(3) . . ?
C19 C25 Nd1 172.7(5) . . ?
O11 C26 O12 119.9(6) . . ?
O11 C26 C23 123.4(6) . 2_646 ?
O12 C26 C23 116.6(6) . 2_646 ?
O11 C26 Nd2 59.1(3) . . ?
O12 C26 Nd2 62.2(3) . . ?
C23 C26 Nd2 168.8(5) 2_646 . ?
C27 C27 C21 178.9(9) 3_667 . ?
O13 C28 H28A 109.5 . . ?
O13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 C30 H30A 109.5 . . ?
O15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O16 C31 H31A 109.5 . . ?
O16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 Nd1 O14 82.82(15) 4_665 . ?
O6 Nd1 O10 139.69(15) 4_665 . ?
O14 Nd1 O10 129.59(15) . . ?
O6 Nd1 O13 78.62(17) 4_665 . ?
O14 Nd1 O13 153.69(16) . . ?
O10 Nd1 O13 75.68(16) . . ?
O6 Nd1 O1 80.90(15) 4_665 . ?
O14 Nd1 O1 87.32(16) . . ?
O10 Nd1 O1 78.06(15) . . ?
O13 Nd1 O1 107.75(16) . . ?
O6 Nd1 O4 127.69(16) 4_665 4_565 ?
O14 Nd1 O4 88.41(15) . 4_565 ?
O10 Nd1 O4 82.13(15) . 4_565 ?
O13 Nd1 O4 88.34(16) . 4_565 ?
O1 Nd1 O4 150.23(13) . 4_565 ?
O6 Nd1 O3 75.90(16) 4_665 4_565 ?
O14 Nd1 O3 79.63(16) . 4_565 ?
O10 Nd1 O3 126.89(16) . 4_565 ?
O13 Nd1 O3 77.88(16) . 4_565 ?
O1 Nd1 O3 154.56(14) . 4_565 ?
O4 Nd1 O3 51.80(14) 4_565 4_565 ?
O6 Nd1 O9 148.73(16) 4_665 . ?
O14 Nd1 O9 75.81(15) . . ?
O10 Nd1 O9 53.89(14) . . ?
O13 Nd1 O9 128.12(16) . . ?
O1 Nd1 O9 75.61(13) . . ?
O4 Nd1 O9 74.78(14) 4_565 . ?
O3 Nd1 O9 121.19(14) 4_565 . ?
O6 Nd1 C25 155.24(18) 4_665 . ?
O14 Nd1 C25 102.95(17) . . ?
O10 Nd1 C25 26.72(16) . . ?
O13 Nd1 C25 101.71(18) . . ?
O1 Nd1 C25 75.41(16) . . ?
O4 Nd1 C25 76.89(17) 4_565 . ?
O3 Nd1 C25 128.67(17) 4_565 . ?
O9 Nd1 C25 27.18(16) . . ?
O6 Nd1 C8 102.38(19) 4_665 4_565 ?
O14 Nd1 C8 84.14(18) . 4_565 ?
O10 Nd1 C8 104.07(19) . 4_565 ?
O13 Nd1 C8 81.83(18) . 4_565 ?
O1 Nd1 C8 170.37(17) . 4_565 ?
O4 Nd1 C8 25.31(16) 4_565 4_565 ?
O3 Nd1 C8 26.51(17) 4_565 4_565 ?
O9 Nd1 C8 97.91(17) . 4_565 ?
C25 Nd1 C8 102.2(2) . 4_565 ?
O2 Nd2 O15 78.03(16) . . ?
O2 Nd2 O5 83.68(17) . 4_665 ?
O15 Nd2 O5 115.05(15) . 4_665 ?
O2 Nd2 O8 129.29(16) . . ?
O15 Nd2 O8 79.44(16) . . ?
O5 Nd2 O8 146.93(17) 4_665 . ?
O2 Nd2 O16 136.18(16) . . ?
O15 Nd2 O16 75.88(16) . . ?
O5 Nd2 O16 76.43(18) 4_665 . ?
O8 Nd2 O16 79.06(18) . . ?
O2 Nd2 O11 79.91(16) . . ?
O15 Nd2 O11 150.43(16) . . ?
O5 Nd2 O11 81.54(16) 4_665 . ?
O8 Nd2 O11 100.03(17) . . ?
O16 Nd2 O11 133.40(17) . . ?
O2 Nd2 O12 131.26(16) . . ?
O15 Nd2 O12 150.50(16) . . ?
O5 Nd2 O12 77.16(17) 4_665 . ?
O8 Nd2 O12 77.64(16) . . ?
O16 Nd2 O12 81.72(16) . . ?
O11 Nd2 O12 53.36(16) . . ?
O2 Nd2 O7 81.72(15) . . ?
O15 Nd2 O7 80.56(15) . . ?
O5 Nd2 O7 155.81(16) 4_665 . ?
O8 Nd2 O7 50.01(15) . . ?
O16 Nd2 O7 126.93(17) . . ?
O11 Nd2 O7 76.99(15) . . ?
O12 Nd2 O7 98.37(16) . . ?
O2 Nd2 C26 103.28(18) . . ?
O15 Nd2 C26 170.0(2) . . ?
O5 Nd2 C26 74.9(2) 4_665 . ?
O8 Nd2 C26 92.41(19) . . ?
O16 Nd2 C26 108.44(19) . . ?
O11 Nd2 C26 25.27(17) . . ?
O12 Nd2 C26 28.47(17) . . ?
O7 Nd2 C26 89.80(19) . . ?
O2 Nd2 C18 106.41(17) . . ?
O15 Nd2 C18 81.10(18) . . ?
O5 Nd2 C18 162.85(18) 4_665 . ?
O8 Nd2 C18 24.96(16) . . ?
O16 Nd2 C18 103.58(19) . . ?
O11 Nd2 C18 86.56(18) . . ?
O12 Nd2 C18 85.83(18) . . ?
O7 Nd2 C18 25.21(16) . . ?
C26 Nd2 C18 89.1(2) . . ?
O2 Nd2 H15X 94.2 . . ?
O15 Nd2 H15X 20.4 . . ?
O5 Nd2 H15X 105.2 4_665 . ?
O8 Nd2 H15X 78.0 . . ?
O16 Nd2 H15X 55.6 . . ?
O11 Nd2 H15X 170.6 . . ?
O12 Nd2 H15X 133.9 . . ?
O7 Nd2 H15X 95.1 . . ?
C26 Nd2 H15X 162.4 . . ?
C18 Nd2 H15X 88.2 . . ?
O2 Nd2 H16X 130.8 . . ?
O15 Nd2 H16X 91.6 . . ?
O5 Nd2 H16X 57.4 4_665 . ?
O8 Nd2 H16X 94.5 . . ?
O16 Nd2 H16X 20.3 . . ?
O11 Nd2 H16X 117.8 . . ?
O12 Nd2 H16X 72.1 . . ?
O7 Nd2 H16X 144.4 . . ?
C26 Nd2 H16X 94.8 . . ?
C18 Nd2 H16X 119.4 . . ?
H15X Nd2 H16X 71.5 . . ?
C7 O1 Nd1 151.7(4) . . ?
C7 O2 Nd2 147.8(4) . . ?
C8 O3 Nd1 92.0(4) . 4_666 ?
C8 O4 Nd1 95.7(4) . 4_666 ?
C17 O5 Nd2 142.7(4) . 4_566 ?
C17 O6 Nd1 145.0(4) . 4_566 ?
C18 O7 Nd2 93.3(4) . . ?
C18 O8 Nd2 99.4(4) . . ?
C25 O9 Nd1 88.0(4) . . ?
C25 O10 Nd1 94.9(4) . . ?
C26 O11 Nd2 95.6(4) . . ?
C26 O12 Nd2 89.3(4) . . ?
C28 O13 Nd1 150.5(4) . . ?
C29 O14 Nd1 139.1(3) . . ?
C29 O14 H14X 109.5 . . ?
Nd1 O14 H14X 102.5 . . ?
C30 O15 Nd2 151.1(3) . . ?
C30 O15 H15X 121.7 . . ?
Nd2 O15 H15X 87.2 . . ?
C31 O16 Nd2 149.0(5) . . ?
C31 O16 H16X 109.5 . . ?
Nd2 O16 H16X 58.2 . . ?
O1W O1W H1Y 136.9 3_666 . ?
O1W O1W H1X 113.2 3_666 . ?
H1Y O1W H1X 109.3 . . ?
H2X O2W H2Y 109.8 . . ?
H3X O3W H3Y 108.9 . . ?
H4Y O4W H4X 109.4 . . ?
H5X O5W H5Y 109.2 . . ?
H6X O6W H6Y 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(9) . . . . ?
C7 C1 C2 C3 174.3(6) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
C1 C2 C3 C8 174.4(6) . . . . ?
C2 C3 C4 C5 -3.2(9) . . . . ?
C8 C3 C4 C5 -175.4(6) . . . . ?
C3 C4 C5 C6 2.8(10) . . . . ?
C3 C4 C5 C9 -179.7(6) . . . . ?
C4 C5 C6 C1 -1.5(10) . . . . ?
C9 C5 C6 C1 -179.0(6) . . . . ?
C2 C1 C6 C5 0.7(9) . . . . ?
C7 C1 C6 C5 -175.2(6) . . . . ?
C2 C1 C7 O1 170.8(6) . . . . ?
C6 C1 C7 O1 -13.5(9) . . . . ?
C2 C1 C7 O2 -2.3(9) . . . . ?
C6 C1 C7 O2 173.4(5) . . . . ?
C4 C3 C8 O4 4.3(10) . . . . ?
C2 C3 C8 O4 -167.4(6) . . . . ?
C4 C3 C8 O3 -171.7(6) . . . . ?
C2 C3 C8 O3 16.6(10) . . . . ?
C4 C3 C8 Nd1 -31(17) . . . 4_666 ?
C2 C3 C8 Nd1 157(16) . . . 4_666 ?
C4 C5 C9 C10 77(31) . . . . ?
C6 C5 C9 C10 -106(31) . . . . ?
C5 C9 C10 C11 48(35) . . . . ?
C9 C10 C11 C16 52(6) . . . . ?
C9 C10 C11 C12 -122(6) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
C10 C11 C12 C13 176.3(6) . . . . ?
C11 C12 C13 C14 -1.6(10) . . . . ?
C11 C12 C13 C17 -178.1(6) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C17 C13 C14 C15 178.0(6) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C13 C14 C15 C18 178.1(6) . . . 1_455 ?
C14 C15 C16 C11 0.8(10) . . . . ?
C18 C15 C16 C11 -178.3(6) 1_455 . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
C10 C11 C16 C15 -175.6(6) . . . . ?
C14 C13 C17 O6 -14.2(10) . . . . ?
C12 C13 C17 O6 162.5(6) . . . . ?
C14 C13 C17 O5 166.3(6) . . . . ?
C12 C13 C17 O5 -17.1(10) . . . . ?
C24 C19 C20 C21 -1.3(10) . . . . ?
C25 C19 C20 C21 179.5(6) . . . . ?
C19 C20 C21 C22 2.2(10) . . . . ?
C19 C20 C21 C27 -175.7(6) . . . . ?
C20 C21 C22 C23 -2.1(10) . . . . ?
C27 C21 C22 C23 175.8(6) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C21 C22 C23 C26 -175.6(7) . . . 2_656 ?
C22 C23 C24 C19 -0.3(11) . . . . ?
C26 C23 C24 C19 176.8(6) 2_656 . . . ?
C20 C19 C24 C23 0.3(10) . . . . ?
C25 C19 C24 C23 179.6(6) . . . . ?
C20 C19 C25 O10 -156.8(6) . . . . ?
C24 C19 C25 O10 24.0(9) . . . . ?
C20 C19 C25 O9 14.7(10) . . . . ?
C24 C19 C25 O9 -164.5(6) . . . . ?
C20 C19 C25 Nd1 -82(4) . . . . ?
C24 C19 C25 Nd1 99(4) . . . . ?
C22 C21 C27 C27 -171(100) . . . 3_667 ?
C20 C21 C27 C27 7(58) . . . 3_667 ?
O10 C25 Nd1 O6 75.0(6) . . . 4_665 ?
O9 C25 Nd1 O6 -104.2(5) . . . 4_665 ?
C19 C25 Nd1 O6 -4(4) . . . 4_665 ?
O10 C25 Nd1 O14 176.1(4) . . . . ?
O9 C25 Nd1 O14 -3.1(4) . . . . ?
C19 C25 Nd1 O14 97(4) . . . . ?
O9 C25 Nd1 O10 -179.2(6) . . . . ?
C19 C25 Nd1 O10 -79(3) . . . . ?
O10 C25 Nd1 O13 -13.1(4) . . . . ?
O9 C25 Nd1 O13 167.6(3) . . . . ?
C19 C25 Nd1 O13 -92(4) . . . . ?
O10 C25 Nd1 O1 92.4(4) . . . . ?
O9 C25 Nd1 O1 -86.8(4) . . . . ?
C19 C25 Nd1 O1 13(4) . . . . ?
O10 C25 Nd1 O4 -98.6(4) . . . 4_565 ?
O9 C25 Nd1 O4 82.1(4) . . . 4_565 ?
C19 C25 Nd1 O4 -178(4) . . . 4_565 ?
O10 C25 Nd1 O3 -96.9(4) . . . 4_565 ?
O9 C25 Nd1 O3 83.9(4) . . . 4_565 ?
C19 C25 Nd1 O3 -176(3) . . . 4_565 ?
O10 C25 Nd1 O9 179.2(6) . . . . ?
C19 C25 Nd1 O9 100(4) . . . . ?
O10 C25 Nd1 C8 -97.2(4) . . . 4_565 ?
O9 C25 Nd1 C8 83.6(4) . . . 4_565 ?
C19 C25 Nd1 C8 -176(4) . . . 4_565 ?
O11 C26 Nd2 O2 -22.8(5) . . . . ?
O12 C26 Nd2 O2 170.4(4) . . . . ?
C23 C26 Nd2 O2 84(2) 2_646 . . . ?
O11 C26 Nd2 O15 73.6(12) . . . . ?
O12 C26 Nd2 O15 -93.2(11) . . . . ?
C23 C26 Nd2 O15 180.0(19) 2_646 . . . ?
O11 C26 Nd2 O5 -102.4(5) . . . 4_665 ?
O12 C26 Nd2 O5 90.8(4) . . . 4_665 ?
C23 C26 Nd2 O5 4(2) 2_646 . . 4_665 ?
O11 C26 Nd2 O8 108.6(5) . . . . ?
O12 C26 Nd2 O8 -58.2(4) . . . . ?
C23 C26 Nd2 O8 -145(2) 2_646 . . . ?
O11 C26 Nd2 O16 -172.1(4) . . . . ?
O12 C26 Nd2 O16 21.1(4) . . . . ?
C23 C26 Nd2 O16 -66(2) 2_646 . . . ?
O12 C26 Nd2 O11 -166.8(8) . . . . ?
C23 C26 Nd2 O11 106(3) 2_646 . . . ?
O11 C26 Nd2 O12 166.8(8) . . . . ?
C23 C26 Nd2 O12 -87(2) 2_646 . . . ?
O11 C26 Nd2 O7 58.7(5) . . . . ?
O12 C26 Nd2 O7 -108.2(4) . . . . ?
C23 C26 Nd2 O7 165(2) 2_646 . . . ?
O11 C26 Nd2 C18 83.9(5) . . . . ?
O12 C26 Nd2 C18 -82.9(4) . . . . ?
C23 C26 Nd2 C18 -170(2) 2_646 . . . ?
O7 C18 Nd2 O2 12.1(4) . . . . ?
O8 C18 Nd2 O2 -158.7(4) . . . . ?
C15 C18 Nd2 O2 103(3) 1_655 . . . ?
O7 C18 Nd2 O15 86.7(4) . . . . ?
O8 C18 Nd2 O15 -84.1(4) . . . . ?
C15 C18 Nd2 O15 178(3) 1_655 . . . ?
O7 C18 Nd2 O5 -112.3(6) . . . 4_665 ?
O8 C18 Nd2 O5 76.9(8) . . . 4_665 ?
C15 C18 Nd2 O5 -21(3) 1_655 . . 4_665 ?
O7 C18 Nd2 O8 170.8(7) . . . . ?
C15 C18 Nd2 O8 -98(3) 1_655 . . . ?
O7 C18 Nd2 O16 159.8(4) . . . . ?
O8 C18 Nd2 O16 -11.0(5) . . . . ?
C15 C18 Nd2 O16 -109(3) 1_655 . . . ?
O7 C18 Nd2 O11 -66.3(4) . . . . ?
O8 C18 Nd2 O11 122.9(4) . . . . ?
C15 C18 Nd2 O11 25(3) 1_655 . . . ?
O7 C18 Nd2 O12 -119.8(4) . . . . ?
O8 C18 Nd2 O12 69.4(4) . . . . ?
C15 C18 Nd2 O12 -29(3) 1_655 . . . ?
O8 C18 Nd2 O7 -170.8(7) . . . . ?
C15 C18 Nd2 O7 91(3) 1_655 . . . ?
O7 C18 Nd2 C26 -91.5(4) . . . . ?
O8 C18 Nd2 C26 97.7(4) . . . . ?
C15 C18 Nd2 C26 -1(3) 1_655 . . . ?
O2 C7 O1 Nd1 95.7(9) . . . . ?
C1 C7 O1 Nd1 -76.9(10) . . . . ?
O6 Nd1 O1 C7 -47.2(8) 4_665 . . . ?
O14 Nd1 O1 C7 35.9(8) . . . . ?
O10 Nd1 O1 C7 167.4(8) . . . . ?
O13 Nd1 O1 C7 -122.1(8) . . . . ?
O4 Nd1 O1 C7 118.0(8) 4_565 . . . ?
O3 Nd1 O1 C7 -22.9(10) 4_565 . . . ?
O9 Nd1 O1 C7 111.9(8) . . . . ?
C25 Nd1 O1 C7 140.0(8) . . . . ?
C8 Nd1 O1 C7 63.5(14) 4_565 . . . ?
O1 C7 O2 Nd2 -66.1(9) . . . . ?
C1 C7 O2 Nd2 106.7(8) . . . . ?
O15 Nd2 O2 C7 160.1(7) . . . . ?
O5 Nd2 O2 C7 42.8(7) 4_665 . . . ?
O8 Nd2 O2 C7 -134.5(7) . . . . ?
O16 Nd2 O2 C7 105.6(7) . . . . ?
O11 Nd2 O2 C7 -39.7(7) . . . . ?
O12 Nd2 O2 C7 -24.0(8) . . . . ?
O7 Nd2 O2 C7 -117.9(7) . . . . ?
C26 Nd2 O2 C7 -30.0(8) . . . . ?
C18 Nd2 O2 C7 -123.0(7) . . . . ?
O4 C8 O3 Nd1 2.8(7) . . . 4_666 ?
C3 C8 O3 Nd1 178.7(6) . . . 4_666 ?
O3 C8 O4 Nd1 -2.8(7) . . . 4_666 ?
C3 C8 O4 Nd1 -178.8(5) . . . 4_666 ?
O6 C17 O5 Nd2 -74.3(9) . . . 4_566 ?
C13 C17 O5 Nd2 105.2(8) . . . 4_566 ?
O5 C17 O6 Nd1 -59.0(10) . . . 4_566 ?
C13 C17 O6 Nd1 121.5(7) . . . 4_566 ?
O8 C18 O7 Nd2 8.5(7) . . . . ?
C15 C18 O7 Nd2 -168.7(5) 1_655 . . . ?
O2 Nd2 O7 C18 -168.3(4) . . . . ?
O15 Nd2 O7 C18 -89.1(4) . . . . ?
O5 Nd2 O7 C18 138.3(5) 4_665 . . . ?
O8 Nd2 O7 C18 -5.1(4) . . . . ?
O16 Nd2 O7 C18 -24.9(5) . . . . ?
O11 Nd2 O7 C18 110.2(4) . . . . ?
O12 Nd2 O7 C18 61.0(4) . . . . ?
C26 Nd2 O7 C18 88.3(4) . . . . ?
O7 C18 O8 Nd2 -9.0(7) . . . . ?
C15 C18 O8 Nd2 168.0(6) 1_655 . . . ?
O2 Nd2 O8 C18 26.7(5) . . . . ?
O15 Nd2 O8 C18 91.6(4) . . . . ?
O5 Nd2 O8 C18 -148.2(4) 4_665 . . . ?
O16 Nd2 O8 C18 169.1(5) . . . . ?
O11 Nd2 O8 C18 -58.4(4) . . . . ?
O12 Nd2 O8 C18 -107.1(4) . . . . ?
O7 Nd2 O8 C18 5.1(4) . . . . ?
C26 Nd2 O8 C18 -82.6(4) . . . . ?
O10 C25 O9 Nd1 -0.8(6) . . . . ?
C19 C25 O9 Nd1 -172.0(5) . . . . ?
O6 Nd1 O9 C25 128.5(4) 4_665 . . . ?
O14 Nd1 O9 C25 176.9(4) . . . . ?
O10 Nd1 O9 C25 0.4(4) . . . . ?
O13 Nd1 O9 C25 -15.5(4) . . . . ?
O1 Nd1 O9 C25 86.0(4) . . . . ?
O4 Nd1 O9 C25 -90.9(4) 4_565 . . . ?
O3 Nd1 O9 C25 -114.8(4) 4_565 . . . ?
C8 Nd1 O9 C25 -101.3(4) 4_565 . . . ?
O9 C25 O10 Nd1 0.8(7) . . . . ?
C19 C25 O10 Nd1 171.7(5) . . . . ?
O6 Nd1 O10 C25 -141.3(4) 4_665 . . . ?
O14 Nd1 O10 C25 -4.9(5) . . . . ?
O13 Nd1 O10 C25 166.7(4) . . . . ?
O1 Nd1 O10 C25 -81.2(4) . . . . ?
O4 Nd1 O10 C25 76.4(4) 4_565 . . . ?
O3 Nd1 O10 C25 104.3(4) 4_565 . . . ?
O9 Nd1 O10 C25 -0.4(4) . . . . ?
C8 Nd1 O10 C25 89.1(4) 4_565 . . . ?
O12 C26 O11 Nd2 13.5(8) . . . . ?
C23 C26 O11 Nd2 -167.1(7) 2_646 . . . ?
O2 Nd2 O11 C26 157.5(5) . . . . ?
O15 Nd2 O11 C26 -160.3(4) . . . . ?
O5 Nd2 O11 C26 72.5(5) 4_665 . . . ?
O8 Nd2 O11 C26 -74.1(5) . . . . ?
O16 Nd2 O11 C26 10.3(6) . . . . ?
O12 Nd2 O11 C26 -7.8(4) . . . . ?
O7 Nd2 O11 C26 -118.8(5) . . . . ?
C18 Nd2 O11 C26 -95.2(5) . . . . ?
O11 C26 O12 Nd2 -13.0(7) . . . . ?
C23 C26 O12 Nd2 167.5(6) 2_646 . . . ?
O2 Nd2 O12 C26 -12.5(5) . . . . ?
O15 Nd2 O12 C26 159.4(4) . . . . ?
O5 Nd2 O12 C26 -82.0(4) 4_665 . . . ?
O8 Nd2 O12 C26 119.6(4) . . . . ?
O16 Nd2 O12 C26 -159.8(4) . . . . ?
O11 Nd2 O12 C26 7.0(4) . . . . ?
O7 Nd2 O12 C26 73.8(4) . . . . ?
C18 Nd2 O12 C26 95.8(4) . . . . ?
O6 Nd1 O13 C28 32.9(9) 4_665 . . . ?
O14 Nd1 O13 C28 -13.1(11) . . . . ?
O10 Nd1 O13 C28 -178.4(9) . . . . ?
O1 Nd1 O13 C28 109.4(9) . . . . ?
O4 Nd1 O13 C28 -96.1(9) 4_565 . . . ?
O3 Nd1 O13 C28 -44.9(9) 4_565 . . . ?
O9 Nd1 O13 C28 -165.2(8) . . . . ?
C25 Nd1 O13 C28 -172.4(9) . . . . ?
C8 Nd1 O13 C28 -71.5(9) 4_565 . . . ?
O6 Nd1 O14 C29 4.1(6) 4_665 . . . ?
O10 Nd1 O14 C29 -149.1(5) . . . . ?
O13 Nd1 O14 C29 49.4(8) . . . . ?
O1 Nd1 O14 C29 -77.0(6) . . . . ?
O4 Nd1 O14 C29 132.4(6) 4_565 . . . ?
O3 Nd1 O14 C29 81.0(6) 4_565 . . . ?
O9 Nd1 O14 C29 -152.9(6) . . . . ?
C25 Nd1 O14 C29 -151.4(6) . . . . ?
C8 Nd1 O14 C29 107.4(6) 4_565 . . . ?
O2 Nd2 O15 C30 40.0(7) . . . . ?
O5 Nd2 O15 C30 117.1(7) 4_665 . . . ?
O8 Nd2 O15 C30 -94.3(7) . . . . ?
O16 Nd2 O15 C30 -175.5(7) . . . . ?
O11 Nd2 O15 C30 -2.5(9) . . . . ?
O12 Nd2 O15 C30 -133.8(6) . . . . ?
O7 Nd2 O15 C30 -43.4(7) . . . . ?
C26 Nd2 O15 C30 -58.6(13) . . . . ?
C18 Nd2 O15 C30 -69.0(7) . . . . ?
O2 Nd2 O16 C31 -9.9(10) . . . . ?
O15 Nd2 O16 C31 -65.1(9) . . . . ?
O5 Nd2 O16 C31 55.6(9) 4_665 . . . ?
O8 Nd2 O16 C31 -146.8(9) . . . . ?
O11 Nd2 O16 C31 119.7(9) . . . . ?
O12 Nd2 O16 C31 134.3(9) . . . . ?
O7 Nd2 O16 C31 -131.5(9) . . . . ?
C26 Nd2 O16 C31 124.3(9) . . . . ?
C18 Nd2 O16 C31 -142.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.186
####################################################################### 
# 
# 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_20120314d
_database_code_depnum_ccdc_archive 'CCDC 1037094'
_audit_update_record             
;
2014-12-02 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C31 H29 O18 Sm2'
_chemical_formula_sum            'C31 H29 O18 Sm2'
_chemical_formula_weight         990.24

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   P21/n

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

_cell_length_a                   14.4388(18)
_cell_length_b                   16.4128(19)
_cell_length_c                   19.3310(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.606(3)
_cell_angle_gamma                90.00
_cell_volume                     4366.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    23503
_cell_measurement_theta_min      4.942
_cell_measurement_theta_max      44.629

_exptl_crystal_description       block
_exptl_crystal_colour            Light-yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1932
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_T_max  0.5854
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22854
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8279
_reflns_number_gt                5337
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0600P)²+1.7700P] 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         8279
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.8673(6) 0.3252(6) 0.8872(5) 0.042(2) Uani 1 1 d . . .
C2 C 0.9477(5) 0.2968(5) 0.9425(5) 0.035(2) Uani 1 1 d . . .
H2 H 1.0093 0.3035 0.9375 0.042 Uiso 1 1 calc R . .
C3 C 0.9394(6) 0.2593(6) 1.0041(5) 0.046(2) Uani 1 1 d . . .
C4 C 0.8473(6) 0.2470(6) 1.0107(5) 0.044(2) Uani 1 1 d . . .
H4 H 0.8397 0.2202 1.0511 0.053 Uiso 1 1 calc R . .
C5 C 0.7659(6) 0.2753(6) 0.9562(5) 0.047(2) Uani 1 1 d . . .
C6 C 0.7748(6) 0.3141(6) 0.8945(5) 0.041(2) Uani 1 1 d . . .
H6 H 0.7200 0.3323 0.8587 0.049 Uiso 1 1 calc R . .
C7 C 0.8742(5) 0.3729(5) 0.8238(5) 0.033(2) Uani 1 1 d . . .
C8 C 1.0219(7) 0.2227(6) 1.0597(5) 0.048(2) Uani 1 1 d . . .
C9 C 0.6693(6) 0.2623(5) 0.9628(4) 0.037(2) Uani 1 1 d . . .
C10 C 0.5915(6) 0.2517(6) 0.9697(5) 0.043(2) Uani 1 1 d . . .
C11 C 0.4967(6) 0.2512(6) 0.9782(5) 0.046(2) Uani 1 1 d . . .
C12 C 0.4848(5) 0.2173(6) 1.0420(5) 0.039(2) Uani 1 1 d . . .
H12 H 0.5377 0.1942 1.0766 0.047 Uiso 1 1 calc R . .
C13 C 0.3948(6) 0.2182(7) 1.0532(5) 0.046(2) Uani 1 1 d . . .
C14 C 0.3133(6) 0.2544(6) 1.0051(5) 0.046(2) Uani 1 1 d . . .
H14 H 0.2539 0.2567 1.0145 0.056 Uiso 1 1 calc R . .
C15 C 0.3268(6) 0.2880(6) 0.9399(5) 0.043(2) Uani 1 1 d . . .
C16 C 0.4154(6) 0.2852(6) 0.9293(5) 0.047(2) Uani 1 1 d . . .
H16 H 0.4218 0.3073 0.8867 0.057 Uiso 1 1 calc R . .
C17 C 0.3828(7) 0.1873(7) 1.1221(5) 0.050(2) Uani 1 1 d . . .
C18 C 1.2457(6) 0.3220(6) 0.8852(6) 0.047(2) Uani 1 1 d . . .
C19 C 0.5434(7) 0.4927(6) 0.7890(5) 0.042(2) Uani 1 1 d . . .
C20 C 0.5368(6) 0.4730(6) 0.8593(4) 0.039(2) Uani 1 1 d . . .
H20 H 0.5571 0.4218 0.8785 0.047 Uiso 1 1 calc R . .
C21 C 0.5021(6) 0.5259(5) 0.8990(5) 0.037(2) Uani 1 1 d . . .
C22 C 0.4682(6) 0.6008(6) 0.8687(5) 0.045(2) Uani 1 1 d . . .
H22 H 0.4417 0.6372 0.8944 0.054 Uiso 1 1 calc R . .
C23 C 0.4736(7) 0.6224(6) 0.7984(5) 0.046(2) Uani 1 1 d . . .
C24 C 0.5099(7) 0.5697(5) 0.7594(5) 0.045(2) Uani 1 1 d . . .
H24 H 0.5128 0.5840 0.7136 0.054 Uiso 1 1 calc R . .
C25 C 0.5834(6) 0.4372(6) 0.7433(5) 0.043(2) Uani 1 1 d . . .
C26 C 1.0542(7) 0.2017(6) 0.7345(6) 0.048(2) Uani 1 1 d . . .
C27 C 0.5004(7) 0.5090(5) 0.9705(4) 0.042(2) Uani 1 1 d . . .
C28 C 0.7034(7) 0.4431(6) 0.5083(4) 0.049(2) Uani 1 1 d . . .
H28A H 0.7688 0.4632 0.5191 0.074 Uiso 1 1 calc R . .
H28B H 0.6592 0.4826 0.4796 0.074 Uiso 1 1 calc R . .
H28C H 0.6975 0.3930 0.4817 0.074 Uiso 1 1 calc R . .
C29 C 0.7411(5) 0.1458(5) 0.7373(5) 0.037(2) Uani 1 1 d . . .
H29A H 0.7469 0.1261 0.6920 0.055 Uiso 1 1 calc R . .
H29B H 0.7114 0.1047 0.7589 0.055 Uiso 1 1 calc R . .
H29C H 0.8044 0.1584 0.7694 0.055 Uiso 1 1 calc R . .
C30 C 1.1282(5) 0.5545(5) 0.8814(5) 0.038(2) Uani 1 1 d . . .
H30A H 1.0883 0.5376 0.9105 0.057 Uiso 1 1 calc R . .
H30B H 1.1075 0.6072 0.8610 0.057 Uiso 1 1 calc R . .
H30C H 1.1947 0.5573 0.9112 0.057 Uiso 1 1 calc R . .
C31 C 1.1365(9) 0.4987(7) 0.6312(6) 0.075(4) Uani 1 1 d . . .
H31A H 1.0694 0.5121 0.6084 0.113 Uiso 1 1 calc R . .
H31B H 1.1650 0.4803 0.5950 0.113 Uiso 1 1 calc R . .
H31C H 1.1705 0.5461 0.6550 0.113 Uiso 1 1 calc R . .
Sm1 Sm 0.67709(3) 0.34347(3) 0.66893(2) 0.03890(15) Uani 1 1 d . . .
Sm2 Sm 1.07834(4) 0.36427(3) 0.77097(3) 0.04049(15) Uani 1 1 d . . .
O1 O 0.7999(4) 0.3861(4) 0.7728(3) 0.0406(15) Uani 1 1 d . . .
O2 O 0.9572(4) 0.3884(4) 0.8217(3) 0.0443(16) Uani 1 1 d . . .
O3 O 1.1067(4) 0.2428(4) 1.0619(3) 0.0508(17) Uani 1 1 d . . .
O4 O 1.0074(4) 0.1807(4) 1.1065(3) 0.0406(15) Uani 1 1 d . . .
O5 O 0.4482(5) 0.1381(4) 1.1617(4) 0.0540(18) Uani 1 1 d . . .
O6 O 0.3079(4) 0.2059(4) 1.1410(3) 0.0500(17) Uani 1 1 d . . .
O7 O 1.1667(5) 0.3248(4) 0.8983(3) 0.0539(18) Uani 1 1 d . . .
O8 O 1.2459(4) 0.3476(4) 0.8265(4) 0.0517(17) Uani 1 1 d . . .
O9 O 0.5920(4) 0.3648(4) 0.7621(3) 0.0431(16) Uani 1 1 d . . .
O10 O 0.6156(5) 0.4663(4) 0.6958(3) 0.0494(16) Uani 1 1 d . . .
O11 O 1.0232(5) 0.2294(4) 0.7795(4) 0.0541(17) Uani 1 1 d . . .
O12 O 1.1153(5) 0.2448(4) 0.7089(3) 0.0539(17) Uani 1 1 d . . .
O13 O 0.6811(5) 0.4293(4) 0.5738(3) 0.0552(18) Uani 1 1 d . . .
O14 O 0.6827(4) 0.2170(4) 0.7248(4) 0.0525(17) Uani 1 1 d . . .
H14A H 0.6814 0.2291 0.7675 0.063 Uiso 1 1 d R . .
O15 O 1.1187(5) 0.4924(4) 0.8196(4) 0.0542(18) Uani 1 1 d . . .
H15A H 1.1356 0.5038 0.7822 0.065 Uiso 1 1 d R . .
O16 O 1.1436(5) 0.4314(4) 0.6868(3) 0.0563(18) Uani 1 1 d . . .
H16A H 1.2013 0.4392 0.7145 0.068 Uiso 1 1 d R . .
O1W O 0.519(2) 0.504(3) 0.5193(14) 0.056(9) Uani 0.30 1 d P . .
H1Y H 0.5556 0.4843 0.5593 0.067 Uiso 0.30 1 d PR . .
H1X H 0.5274 0.5539 0.5185 0.067 Uiso 0.30 1 d PR . .
O2W O 0.707(2) 0.0693(17) 0.8933(15) 0.094(9) Uani 0.30 1 d P . .
H2X H 0.6664 0.0313 0.8807 0.113 Uiso 0.30 1 d PR . .
H2Y H 0.7068 0.0877 0.9345 0.113 Uiso 0.30 1 d PR . .
O3W O 0.3335(12) 0.4256(11) 0.7263(11) 0.080(6) Uani 0.40 1 d P . .
H3X H 0.3727 0.3874 0.7436 0.096 Uiso 0.40 1 d PR . .
H3Y H 0.3650 0.4692 0.7303 0.096 Uiso 0.40 1 d PR . .
O4W O 0.3773(16) 0.1607(14) 0.7829(15) 0.072(8) Uani 0.30 1 d P . .
H4Y H 0.3690 0.2101 0.7725 0.086 Uiso 0.30 1 d PR . .
H4X H 0.4120 0.1397 0.7593 0.086 Uiso 0.30 1 d PR . .
O5W O 0.072(2) 0.4206(17) 0.1244(14) 0.110(12) Uani 0.30 1 d P . .
H5X H 0.0614 0.3815 0.0947 0.132 Uiso 0.30 1 d PR . .
H5Y H 0.1146 0.4512 0.1167 0.132 Uiso 0.30 1 d PR . .
O6W O 0.2421(12) 0.4513(13) 0.0584(11) 0.094(7) Uani 0.40 1 d P . .
H6X H 0.2811 0.4859 0.0839 0.113 Uiso 0.40 1 d PR . .
H6Y H 0.2725 0.4080 0.0577 0.113 Uiso 0.40 1 d PR . .


_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 C6 1.396(10) . ?
C1 C2 1.399(12) . ?
C1 C7 1.482(12) . ?
C2 C3 1.378(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(11) . ?
C3 C8 1.470(13) . ?
C4 C5 1.399(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(12) . ?
C5 C9 1.454(11) . ?
C6 H6 0.9300 . ?
C7 O1 1.237(9) . ?
C7 O2 1.239(9) . ?
C8 O4 1.207(10) . ?
C8 O3 1.256(11) . ?
C8 Sm1 2.793(10) 4_666 ?
C9 C10 1.184(11) . ?
C10 C11 1.426(11) . ?
C11 C16 1.382(12) . ?
C11 C12 1.411(12) . ?
C12 C13 1.381(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(13) . ?
C13 C17 1.484(12) . ?
C14 C15 1.443(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(11) . ?
C15 C18 1.433(13) 1_455 ?
C16 H16 0.9300 . ?
C17 O6 1.278(10) . ?
C17 O5 1.301(11) . ?
C18 O8 1.211(11) . ?
C18 O7 1.241(10) . ?
C18 C15 1.433(13) 1_655 ?
C18 Sm2 2.823(10) . ?
C19 C24 1.411(13) . ?
C19 C20 1.428(10) . ?
C19 C25 1.501(12) . ?
C20 C21 1.352(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(12) . ?
C21 C27 1.417(11) . ?
C22 C23 1.430(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.353(12) . ?
C23 C26 1.451(13) 2_656 ?
C24 H24 0.9300 . ?
C25 O9 1.237(11) . ?
C25 O10 1.243(10) . ?
C25 Sm1 2.728(9) . ?
C26 O11 1.183(10) . ?
C26 O12 1.338(10) . ?
C26 C23 1.451(13) 2_646 ?
C26 Sm2 2.755(9) . ?
C27 C27 1.183(16) 3_667 ?
C28 O13 1.417(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O14 1.418(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O15 1.544(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O16 1.524(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Sm1 O6 2.266(5) 4_665 ?
Sm1 O10 2.325(6) . ?
Sm1 O14 2.330(6) . ?
Sm1 O13 2.331(6) . ?
Sm1 O1 2.347(6) . ?
Sm1 O4 2.415(6) 4_565 ?
Sm1 O3 2.459(6) 4_565 ?
Sm1 O9 2.493(5) . ?
Sm1 C8 2.793(10) 4_565 ?
Sm2 O2 2.283(5) . ?
Sm2 O15 2.306(7) . ?
Sm2 O8 2.348(6) . ?
Sm2 O5 2.365(7) 4_665 ?
Sm2 O11 2.375(7) . ?
Sm2 O16 2.383(6) . ?
Sm2 O12 2.441(6) . ?
Sm2 O7 2.491(6) . ?
Sm2 H15A 2.4216 . ?
O3 Sm1 2.459(6) 4_666 ?
O4 Sm1 2.415(6) 4_666 ?
O5 Sm2 2.365(7) 4_566 ?
O6 Sm1 2.266(5) 4_566 ?
O14 H14A 0.8538 . ?
O15 H15A 0.8514 . ?
O16 H16A 0.8524 . ?
O1W O1W 0.79(4) 3_666 ?
O1W H1Y 0.8541 . ?
O1W H1X 0.8349 . ?
O2W H2X 0.8417 . ?
O2W H2Y 0.8525 . ?
O3W H3X 0.8425 . ?
O3W H3Y 0.8384 . ?
O4W H4Y 0.8360 . ?
O4W H4X 0.8463 . ?
O5W H5X 0.8439 . ?
O5W H5Y 0.8426 . ?
O6W H6X 0.8456 . ?
O6W H6Y 0.8382 . ?

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
C6 C1 C2 118.5(8) . . ?
C6 C1 C7 117.3(8) . . ?
C2 C1 C7 124.1(7) . . ?
C3 C2 C1 122.7(7) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 C8 123.4(8) . . ?
C4 C3 C8 117.5(8) . . ?
C3 C4 C5 119.5(8) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.5(8) . . ?
C6 C5 C9 118.8(8) . . ?
C4 C5 C9 119.7(8) . . ?
C5 C6 C1 119.1(9) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
O1 C7 O2 123.5(8) . . ?
O1 C7 C1 119.5(7) . . ?
O2 C7 C1 116.4(7) . . ?
O4 C8 O3 120.9(9) . . ?
O4 C8 C3 119.7(8) . . ?
O3 C8 C3 119.0(8) . . ?
O4 C8 Sm1 59.5(5) . 4_666 ?
O3 C8 Sm1 61.7(5) . 4_666 ?
C3 C8 Sm1 178.0(7) . 4_666 ?
C10 C9 C5 178.6(9) . . ?
C9 C10 C11 171.8(11) . . ?
C16 C11 C12 117.0(7) . . ?
C16 C11 C10 124.5(9) . . ?
C12 C11 C10 118.5(8) . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 123.0(9) . . ?
C12 C13 C17 120.5(8) . . ?
C14 C13 C17 116.1(7) . . ?
C13 C14 C15 115.9(8) . . ?
C13 C14 H14 122.1 . . ?
C15 C14 H14 122.1 . . ?
C16 C15 C18 120.0(8) . 1_455 ?
C16 C15 C14 120.1(9) . . ?
C18 C15 C14 119.9(7) 1_455 . ?
C15 C16 C11 123.8(9) . . ?
C15 C16 H16 118.1 . . ?
C11 C16 H16 118.1 . . ?
O6 C17 O5 120.5(9) . . ?
O6 C17 C13 120.9(9) . . ?
O5 C17 C13 118.5(8) . . ?
O8 C18 O7 116.2(9) . . ?
O8 C18 C15 126.4(8) . 1_655 ?
O7 C18 C15 117.4(9) . 1_655 ?
O8 C18 Sm2 55.0(5) . . ?
O7 C18 Sm2 61.9(5) . . ?
C15 C18 Sm2 171.3(7) 1_655 . ?
C24 C19 C20 118.4(8) . . ?
C24 C19 C25 116.8(8) . . ?
C20 C19 C25 124.8(8) . . ?
C21 C20 C19 122.5(8) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 118.4(8) . . ?
C20 C21 C27 123.0(8) . . ?
C22 C21 C27 118.6(8) . . ?
C21 C22 C23 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.8(9) . . ?
C24 C23 C26 115.5(8) . 2_656 ?
C22 C23 C26 123.6(8) . 2_656 ?
C23 C24 C19 119.3(8) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
O9 C25 O10 124.0(9) . . ?
O9 C25 C19 115.6(8) . . ?
O10 C25 C19 119.8(9) . . ?
O9 C25 Sm1 65.9(5) . . ?
O10 C25 Sm1 58.1(5) . . ?
C19 C25 Sm1 173.3(6) . . ?
O11 C26 O12 120.5(9) . . ?
O11 C26 C23 123.5(9) . 2_646 ?
O12 C26 C23 115.9(8) . 2_646 ?
O11 C26 Sm2 59.1(5) . . ?
O12 C26 Sm2 62.4(5) . . ?
C23 C26 Sm2 167.9(7) 2_646 . ?
C27 C27 C21 176.9(12) 3_667 . ?
O13 C28 H28A 109.5 . . ?
O13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 C30 H30A 109.5 . . ?
O15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O16 C31 H31A 109.5 . . ?
O16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 Sm1 O10 140.0(2) 4_665 . ?
O6 Sm1 O14 82.9(2) 4_665 . ?
O10 Sm1 O14 129.1(2) . . ?
O6 Sm1 O13 78.9(2) 4_665 . ?
O10 Sm1 O13 75.8(2) . . ?
O14 Sm1 O13 154.0(2) . . ?
O6 Sm1 O1 80.9(2) 4_665 . ?
O10 Sm1 O1 78.0(2) . . ?
O14 Sm1 O1 87.6(2) . . ?
O13 Sm1 O1 107.6(2) . . ?
O6 Sm1 O4 128.0(2) 4_665 4_565 ?
O10 Sm1 O4 81.7(2) . 4_565 ?
O14 Sm1 O4 88.4(2) . 4_565 ?
O13 Sm1 O4 88.2(2) . 4_565 ?
O1 Sm1 O4 150.00(19) . 4_565 ?
O6 Sm1 O3 75.8(2) 4_665 4_565 ?
O10 Sm1 O3 126.8(2) . 4_565 ?
O14 Sm1 O3 79.9(2) . 4_565 ?
O13 Sm1 O3 77.7(2) . 4_565 ?
O1 Sm1 O3 154.7(2) . 4_565 ?
O4 Sm1 O3 52.2(2) 4_565 4_565 ?
O6 Sm1 O9 148.3(2) 4_665 . ?
O10 Sm1 O9 54.0(2) . . ?
O14 Sm1 O9 75.3(2) . . ?
O13 Sm1 O9 128.4(2) . . ?
O1 Sm1 O9 75.52(19) . . ?
O4 Sm1 O9 74.71(19) 4_565 . ?
O3 Sm1 O9 121.36(19) 4_565 . ?
O6 Sm1 C25 155.4(3) 4_665 . ?
O10 Sm1 C25 27.0(2) . . ?
O14 Sm1 C25 102.2(2) . . ?
O13 Sm1 C25 102.1(3) . . ?
O1 Sm1 C25 75.4(2) . . ?
O4 Sm1 C25 76.5(2) 4_565 . ?
O3 Sm1 C25 128.6(2) 4_565 . ?
O9 Sm1 C25 26.9(2) . . ?
O6 Sm1 C8 102.5(3) 4_665 4_565 ?
O10 Sm1 C8 103.5(3) . 4_565 ?
O14 Sm1 C8 84.9(3) . 4_565 ?
O13 Sm1 C8 81.0(3) . 4_565 ?
O1 Sm1 C8 171.3(2) . 4_565 ?
O4 Sm1 C8 25.5(2) 4_565 4_565 ?
O3 Sm1 C8 26.7(2) 4_565 4_565 ?
O9 Sm1 C8 98.2(2) . 4_565 ?
C25 Sm1 C8 101.9(3) . 4_565 ?
O2 Sm2 O15 78.4(2) . . ?
O2 Sm2 O8 129.9(2) . . ?
O15 Sm2 O8 79.7(2) . . ?
O2 Sm2 O5 83.2(2) . 4_665 ?
O15 Sm2 O5 114.5(2) . 4_665 ?
O8 Sm2 O5 146.8(2) . 4_665 ?
O2 Sm2 O11 79.4(2) . . ?
O15 Sm2 O11 150.5(2) . . ?
O8 Sm2 O11 100.4(2) . . ?
O5 Sm2 O11 81.7(2) 4_665 . ?
O2 Sm2 O16 136.5(2) . . ?
O15 Sm2 O16 75.7(2) . . ?
O8 Sm2 O16 78.5(2) . . ?
O5 Sm2 O16 76.6(2) 4_665 . ?
O11 Sm2 O16 133.6(2) . . ?
O2 Sm2 O12 131.3(2) . . ?
O15 Sm2 O12 150.2(2) . . ?
O8 Sm2 O12 77.4(2) . . ?
O5 Sm2 O12 77.3(2) 4_665 . ?
O11 Sm2 O12 54.1(2) . . ?
O16 Sm2 O12 81.1(2) . . ?
O2 Sm2 O7 81.5(2) . . ?
O15 Sm2 O7 81.0(2) . . ?
O8 Sm2 O7 50.8(2) . . ?
O5 Sm2 O7 155.5(2) 4_665 . ?
O11 Sm2 O7 76.8(2) . . ?
O16 Sm2 O7 127.2(2) . . ?
O12 Sm2 O7 98.8(2) . . ?
O2 Sm2 C26 102.9(3) . . ?
O15 Sm2 C26 169.9(3) . . ?
O8 Sm2 C26 92.1(3) . . ?
O5 Sm2 C26 75.6(3) 4_665 . ?
O11 Sm2 C26 25.3(2) . . ?
O16 Sm2 C26 108.6(3) . . ?
O12 Sm2 C26 29.0(2) . . ?
O7 Sm2 C26 89.3(3) . . ?
O2 Sm2 C18 107.0(2) . . ?
O15 Sm2 C18 81.6(3) . . ?
O8 Sm2 C18 25.0(2) . . ?
O5 Sm2 C18 162.9(3) 4_665 . ?
O11 Sm2 C18 86.7(3) . . ?
O16 Sm2 C18 103.1(2) . . ?
O12 Sm2 C18 85.7(2) . . ?
O7 Sm2 C18 26.1(2) . . ?
C26 Sm2 C18 88.5(3) . . ?
O2 Sm2 H15A 94.7 . . ?
O15 Sm2 H15A 20.6 . . ?
O8 Sm2 H15A 78.0 . . ?
O5 Sm2 H15A 104.6 4_665 . ?
O11 Sm2 H15A 170.9 . . ?
O16 Sm2 H15A 55.2 . . ?
O12 Sm2 H15A 133.2 . . ?
O7 Sm2 H15A 95.7 . . ?
C26 Sm2 H15A 162.2 . . ?
C18 Sm2 H15A 88.5 . . ?
C7 O1 Sm1 151.5(6) . . ?
C7 O2 Sm2 148.6(6) . . ?
C8 O3 Sm1 91.6(6) . 4_666 ?
C8 O4 Sm1 95.0(6) . 4_666 ?
C17 O5 Sm2 140.7(7) . 4_566 ?
C17 O6 Sm1 145.1(7) . 4_566 ?
C18 O7 Sm2 92.1(6) . . ?
C18 O8 Sm2 100.0(6) . . ?
C25 O9 Sm1 87.2(5) . . ?
C25 O10 Sm1 94.9(6) . . ?
C26 O11 Sm2 95.6(6) . . ?
C26 O12 Sm2 88.6(5) . . ?
C28 O13 Sm1 150.3(6) . . ?
C29 O14 Sm1 138.4(5) . . ?
C29 O14 H14A 102.3 . . ?
Sm1 O14 H14A 103.5 . . ?
C30 O15 Sm2 150.4(5) . . ?
C30 O15 H15A 122.1 . . ?
Sm2 O15 H15A 87.4 . . ?
C31 O16 Sm2 149.5(6) . . ?
C31 O16 H16A 100.3 . . ?
Sm2 O16 H16A 98.9 . . ?
O1W O1W H1Y 149.6 3_666 . ?
O1W O1W H1X 101.1 3_666 . ?
H1Y O1W H1X 109.2 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 108.5 . . ?
H4Y O4W H4X 109.2 . . ?
H5X O5W H5Y 108.8 . . ?
H6X O6W H6Y 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.8(14) . . . . ?
C7 C1 C2 C3 173.7(9) . . . . ?
C1 C2 C3 C4 1.9(14) . . . . ?
C1 C2 C3 C8 174.4(9) . . . . ?
C2 C3 C4 C5 -2.2(14) . . . . ?
C8 C3 C4 C5 -175.1(9) . . . . ?
C3 C4 C5 C6 1.4(15) . . . . ?
C3 C4 C5 C9 179.8(9) . . . . ?
C4 C5 C6 C1 -0.2(14) . . . . ?
C9 C5 C6 C1 -178.7(8) . . . . ?
C2 C1 C6 C5 -0.1(13) . . . . ?
C7 C1 C6 C5 -174.9(8) . . . . ?
C6 C1 C7 O1 -15.1(12) . . . . ?
C2 C1 C7 O1 170.4(8) . . . . ?
C6 C1 C7 O2 173.7(8) . . . . ?
C2 C1 C7 O2 -0.8(13) . . . . ?
C2 C3 C8 O4 -169.1(9) . . . . ?
C4 C3 C8 O4 3.4(14) . . . . ?
C2 C3 C8 O3 18.3(15) . . . . ?
C4 C3 C8 O3 -169.1(9) . . . . ?
C2 C3 C8 Sm1 127(20) . . . 4_666 ?
C4 C3 C8 Sm1 -60(20) . . . 4_666 ?
C6 C5 C9 C10 -155(40) . . . . ?
C4 C5 C9 C10 26(40) . . . . ?
C5 C9 C10 C11 92(40) . . . . ?
C9 C10 C11 C16 61(7) . . . . ?
C9 C10 C11 C12 -117(7) . . . . ?
C16 C11 C12 C13 0.6(14) . . . . ?
C10 C11 C12 C13 177.8(9) . . . . ?
C11 C12 C13 C14 -2.5(15) . . . . ?
C11 C12 C13 C17 -176.1(9) . . . . ?
C12 C13 C14 C15 3.1(15) . . . . ?
C17 C13 C14 C15 176.9(8) . . . . ?
C13 C14 C15 C16 -1.7(14) . . . . ?
C13 C14 C15 C18 176.2(9) . . . 1_455 ?
C18 C15 C16 C11 -178.0(9) 1_455 . . . ?
C14 C15 C16 C11 -0.1(15) . . . . ?
C12 C11 C16 C15 0.7(15) . . . . ?
C10 C11 C16 C15 -176.4(9) . . . . ?
C12 C13 C17 O6 162.3(9) . . . . ?
C14 C13 C17 O6 -11.8(15) . . . . ?
C12 C13 C17 O5 -20.5(15) . . . . ?
C14 C13 C17 O5 165.4(10) . . . . ?
C24 C19 C20 C21 -1.7(13) . . . . ?
C25 C19 C20 C21 178.5(8) . . . . ?
C19 C20 C21 C22 2.6(13) . . . . ?
C19 C20 C21 C27 -176.2(9) . . . . ?
C20 C21 C22 C23 -2.5(13) . . . . ?
C27 C21 C22 C23 176.4(9) . . . . ?
C21 C22 C23 C24 1.4(14) . . . . ?
C21 C22 C23 C26 -175.6(9) . . . 2_656 ?
C22 C23 C24 C19 -0.5(14) . . . . ?
C26 C23 C24 C19 176.8(8) 2_656 . . . ?
C20 C19 C24 C23 0.6(13) . . . . ?
C25 C19 C24 C23 -179.6(8) . . . . ?
C24 C19 C25 O9 -164.5(8) . . . . ?
C20 C19 C25 O9 15.3(13) . . . . ?
C24 C19 C25 O10 23.6(12) . . . . ?
C20 C19 C25 O10 -156.6(9) . . . . ?
C24 C19 C25 Sm1 94(6) . . . . ?
C20 C19 C25 Sm1 -86(6) . . . . ?
C20 C21 C27 C27 -17(26) . . . 3_667 ?
C22 C21 C27 C27 164(25) . . . 3_667 ?
O9 C25 Sm1 O6 -102.3(7) . . . 4_665 ?
O10 C25 Sm1 O6 76.5(9) . . . 4_665 ?
C19 C25 Sm1 O6 2(6) . . . 4_665 ?
O9 C25 Sm1 O10 -178.8(9) . . . . ?
C19 C25 Sm1 O10 -74(6) . . . . ?
O9 C25 Sm1 O14 -2.5(5) . . . . ?
O10 C25 Sm1 O14 176.3(5) . . . . ?
C19 C25 Sm1 O14 102(6) . . . . ?
O9 C25 Sm1 O13 168.0(5) . . . . ?
O10 C25 Sm1 O13 -13.2(6) . . . . ?
C19 C25 Sm1 O13 -87(6) . . . . ?
O9 C25 Sm1 O1 -86.7(5) . . . . ?
O10 C25 Sm1 O1 92.1(5) . . . . ?
C19 C25 Sm1 O1 18(6) . . . . ?
O9 C25 Sm1 O4 82.9(5) . . . 4_565 ?
O10 C25 Sm1 O4 -98.3(6) . . . 4_565 ?
C19 C25 Sm1 O4 -173(6) . . . 4_565 ?
O9 C25 Sm1 O3 84.2(6) . . . 4_565 ?
O10 C25 Sm1 O3 -97.0(6) . . . 4_565 ?
C19 C25 Sm1 O3 -171(6) . . . 4_565 ?
O10 C25 Sm1 O9 178.8(9) . . . . ?
C19 C25 Sm1 O9 105(6) . . . . ?
O9 C25 Sm1 C8 84.8(5) . . . 4_565 ?
O10 C25 Sm1 C8 -96.4(6) . . . 4_565 ?
C19 C25 Sm1 C8 -171(6) . . . 4_565 ?
O11 C26 Sm2 O2 -21.8(7) . . . . ?
O12 C26 Sm2 O2 169.1(5) . . . . ?
C23 C26 Sm2 O2 84(3) 2_646 . . . ?
O11 C26 Sm2 O15 74.6(16) . . . . ?
O12 C26 Sm2 O15 -94.5(15) . . . . ?
C23 C26 Sm2 O15 -179(2) 2_646 . . . ?
O11 C26 Sm2 O8 110.1(6) . . . . ?
O12 C26 Sm2 O8 -59.0(5) . . . . ?
C23 C26 Sm2 O8 -144(3) 2_646 . . . ?
O11 C26 Sm2 O5 -101.2(6) . . . 4_665 ?
O12 C26 Sm2 O5 89.8(5) . . . 4_665 ?
C23 C26 Sm2 O5 5(3) 2_646 . . 4_665 ?
O12 C26 Sm2 O11 -169.1(10) . . . . ?
C23 C26 Sm2 O11 106(3) 2_646 . . . ?
O11 C26 Sm2 O16 -171.4(6) . . . . ?
O12 C26 Sm2 O16 19.5(6) . . . . ?
C23 C26 Sm2 O16 -65(3) 2_646 . . . ?
O11 C26 Sm2 O12 169.1(10) . . . . ?
C23 C26 Sm2 O12 -85(3) 2_646 . . . ?
O11 C26 Sm2 O7 59.3(6) . . . . ?
O12 C26 Sm2 O7 -109.8(5) . . . . ?
C23 C26 Sm2 O7 165(3) 2_646 . . . ?
O11 C26 Sm2 C18 85.3(6) . . . . ?
O12 C26 Sm2 C18 -83.7(5) . . . . ?
C23 C26 Sm2 C18 -169(3) 2_646 . . . ?
O8 C18 Sm2 O2 -158.7(6) . . . . ?
O7 C18 Sm2 O2 11.6(6) . . . . ?
C15 C18 Sm2 O2 99(4) 1_655 . . . ?
O8 C18 Sm2 O15 -83.7(6) . . . . ?
O7 C18 Sm2 O15 86.7(6) . . . . ?
C15 C18 Sm2 O15 174(4) 1_655 . . . ?
O7 C18 Sm2 O8 170.3(10) . . . . ?
C15 C18 Sm2 O8 -102(4) 1_655 . . . ?
O8 C18 Sm2 O5 76.4(11) . . . 4_665 ?
O7 C18 Sm2 O5 -113.3(8) . . . 4_665 ?
C15 C18 Sm2 O5 -26(4) 1_655 . . 4_665 ?
O8 C18 Sm2 O11 123.5(6) . . . . ?
O7 C18 Sm2 O11 -66.2(6) . . . . ?
C15 C18 Sm2 O11 21(4) 1_655 . . . ?
O8 C18 Sm2 O16 -10.6(7) . . . . ?
O7 C18 Sm2 O16 159.8(6) . . . . ?
C15 C18 Sm2 O16 -113(4) 1_655 . . . ?
O8 C18 Sm2 O12 69.3(6) . . . . ?
O7 C18 Sm2 O12 -120.4(6) . . . . ?
C15 C18 Sm2 O12 -33(4) 1_655 . . . ?
O8 C18 Sm2 O7 -170.3(10) . . . . ?
C15 C18 Sm2 O7 88(4) 1_655 . . . ?
O8 C18 Sm2 C26 98.2(6) . . . . ?
O7 C18 Sm2 C26 -91.4(6) . . . . ?
C15 C18 Sm2 C26 -4(4) 1_655 . . . ?
O2 C7 O1 Sm1 95.2(12) . . . . ?
C1 C7 O1 Sm1 -75.3(14) . . . . ?
O6 Sm1 O1 C7 -47.6(11) 4_665 . . . ?
O10 Sm1 O1 C7 166.5(11) . . . . ?
O14 Sm1 O1 C7 35.6(11) . . . . ?
O13 Sm1 O1 C7 -122.8(11) . . . . ?
O4 Sm1 O1 C7 118.2(11) 4_565 . . . ?
O3 Sm1 O1 C7 -24.3(13) 4_565 . . . ?
O9 Sm1 O1 C7 111.0(11) . . . . ?
C25 Sm1 O1 C7 138.9(11) . . . . ?
C8 Sm1 O1 C7 66(2) 4_565 . . . ?
O1 C7 O2 Sm2 -63.9(14) . . . . ?
C1 C7 O2 Sm2 106.9(11) . . . . ?
O15 Sm2 O2 C7 158.2(11) . . . . ?
O8 Sm2 O2 C7 -136.0(10) . . . . ?
O5 Sm2 O2 C7 41.5(11) 4_665 . . . ?
O11 Sm2 O2 C7 -41.3(11) . . . . ?
O16 Sm2 O2 C7 103.9(11) . . . . ?
O12 Sm2 O2 C7 -25.0(12) . . . . ?
O7 Sm2 O2 C7 -119.3(11) . . . . ?
C26 Sm2 O2 C7 -32.0(11) . . . . ?
C18 Sm2 O2 C7 -124.4(11) . . . . ?
O4 C8 O3 Sm1 5.3(10) . . . 4_666 ?
C3 C8 O3 Sm1 177.8(8) . . . 4_666 ?
O3 C8 O4 Sm1 -5.5(10) . . . 4_666 ?
C3 C8 O4 Sm1 -177.9(8) . . . 4_666 ?
O6 C17 O5 Sm2 -75.9(13) . . . 4_566 ?
C13 C17 O5 Sm2 106.9(10) . . . 4_566 ?
O5 C17 O6 Sm1 -56.9(16) . . . 4_566 ?
C13 C17 O6 Sm1 120.3(11) . . . 4_566 ?
O8 C18 O7 Sm2 8.8(9) . . . . ?
C15 C18 O7 Sm2 -170.2(8) 1_655 . . . ?
O2 Sm2 O7 C18 -168.8(6) . . . . ?
O15 Sm2 O7 C18 -89.3(6) . . . . ?
O8 Sm2 O7 C18 -5.2(6) . . . . ?
O5 Sm2 O7 C18 139.3(7) 4_665 . . . ?
O11 Sm2 O7 C18 110.2(6) . . . . ?
O16 Sm2 O7 C18 -25.0(7) . . . . ?
O12 Sm2 O7 C18 60.5(6) . . . . ?
C26 Sm2 O7 C18 88.1(6) . . . . ?
O7 C18 O8 Sm2 -9.5(10) . . . . ?
C15 C18 O8 Sm2 169.4(9) 1_655 . . . ?
O2 Sm2 O8 C18 26.9(7) . . . . ?
O15 Sm2 O8 C18 92.2(6) . . . . ?
O5 Sm2 O8 C18 -148.4(6) 4_665 . . . ?
O11 Sm2 O8 C18 -57.8(6) . . . . ?
O16 Sm2 O8 C18 169.5(6) . . . . ?
O12 Sm2 O8 C18 -107.2(6) . . . . ?
O7 Sm2 O8 C18 5.4(6) . . . . ?
C26 Sm2 O8 C18 -81.9(6) . . . . ?
O10 C25 O9 Sm1 -1.2(9) . . . . ?
C19 C25 O9 Sm1 -172.8(7) . . . . ?
O6 Sm1 O9 C25 129.3(6) 4_665 . . . ?
O10 Sm1 O9 C25 0.7(5) . . . . ?
O14 Sm1 O9 C25 177.4(6) . . . . ?
O13 Sm1 O9 C25 -15.0(6) . . . . ?
O1 Sm1 O9 C25 86.2(5) . . . . ?
O4 Sm1 O9 C25 -90.1(5) 4_565 . . . ?
O3 Sm1 O9 C25 -114.4(5) 4_565 . . . ?
C8 Sm1 O9 C25 -100.1(5) 4_565 . . . ?
O9 C25 O10 Sm1 1.3(10) . . . . ?
C19 C25 O10 Sm1 172.5(7) . . . . ?
O6 Sm1 O10 C25 -141.0(5) 4_665 . . . ?
O14 Sm1 O10 C25 -4.7(6) . . . . ?
O13 Sm1 O10 C25 166.7(6) . . . . ?
O1 Sm1 O10 C25 -81.4(5) . . . . ?
O4 Sm1 O10 C25 76.4(5) 4_565 . . . ?
O3 Sm1 O10 C25 104.4(5) 4_565 . . . ?
O9 Sm1 O10 C25 -0.7(5) . . . . ?
C8 Sm1 O10 C25 89.8(6) 4_565 . . . ?
O12 C26 O11 Sm2 11.2(10) . . . . ?
C23 C26 O11 Sm2 -166.0(9) 2_646 . . . ?
O2 Sm2 O11 C26 158.4(6) . . . . ?
O15 Sm2 O11 C26 -160.0(6) . . . . ?
O8 Sm2 O11 C26 -72.6(6) . . . . ?
O5 Sm2 O11 C26 73.8(6) 4_665 . . . ?
O16 Sm2 O11 C26 11.3(7) . . . . ?
O12 Sm2 O11 C26 -6.5(6) . . . . ?
O7 Sm2 O11 C26 -118.0(6) . . . . ?
C18 Sm2 O11 C26 -93.6(6) . . . . ?
O11 C26 O12 Sm2 -10.9(10) . . . . ?
C23 C26 O12 Sm2 166.6(8) 2_646 . . . ?
O2 Sm2 O12 C26 -14.1(6) . . . . ?
O15 Sm2 O12 C26 159.5(6) . . . . ?
O8 Sm2 O12 C26 118.6(6) . . . . ?
O5 Sm2 O12 C26 -83.1(6) 4_665 . . . ?
O11 Sm2 O12 C26 5.7(5) . . . . ?
O16 Sm2 O12 C26 -161.3(6) . . . . ?
O7 Sm2 O12 C26 72.2(6) . . . . ?
C18 Sm2 O12 C26 94.8(6) . . . . ?
O6 Sm1 O13 C28 30.3(11) 4_665 . . . ?
O10 Sm1 O13 C28 179.1(12) . . . . ?
O14 Sm1 O13 C28 -16.2(15) . . . . ?
O1 Sm1 O13 C28 107.0(11) . . . . ?
O4 Sm1 O13 C28 -99.0(12) 4_565 . . . ?
O3 Sm1 O13 C28 -47.4(11) 4_565 . . . ?
O9 Sm1 O13 C28 -167.8(11) . . . . ?
C25 Sm1 O13 C28 -174.7(11) . . . . ?
C8 Sm1 O13 C28 -74.4(12) 4_565 . . . ?
O6 Sm1 O14 C29 2.0(8) 4_665 . . . ?
O10 Sm1 O14 C29 -151.5(7) . . . . ?
O13 Sm1 O14 C29 47.8(11) . . . . ?
O1 Sm1 O14 C29 -79.2(8) . . . . ?
O4 Sm1 O14 C29 130.6(8) 4_565 . . . ?
O3 Sm1 O14 C29 78.8(8) 4_565 . . . ?
O9 Sm1 O14 C29 -154.8(8) . . . . ?
C25 Sm1 O14 C29 -153.6(8) . . . . ?
C8 Sm1 O14 C29 105.3(8) 4_565 . . . ?
O2 Sm2 O15 C30 39.8(10) . . . . ?
O8 Sm2 O15 C30 -94.9(10) . . . . ?
O5 Sm2 O15 C30 116.7(10) 4_665 . . . ?
O11 Sm2 O15 C30 -1.9(13) . . . . ?
O16 Sm2 O15 C30 -175.5(10) . . . . ?
O12 Sm2 O15 C30 -135.3(9) . . . . ?
O7 Sm2 O15 C30 -43.2(10) . . . . ?
C26 Sm2 O15 C30 -58.8(19) . . . . ?
C18 Sm2 O15 C30 -69.6(10) . . . . ?
O2 Sm2 O16 C31 -10.1(14) . . . . ?
O15 Sm2 O16 C31 -65.3(13) . . . . ?
O8 Sm2 O16 C31 -147.5(13) . . . . ?
O5 Sm2 O16 C31 54.6(13) 4_665 . . . ?
O11 Sm2 O16 C31 119.1(12) . . . . ?
O12 Sm2 O16 C31 133.6(13) . . . . ?
O7 Sm2 O16 C31 -132.0(12) . . . . ?
C26 Sm2 O16 C31 124.1(13) . . . . ?
C18 Sm2 O16 C31 -143.0(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.187
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1037095'
_audit_update_record             
;
2014-12-02 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C31 H29 Dy2 O18'
_chemical_formula_sum            'C31 H29 Dy2 O18'
_chemical_formula_weight         1014.54

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'
Dy Dy -0.1892 4.4098 '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/n


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

_cell_length_a                   14.4821(18)
_cell_length_b                   16.7137(19)
_cell_length_c                   19.2130(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.039(3)
_cell_angle_gamma                90.00
_cell_volume                     4421.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5782
_cell_measurement_theta_min      4.839
_cell_measurement_theta_max      55.302

_exptl_crystal_description       block
_exptl_crystal_colour            Light-yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_absorpt_coefficient_mu    3.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5483
_exptl_absorpt_correction_T_max  0.6283
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(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 Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34531
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8702
_reflns_number_gt                6414
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0450P)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         8702
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Dy1 Dy 0.676410(17) 0.343700(17) 0.668810(14) 0.03752(9) Uani 1 1 d . . .
Dy2 Dy 1.077390(18) 0.363800(17) 0.771040(14) 0.03899(9) Uani 1 1 d . . .
C1 C 0.8654(3) 0.3258(3) 0.8862(3) 0.0400(13) Uani 1 1 d . . .
C2 C 0.9472(3) 0.2982(3) 0.9426(3) 0.0365(12) Uani 1 1 d . . .
H2 H 1.0087 0.3055 0.9380 0.044 Uiso 1 1 calc R . .
C3 C 0.9388(4) 0.2603(3) 1.0047(3) 0.0448(13) Uani 1 1 d . . .
C4 C 0.8464(4) 0.2480(3) 1.0100(3) 0.0408(13) Uani 1 1 d . . .
H4 H 0.8392 0.2210 1.0503 0.049 Uiso 1 1 calc R . .
C5 C 0.7648(3) 0.2753(3) 0.9561(3) 0.0423(14) Uani 1 1 d . . .
C6 C 0.7728(3) 0.3136(3) 0.8938(3) 0.0412(13) Uani 1 1 d . . .
H6 H 0.7175 0.3309 0.8575 0.049 Uiso 1 1 calc R . .
C7 C 0.8729(3) 0.3725(3) 0.8238(3) 0.0370(13) Uani 1 1 d . . .
C8 C 1.0219(5) 0.2243(4) 1.0599(3) 0.0503(15) Uani 1 1 d . . .
C9 C 0.6684(4) 0.2614(3) 0.9633(3) 0.0379(12) Uani 1 1 d . . .
C10 C 0.5914(3) 0.2522(3) 0.9694(3) 0.0391(13) Uani 1 1 d . . .
C11 C 0.4957(4) 0.2507(4) 0.9772(3) 0.0469(14) Uani 1 1 d . . .
C12 C 0.4839(3) 0.2176(3) 1.0418(3) 0.0397(13) Uani 1 1 d . . .
H12 H 0.5367 0.1945 1.0767 0.048 Uiso 1 1 calc R . .
C13 C 0.3943(3) 0.2194(4) 1.0532(3) 0.0438(14) Uani 1 1 d . . .
C14 C 0.3137(3) 0.2539(3) 1.0058(3) 0.0418(13) Uani 1 1 d . . .
H14 H 0.2545 0.2549 1.0152 0.050 Uiso 1 1 calc R . .
C15 C 0.3251(3) 0.2884(3) 0.9408(3) 0.0386(13) Uani 1 1 d . . .
C16 C 0.4153(3) 0.2854(4) 0.9295(3) 0.0455(14) Uani 1 1 d . . .
H16 H 0.4214 0.3083 0.8870 0.055 Uiso 1 1 calc R . .
C17 C 0.3821(4) 0.1871(4) 1.1213(3) 0.0462(14) Uani 1 1 d . . .
C18 C 1.2441(4) 0.3230(4) 0.8856(3) 0.0450(14) Uani 1 1 d . . .
C19 C 0.5438(4) 0.4929(3) 0.7888(3) 0.0395(13) Uani 1 1 d . . .
C20 C 0.5369(4) 0.4730(3) 0.8582(3) 0.0365(12) Uani 1 1 d . . .
H20 H 0.5571 0.4227 0.8776 0.044 Uiso 1 1 calc R . .
C21 C 0.5008(3) 0.5265(3) 0.8983(3) 0.0338(11) Uani 1 1 d . . .
C22 C 0.4679(4) 0.6006(3) 0.8681(3) 0.0424(13) Uani 1 1 d . . .
H22 H 0.4415 0.6361 0.8940 0.051 Uiso 1 1 calc R . .
C23 C 0.4736(4) 0.6227(3) 0.7991(3) 0.0425(13) Uani 1 1 d . . .
C24 C 0.5104(4) 0.5689(3) 0.7607(3) 0.0429(13) Uani 1 1 d . . .
H24 H 0.5133 0.5832 0.7147 0.051 Uiso 1 1 calc R . .
C25 C 0.5823(3) 0.4378(4) 0.7428(3) 0.0432(14) Uani 1 1 d . . .
C26 C 1.0529(4) 0.2026(4) 0.7337(4) 0.0497(15) Uani 1 1 d . . .
C27 C 0.5000(4) 0.5085(3) 0.9707(3) 0.0405(13) Uani 1 1 d . . .
C28 C 0.7032(4) 0.4431(3) 0.5075(3) 0.0440(13) Uani 1 1 d . . .
H28A H 0.7694 0.4602 0.5186 0.066 Uiso 1 1 calc R . .
H28B H 0.6609 0.4839 0.4798 0.066 Uiso 1 1 calc R . .
H28C H 0.6940 0.3946 0.4794 0.066 Uiso 1 1 calc R . .
C29 C 0.7432(3) 0.1453(3) 0.7385(3) 0.0323(12) Uani 1 1 d . . .
H29A H 0.7473 0.1242 0.6931 0.048 Uiso 1 1 calc R . .
H29B H 0.7151 0.1059 0.7623 0.048 Uiso 1 1 calc R . .
H29C H 0.8070 0.1588 0.7696 0.048 Uiso 1 1 calc R . .
C30 C 1.1279(3) 0.5539(3) 0.8817(3) 0.0334(12) Uani 1 1 d . . .
H30A H 1.0886 0.5375 0.9113 0.050 Uiso 1 1 calc R . .
H30B H 1.1067 0.6054 0.8606 0.050 Uiso 1 1 calc R . .
H30C H 1.1946 0.5571 0.9115 0.050 Uiso 1 1 calc R . .
C31 C 1.1345(5) 0.4986(4) 0.6312(3) 0.0589(17) Uani 1 1 d . . .
H31A H 1.0674 0.5090 0.6056 0.088 Uiso 1 1 calc R . .
H31B H 1.1671 0.4826 0.5969 0.088 Uiso 1 1 calc R . .
H31C H 1.1642 0.5462 0.6562 0.088 Uiso 1 1 calc R . .
O1 O 0.7994(2) 0.3855(2) 0.77307(18) 0.0371(8) Uani 1 1 d . . .
O2 O 0.9565(2) 0.3888(2) 0.8208(2) 0.0443(9) Uani 1 1 d . . .
O3 O 1.1062(2) 0.2423(2) 1.0614(2) 0.0465(10) Uani 1 1 d . . .
O4 O 1.0064(2) 0.1809(2) 1.1061(2) 0.0380(8) Uani 1 1 d . . .
O5 O 0.4495(3) 0.1390(2) 1.1625(2) 0.0509(10) Uani 1 1 d . . .
O6 O 0.3075(2) 0.2055(2) 1.1408(2) 0.0446(10) Uani 1 1 d . . .
O7 O 1.1670(2) 0.3256(2) 0.8977(2) 0.0465(9) Uani 1 1 d . . .
O8 O 1.2452(3) 0.3483(2) 0.8270(2) 0.0491(10) Uani 1 1 d . . .
O9 O 0.5915(2) 0.3648(2) 0.76145(19) 0.0412(9) Uani 1 1 d . . .
O10 O 0.6154(3) 0.4666(2) 0.6958(2) 0.0449(9) Uani 1 1 d . . .
O11 O 1.0233(3) 0.2295(2) 0.7793(2) 0.0483(9) Uani 1 1 d . . .
O12 O 1.1154(3) 0.2452(2) 0.7101(2) 0.0538(10) Uani 1 1 d . . .
O13 O 0.6814(3) 0.4290(2) 0.5735(2) 0.0493(10) Uani 1 1 d . . .
O14 O 0.6820(2) 0.2173(2) 0.7241(2) 0.0478(10) Uani 1 1 d . . .
H14A H 0.6807 0.2294 0.7668 0.057 Uiso 1 1 d R . .
O15 O 1.1180(2) 0.4925(2) 0.8202(2) 0.0460(9) Uani 1 1 d . . .
H15A H 1.1349 0.5039 0.7827 0.055 Uiso 1 1 d R . .
O16 O 1.1421(3) 0.4313(2) 0.6872(2) 0.0508(10) Uani 1 1 d . . .
H16A H 1.1997 0.4391 0.7149 0.061 Uiso 1 1 d R . .
O1W O 0.5215(16) 0.5060(12) 0.5178(7) 0.072(5) Uani 0.30 1 d P . .
H1Y H 0.5580 0.4867 0.5578 0.086 Uiso 0.30 1 d PR . .
H1X H 0.5298 0.5563 0.5170 0.086 Uiso 0.30 1 d PR . .
O2W O 0.7070(11) 0.0717(9) 0.8910(8) 0.078(5) Uani 0.30 1 d P . .
H2X H 0.6663 0.0336 0.8784 0.094 Uiso 0.30 1 d PR . .
H2Y H 0.7067 0.0901 0.9322 0.094 Uiso 0.30 1 d PR . .
O3W O 0.3376(6) 0.4277(6) 0.7307(6) 0.063(3) Uani 0.40 1 d P . .
H3X H 0.3767 0.3896 0.7480 0.076 Uiso 0.40 1 d PR . .
H3Y H 0.3691 0.4713 0.7347 0.076 Uiso 0.40 1 d PR . .
O4W O 0.3781(8) 0.1601(8) 0.7836(8) 0.058(4) Uani 0.30 1 d P . .
H4Y H 0.3698 0.2095 0.7731 0.070 Uiso 0.30 1 d PR . .
H4X H 0.4128 0.1391 0.7600 0.070 Uiso 0.30 1 d PR . .
O5W O 0.0770(12) 0.4209(10) 0.1287(9) 0.087(5) Uani 0.30 1 d P . .
H5X H 0.0664 0.3818 0.0989 0.104 Uiso 0.30 1 d PR . .
H5Y H 0.1196 0.4514 0.1209 0.104 Uiso 0.30 1 d PR . .
O6W O 0.2451(7) 0.4517(7) 0.0603(6) 0.078(4) Uani 0.40 1 d P . .
H6X H 0.2841 0.4863 0.0859 0.094 Uiso 0.40 1 d PR . .
H6Y H 0.2755 0.4084 0.0596 0.094 Uiso 0.40 1 d PR . .


_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
Dy1 O6 2.281(3) 4_665 ?
Dy1 O1 2.337(3) . ?
Dy1 O13 2.339(4) . ?
Dy1 O14 2.355(4) . ?
Dy1 O10 2.356(4) . ?
Dy1 O4 2.418(3) 4_565 ?
Dy1 O3 2.462(4) 4_565 ?
Dy1 O9 2.482(3) . ?
Dy1 C8 2.789(7) 4_565 ?
Dy2 O2 2.278(3) . ?
Dy2 O5 2.322(4) 4_665 ?
Dy2 O8 2.348(4) . ?
Dy2 O15 2.350(4) . ?
Dy2 O16 2.382(4) . ?
Dy2 O11 2.399(4) . ?
Dy2 O12 2.449(4) . ?
Dy2 O7 2.461(4) . ?
Dy2 H15A 2.4717 . ?
C1 C6 1.407(6) . ?
C1 C2 1.413(7) . ?
C1 C7 1.463(7) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(7) . ?
C3 C8 1.464(8) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(7) . ?
C5 C9 1.464(6) . ?
C6 H6 0.9300 . ?
C7 O1 1.221(6) . ?
C7 O2 1.260(5) . ?
C8 O4 1.220(7) . ?
C8 O3 1.248(7) . ?
C8 Dy1 2.789(7) 4_666 ?
C9 C10 1.168(6) . ?
C10 C11 1.440(7) . ?
C11 C16 1.368(8) . ?
C11 C12 1.416(8) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(7) . ?
C13 C17 1.475(8) . ?
C14 C15 1.431(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(6) . ?
C15 C18 1.437(8) 1_455 ?
C16 H16 0.9300 . ?
C17 O6 1.287(6) . ?
C17 O5 1.321(7) . ?
C18 O8 1.207(7) . ?
C18 O7 1.209(6) . ?
C18 C15 1.437(8) 1_655 ?
C19 C24 1.406(8) . ?
C19 C20 1.409(7) . ?
C19 C25 1.498(8) . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(7) . ?
C21 C27 1.428(7) . ?
C22 C23 1.403(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(7) . ?
C23 C26 1.476(8) 2_656 ?
C24 H24 0.9300 . ?
C25 O10 1.243(6) . ?
C25 O9 1.268(7) . ?
C26 O11 1.176(6) . ?
C26 O12 1.337(7) . ?
C26 C23 1.476(8) 2_646 ?
C27 C27 1.160(10) 3_667 ?
C28 O13 1.419(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O14 1.468(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O15 1.537(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O16 1.537(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 Dy1 2.462(4) 4_666 ?
O4 Dy1 2.418(3) 4_666 ?
O5 Dy2 2.322(4) 4_566 ?
O6 Dy1 2.281(3) 4_566 ?
O14 H14A 0.8500 . ?
O15 H15A 0.8499 . ?
O16 H16A 0.8499 . ?
O1W O1W 0.79(3) 3_666 ?
O1W H1Y 0.8500 . ?
O1W H1X 0.8500 . ?
O2W H2X 0.8500 . ?
O2W H2Y 0.8500 . ?
O3W H3X 0.8500 . ?
O3W H3Y 0.8500 . ?
O4W H4Y 0.8500 . ?
O4W H4X 0.8500 . ?
O5W H5X 0.8499 . ?
O5W H5Y 0.8500 . ?
O6W H6X 0.8500 . ?
O6W H6Y 0.8501 . ?

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
O6 Dy1 O1 80.86(12) 4_665 . ?
O6 Dy1 O13 78.80(13) 4_665 . ?
O1 Dy1 O13 106.76(12) . . ?
O6 Dy1 O14 82.39(13) 4_665 . ?
O1 Dy1 O14 88.33(13) . . ?
O13 Dy1 O14 153.49(13) . . ?
O6 Dy1 O10 139.68(13) 4_665 . ?
O1 Dy1 O10 77.82(12) . . ?
O13 Dy1 O10 75.23(13) . . ?
O14 Dy1 O10 130.24(13) . . ?
O6 Dy1 O4 127.91(13) 4_665 4_565 ?
O1 Dy1 O4 150.00(11) . 4_565 ?
O13 Dy1 O4 89.28(12) . 4_565 ?
O14 Dy1 O4 87.69(12) . 4_565 ?
O10 Dy1 O4 82.22(12) . 4_565 ?
O6 Dy1 O3 75.49(13) 4_665 4_565 ?
O1 Dy1 O3 154.21(12) . 4_565 ?
O13 Dy1 O3 78.75(13) . 4_565 ?
O14 Dy1 O3 78.58(12) . 4_565 ?
O10 Dy1 O3 127.42(13) . 4_565 ?
O4 Dy1 O3 52.43(12) 4_565 4_565 ?
O6 Dy1 O9 148.62(13) 4_665 . ?
O1 Dy1 O9 76.02(11) . . ?
O13 Dy1 O9 128.09(14) . . ?
O14 Dy1 O9 76.08(13) . . ?
O10 Dy1 O9 54.26(13) . . ?
O4 Dy1 O9 74.17(12) 4_565 . ?
O3 Dy1 O9 121.08(11) 4_565 . ?
O6 Dy1 C8 102.05(16) 4_665 4_565 ?
O1 Dy1 C8 170.49(14) . 4_565 ?
O13 Dy1 C8 82.73(14) . 4_565 ?
O14 Dy1 C8 83.13(15) . 4_565 ?
O10 Dy1 C8 104.60(16) . 4_565 ?
O4 Dy1 C8 25.87(14) 4_565 4_565 ?
O3 Dy1 C8 26.58(14) 4_565 4_565 ?
O9 Dy1 C8 97.78(15) . 4_565 ?
O2 Dy2 O5 82.95(14) . 4_665 ?
O2 Dy2 O8 130.47(13) . . ?
O5 Dy2 O8 146.54(14) 4_665 . ?
O2 Dy2 O15 78.05(13) . . ?
O5 Dy2 O15 114.22(13) 4_665 . ?
O8 Dy2 O15 79.76(13) . . ?
O2 Dy2 O16 135.30(13) . . ?
O5 Dy2 O16 76.92(14) 4_665 . ?
O8 Dy2 O16 78.13(14) . . ?
O15 Dy2 O16 74.72(13) . . ?
O2 Dy2 O11 80.48(14) . . ?
O5 Dy2 O11 81.64(13) 4_665 . ?
O8 Dy2 O11 100.32(13) . . ?
O15 Dy2 O11 151.20(13) . . ?
O16 Dy2 O11 133.82(14) . . ?
O2 Dy2 O12 131.64(14) . . ?
O5 Dy2 O12 77.84(13) 4_665 . ?
O8 Dy2 O12 77.04(13) . . ?
O15 Dy2 O12 150.16(13) . . ?
O16 Dy2 O12 82.32(14) . . ?
O11 Dy2 O12 53.19(13) . . ?
O2 Dy2 O7 82.59(12) . . ?
O5 Dy2 O7 155.87(13) 4_665 . ?
O8 Dy2 O7 50.53(13) . . ?
O15 Dy2 O7 81.38(13) . . ?
O16 Dy2 O7 126.43(13) . . ?
O11 Dy2 O7 77.00(12) . . ?
O12 Dy2 O7 97.78(13) . . ?
O2 Dy2 H15A 94.0 . . ?
O5 Dy2 H15A 104.7 4_665 . ?
O8 Dy2 H15A 78.0 . . ?
O15 Dy2 H15A 20.1 . . ?
O16 Dy2 H15A 54.6 . . ?
O11 Dy2 H15A 171.1 . . ?
O12 Dy2 H15A 133.7 . . ?
O7 Dy2 H15A 95.5 . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C7 118.5(5) . . ?
C2 C1 C7 123.0(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 C8 118.8(5) . . ?
C2 C3 C8 122.5(5) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 C9 119.7(5) . . ?
C6 C5 C9 119.3(5) . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 O2 122.5(5) . . ?
O1 C7 C1 118.8(4) . . ?
O2 C7 C1 118.1(4) . . ?
O4 C8 O3 121.7(6) . . ?
O4 C8 C3 118.3(5) . . ?
O3 C8 C3 119.8(6) . . ?
O4 C8 Dy1 59.9(3) . 4_666 ?
O3 C8 Dy1 61.9(3) . 4_666 ?
C3 C8 Dy1 177.8(4) . 4_666 ?
C10 C9 C5 178.4(6) . . ?
C9 C10 C11 173.5(6) . . ?
C16 C11 C12 116.4(5) . . ?
C16 C11 C10 124.7(5) . . ?
C12 C11 C10 118.6(5) . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 123.6(5) . . ?
C14 C13 C17 115.7(4) . . ?
C12 C13 C17 120.5(5) . . ?
C13 C14 C15 116.5(4) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 C18 119.5(5) . 1_455 ?
C14 C15 C18 121.1(4) . 1_455 ?
C11 C16 C15 123.8(6) . . ?
C11 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
O6 C17 O5 120.1(5) . . ?
O6 C17 C13 120.8(5) . . ?
O5 C17 C13 119.1(5) . . ?
O8 C18 O7 116.5(5) . . ?
O8 C18 C15 125.7(5) . 1_655 ?
O7 C18 C15 117.7(5) . 1_655 ?
C24 C19 C20 117.3(5) . . ?
C24 C19 C25 118.5(5) . . ?
C20 C19 C25 124.2(5) . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 C27 121.7(5) . . ?
C22 C21 C27 119.2(5) . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 C26 117.1(5) . 2_656 ?
C22 C23 C26 124.0(5) . 2_656 ?
C23 C24 C19 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
O10 C25 O9 123.2(5) . . ?
O10 C25 C19 119.2(5) . . ?
O9 C25 C19 116.8(5) . . ?
O11 C26 O12 119.3(5) . . ?
O11 C26 C23 123.9(6) . 2_646 ?
O12 C26 C23 116.7(5) . 2_646 ?
C27 C27 C21 177.8(8) 3_667 . ?
O13 C28 H28A 109.5 . . ?
O13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O14 C29 H29A 109.5 . . ?
O14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O15 C30 H30A 109.5 . . ?
O15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O16 C31 H31A 109.5 . . ?
O16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 O1 Dy1 151.2(3) . . ?
C7 O2 Dy2 148.7(4) . . ?
C8 O3 Dy1 91.5(4) . 4_666 ?
C8 O4 Dy1 94.3(3) . 4_666 ?
C17 O5 Dy2 141.8(4) . 4_566 ?
C17 O6 Dy1 144.9(4) . 4_566 ?
C18 O7 Dy2 93.2(4) . . ?
C18 O8 Dy2 98.9(3) . . ?
C25 O9 Dy1 88.0(3) . . ?
C25 O10 Dy1 94.4(3) . . ?
C26 O11 Dy2 96.1(4) . . ?
C26 O12 Dy2 89.6(3) . . ?
C28 O13 Dy1 150.5(3) . . ?
C29 O14 Dy1 139.0(3) . . ?
C29 O14 H14A 101.8 . . ?
Dy1 O14 H14A 102.4 . . ?
C30 O15 Dy2 150.7(3) . . ?
C30 O15 H15A 121.2 . . ?
Dy2 O15 H15A 88.1 . . ?
C31 O16 Dy2 149.5(3) . . ?
C31 O16 H16A 99.7 . . ?
Dy2 O16 H16A 99.5 . . ?
O1W O1W H1Y 141.8 3_666 . ?
O1W O1W H1X 108.1 3_666 . ?
H1Y O1W H1X 109.8 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4Y O4W H4X 109.8 . . ?
H5X O5W H5Y 109.5 . . ?
H6X O6W H6Y 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.143
