# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_dy2
_database_code_depnum_ccdc_archive 'CCDC 1418657'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H102 Dy2 O8'
_chemical_formula_weight         1324.46

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'
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           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   19.3566(3)
_cell_length_b                   15.6297(2)
_cell_length_c                   20.7260(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6270.38(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    31125
_cell_measurement_theta_min      3.4140
_cell_measurement_theta_max      30.2110

_exptl_crystal_description       block
_exptl_crystal_colour            'light greenish yellow'
_exptl_crystal_size_max          0.4223
_exptl_crystal_size_mid          0.3552
_exptl_crystal_size_min          0.2168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92012
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.28
_reflns_number_total             7772
_reflns_number_gt                6260
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0191P)²+8.1844P] 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         7772
_refine_ls_number_parameters     339
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.012784(6) 0.607231(7) 0.036549(5) 0.02022(4) Uani 1 1 d D . .
C1 C 0.02177(13) 0.58438(16) 0.20139(12) 0.0221(5) Uani 1 1 d . . .
O1 O 0.01352(9) 0.58887(12) 0.13664(8) 0.0243(4) Uani 1 1 d . . .
O2 O 0.08089(9) 0.70888(11) 0.01339(9) 0.0248(4) Uani 1 1 d . . .
C2 C -0.03077(13) 0.61658(16) 0.24278(12) 0.0236(5) Uani 1 1 d . . .
O3 O -0.07825(9) 0.69485(12) -0.00394(9) 0.0292(4) Uani 1 1 d . . .
C3 C -0.01749(15) 0.61769(18) 0.30882(13) 0.0296(6) Uani 1 1 d . . .
H3A H -0.0515 0.6404 0.3371 0.035 Uiso 1 1 calc R . .
O4 O -0.06482(10) 0.50200(12) 0.01388(9) 0.0301(4) Uani 1 1 d D . .
H4A H -0.1062(9) 0.4977(17) 0.0260(14) 0.036 Uiso 1 1 d D . .
C4 C 0.04329(16) 0.5870(2) 0.33457(13) 0.0365(7) Uani 1 1 d . . .
H4B H 0.0517 0.5907 0.3796 0.044 Uiso 1 1 calc R . .
C5 C 0.09156(15) 0.55110(19) 0.29424(13) 0.0339(6) Uani 1 1 d . . .
H5A H 0.1325 0.5280 0.3124 0.041 Uiso 1 1 calc R . .
C6 C 0.08259(13) 0.54734(17) 0.22771(12) 0.0262(5) Uani 1 1 d . . .
C7 C -0.10116(14) 0.64719(17) 0.21742(12) 0.0266(5) Uani 1 1 d . . .
C8 C -0.09231(16) 0.72815(18) 0.17650(14) 0.0367(7) Uani 1 1 d . . .
H8A H -0.0704 0.7729 0.2025 0.055 Uiso 1 1 calc R . .
H8B H -0.1377 0.7480 0.1618 0.055 Uiso 1 1 calc R . .
H8C H -0.0632 0.7153 0.1390 0.055 Uiso 1 1 calc R . .
C9 C -0.13534(14) 0.57554(19) 0.17831(13) 0.0308(6) Uani 1 1 d . . .
H9A H -0.1404 0.5246 0.2055 0.046 Uiso 1 1 calc R . .
H9B H -0.1065 0.5618 0.1409 0.046 Uiso 1 1 calc R . .
H9C H -0.1810 0.5945 0.1636 0.046 Uiso 1 1 calc R . .
C10 C -0.15152(15) 0.6699(2) 0.27206(14) 0.0376(7) Uani 1 1 d . . .
H10A H -0.1317 0.7157 0.2985 0.056 Uiso 1 1 calc R . .
H10B H -0.1595 0.6192 0.2990 0.056 Uiso 1 1 calc R . .
H10C H -0.1955 0.6891 0.2536 0.056 Uiso 1 1 calc R . .
C11 C 0.13529(14) 0.49912(18) 0.18589(13) 0.0301(6) Uani 1 1 d . . .
C12 C 0.09855(16) 0.42541(19) 0.15070(15) 0.0377(7) Uani 1 1 d . . .
H12A H 0.1320 0.3944 0.1239 0.057 Uiso 1 1 calc R . .
H12B H 0.0618 0.4486 0.1233 0.057 Uiso 1 1 calc R . .
H12C H 0.0784 0.3862 0.1825 0.057 Uiso 1 1 calc R . .
C13 C 0.17185(15) 0.5583(2) 0.13732(15) 0.0397(7) Uani 1 1 d . . .
H13A H 0.1373 0.5868 0.1103 0.060 Uiso 1 1 calc R . .
H13B H 0.2028 0.5244 0.1100 0.060 Uiso 1 1 calc R . .
H13C H 0.1987 0.6015 0.1607 0.060 Uiso 1 1 calc R . .
C14 C 0.19266(17) 0.4575(2) 0.22668(17) 0.0476(8) Uani 1 1 d . . .
H14A H 0.2251 0.4275 0.1982 0.071 Uiso 1 1 calc R . .
H14B H 0.1721 0.4166 0.2569 0.071 Uiso 1 1 calc R . .
H14C H 0.2174 0.5019 0.2508 0.071 Uiso 1 1 calc R . .
C15 C 0.11942(13) 0.77505(15) -0.00784(13) 0.0235(5) Uani 1 1 d . . .
C16 C 0.12762(14) 0.84988(17) 0.03069(14) 0.0285(6) Uani 1 1 d . . .
C17 C 0.16689(15) 0.91713(18) 0.00498(16) 0.0357(7) Uani 1 1 d . . .
H17A H 0.1727 0.9676 0.0300 0.043 Uiso 1 1 calc R . .
C18 C 0.19717(16) 0.91310(18) -0.05459(16) 0.0370(7) Uani 1 1 d . . .
H18A H 0.2229 0.9603 -0.0706 0.044 Uiso 1 1 calc R . .
C19 C 0.19003(14) 0.84033(18) -0.09115(14) 0.0320(6) Uani 1 1 d . . .
H19A H 0.2116 0.8378 -0.1323 0.038 Uiso 1 1 calc R . .
C20 C 0.15207(13) 0.77005(16) -0.06956(13) 0.0247(5) Uani 1 1 d . . .
C21 C 0.09338(16) 0.86050(18) 0.09724(14) 0.0351(6) Uani 1 1 d . . .
C22 C 0.1121(2) 0.7877(2) 0.14337(15) 0.0476(8) Uani 1 1 d . . .
H22A H 0.1624 0.7846 0.1481 0.071 Uiso 1 1 calc R . .
H22B H 0.0948 0.7334 0.1260 0.071 Uiso 1 1 calc R . .
H22C H 0.0910 0.7983 0.1856 0.071 Uiso 1 1 calc R . .
C23 C 0.01457(16) 0.8671(2) 0.08880(17) 0.0409(7) Uani 1 1 d . . .
H23A H 0.0038 0.9141 0.0591 0.061 Uiso 1 1 calc R . .
H23B H -0.0070 0.8782 0.1307 0.061 Uiso 1 1 calc R . .
H23C H -0.0032 0.8133 0.0711 0.061 Uiso 1 1 calc R . .
C24 C 0.1159(2) 0.9437(2) 0.13122(18) 0.0522(9) Uani 1 1 d . . .
H24A H 0.1051 0.9928 0.1036 0.078 Uiso 1 1 calc R . .
H24B H 0.1658 0.9420 0.1394 0.078 Uiso 1 1 calc R . .
H24C H 0.0912 0.9493 0.1723 0.078 Uiso 1 1 calc R . .
C25 C 0.14909(13) 0.68924(17) -0.11166(13) 0.0271(5) Uani 1 1 d . . .
C26 C 0.18716(14) 0.61702(17) -0.07632(15) 0.0322(6) Uani 1 1 d . . .
H26A H 0.1858 0.5649 -0.1026 0.048 Uiso 1 1 calc R . .
H26B H 0.1647 0.6063 -0.0347 0.048 Uiso 1 1 calc R . .
H26C H 0.2353 0.6338 -0.0691 0.048 Uiso 1 1 calc R . .
C27 C 0.18572(17) 0.7008(2) -0.17708(15) 0.0429(8) Uani 1 1 d . . .
H27A H 0.1630 0.7466 -0.2015 0.064 Uiso 1 1 calc R . .
H27B H 0.1832 0.6473 -0.2016 0.064 Uiso 1 1 calc R . .
H27C H 0.2342 0.7159 -0.1698 0.064 Uiso 1 1 calc R . .
C28 C 0.07443(14) 0.66469(18) -0.12877(13) 0.0295(6) Uani 1 1 d . . .
H28A H 0.0479 0.6561 -0.0890 0.044 Uiso 1 1 calc R . .
H28B H 0.0745 0.6117 -0.1540 0.044 Uiso 1 1 calc R . .
H28C H 0.0533 0.7106 -0.1542 0.044 Uiso 1 1 calc R . .
C29 C -0.07079(15) 0.76837(17) -0.04685(13) 0.0309(6) Uani 1 1 d . . .
H29A H -0.0656 0.7498 -0.0923 0.037 Uiso 1 1 calc R . .
H29B H -0.0302 0.8034 -0.0346 0.037 Uiso 1 1 calc R . .
C30 C -0.13716(16) 0.81781(19) -0.03745(15) 0.0377(7) Uani 1 1 d . . .
H30A H -0.1465 0.8562 -0.0744 0.045 Uiso 1 1 calc R . .
H30B H -0.1361 0.8518 0.0028 0.045 Uiso 1 1 calc R . .
C31 C -0.18989(16) 0.7460(2) -0.03360(15) 0.0385(7) Uani 1 1 d . . .
H31A H -0.2324 0.7649 -0.0112 0.046 Uiso 1 1 calc R . .
H31C H -0.2022 0.7248 -0.0771 0.046 Uiso 1 1 calc R . .
C32 C -0.15230(14) 0.6782(2) 0.00483(15) 0.0361(7) Uani 1 1 d . . .
H32C H -0.1649 0.6820 0.0510 0.043 Uiso 1 1 calc R . .
H32A H -0.1643 0.6204 -0.0112 0.043 Uiso 1 1 calc R . .


_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 O1 2.0943(17) . ?
Dy1 O2 2.1196(17) . ?
Dy1 O4 2.2409(19) 5_565 ?
Dy1 O4 2.2765(19) . ?
Dy1 O3 2.3843(18) . ?
Dy1 Dy1 3.7116(2) 5_565 ?
C1 O1 1.353(3) . ?
C1 C6 1.421(4) . ?
C1 C2 1.422(4) . ?
O2 C15 1.349(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.537(4) . ?
O3 C29 1.460(3) . ?
O3 C32 1.468(3) . ?
C3 C4 1.378(4) . ?
O4 Dy1 2.2409(19) 5_565 ?
C4 C5 1.374(4) . ?
C5 C6 1.391(4) . ?
C6 C11 1.536(4) . ?
C7 C9 1.533(4) . ?
C7 C8 1.533(4) . ?
C7 C10 1.536(4) . ?
C11 C12 1.538(4) . ?
C11 C13 1.540(4) . ?
C11 C14 1.540(4) . ?
C15 C16 1.425(4) . ?
C15 C20 1.429(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.539(4) . ?
C17 C18 1.368(4) . ?
C18 C19 1.374(4) . ?
C19 C20 1.395(4) . ?
C20 C25 1.536(4) . ?
C21 C22 1.530(4) . ?
C21 C23 1.539(4) . ?
C21 C24 1.542(4) . ?
C25 C26 1.534(4) . ?
C25 C28 1.537(4) . ?
C25 C27 1.541(4) . ?
C29 C30 1.512(4) . ?
C30 C31 1.519(4) . ?
C31 C32 1.512(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O2 108.83(7) . . ?
O1 Dy1 O4 110.76(7) . 5_565 ?
O2 Dy1 O4 100.71(7) . 5_565 ?
O1 Dy1 O4 96.32(7) . . ?
O2 Dy1 O4 154.85(7) . . ?
O4 Dy1 O4 69.51(8) 5_565 . ?
O1 Dy1 O3 115.62(7) . . ?
O2 Dy1 O3 87.10(6) . . ?
O4 Dy1 O3 127.28(7) 5_565 . ?
O4 Dy1 O3 81.64(7) . . ?
O1 Dy1 Dy1 106.35(5) . 5_565 ?
O2 Dy1 Dy1 131.87(5) . 5_565 ?
O4 Dy1 Dy1 35.07(5) 5_565 5_565 ?
O4 Dy1 Dy1 34.44(5) . 5_565 ?
O3 Dy1 Dy1 106.05(5) . 5_565 ?
O1 C1 C6 120.0(2) . . ?
O1 C1 C2 119.7(2) . . ?
C6 C1 C2 120.3(2) . . ?
C1 O1 Dy1 171.97(17) . . ?
C15 O2 Dy1 172.97(16) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 119.7(2) . . ?
C1 C2 C7 122.5(2) . . ?
C29 O3 C32 108.1(2) . . ?
C29 O3 Dy1 126.39(15) . . ?
C32 O3 Dy1 125.20(16) . . ?
C4 C3 C2 122.3(3) . . ?
Dy1 O4 Dy1 110.49(8) 5_565 . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 C6 122.4(3) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C11 119.8(2) . . ?
C1 C6 C11 122.2(2) . . ?
C9 C7 C8 111.0(2) . . ?
C9 C7 C10 106.5(2) . . ?
C8 C7 C10 106.8(2) . . ?
C9 C7 C2 109.7(2) . . ?
C8 C7 C2 110.3(2) . . ?
C10 C7 C2 112.5(2) . . ?
C6 C11 C12 109.1(2) . . ?
C6 C11 C13 112.3(2) . . ?
C12 C11 C13 110.7(2) . . ?
C6 C11 C14 112.1(2) . . ?
C12 C11 C14 106.1(2) . . ?
C13 C11 C14 106.4(2) . . ?
O2 C15 C16 120.5(2) . . ?
O2 C15 C20 119.7(2) . . ?
C16 C15 C20 119.8(2) . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 C21 119.5(2) . . ?
C15 C16 C21 122.9(2) . . ?
C18 C17 C16 122.7(3) . . ?
C17 C18 C19 119.5(3) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C20 C15 118.5(2) . . ?
C19 C20 C25 119.0(2) . . ?
C15 C20 C25 122.5(2) . . ?
C22 C21 C23 110.8(3) . . ?
C22 C21 C16 112.2(3) . . ?
C23 C21 C16 109.4(2) . . ?
C22 C21 C24 106.0(3) . . ?
C23 C21 C24 106.0(3) . . ?
C16 C21 C24 112.2(3) . . ?
C26 C25 C20 108.4(2) . . ?
C26 C25 C28 112.2(2) . . ?
C20 C25 C28 111.8(2) . . ?
C26 C25 C27 106.6(2) . . ?
C20 C25 C27 112.7(2) . . ?
C28 C25 C27 105.0(2) . . ?
O3 C29 C30 103.9(2) . . ?
C29 C30 C31 101.5(2) . . ?
C32 C31 C30 102.8(2) . . ?
O3 C32 C31 106.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_y2
_database_code_depnum_ccdc_archive 'CCDC 1418658'
_audit_update_record             
;
2016-01-09 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H102 O8 Y2'
_chemical_formula_weight         1177.28

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'
Y Y -2.7962 3.5667 '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 a'

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

_cell_length_a                   19.3525(5)
_cell_length_b                   15.6285(3)
_cell_length_c                   20.6896(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6257.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    14718
_cell_measurement_theta_min      3.3320
_cell_measurement_theta_max      26.7280

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2063
_exptl_crystal_size_mid          0.1895
_exptl_crystal_size_min          0.1299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90879
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         28.69
_reflns_number_total             8077
_reflns_number_gt                5785
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+3.8200P] 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         8077
_refine_ls_number_parameters     349
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.012693(10) 0.394056(11) 0.463002(9) 0.01910(6) Uani 1 1 d D . .
O1 O 0.01314(7) 0.41155(9) 0.36343(6) 0.0239(3) Uani 1 1 d . . .
O2 O 0.08077(7) 0.29218(8) 0.48600(7) 0.0236(3) Uani 1 1 d . . .
O3 O -0.07727(7) 0.30608(9) 0.50342(7) 0.0272(3) Uani 1 1 d . . .
O4 O 0.06469(8) 0.50170(9) 0.51272(7) 0.0259(3) Uani 1 1 d D . .
H4' H 0.1041(9) 0.4968(15) 0.5243(11) 0.031 Uiso 1 1 d D . .
C1 C 0.02116(11) 0.41547(12) 0.29859(9) 0.0221(4) Uani 1 1 d . . .
C2 C -0.03135(11) 0.38335(12) 0.25692(10) 0.0235(4) Uani 1 1 d . . .
C3 C -0.01806(12) 0.38176(14) 0.19106(10) 0.0304(5) Uani 1 1 d . . .
H3A H -0.0521 0.3590 0.1628 0.037 Uiso 1 1 calc R . .
C4 C 0.04272(13) 0.41195(16) 0.16510(11) 0.0374(6) Uani 1 1 d . . .
H4 H 0.0511 0.4079 0.1199 0.045 Uiso 1 1 calc R . .
C5 C 0.09120(12) 0.44797(15) 0.20528(11) 0.0328(5) Uani 1 1 d . . .
H5A H 0.1323 0.4706 0.1869 0.039 Uiso 1 1 calc R . .
C6 C 0.08213(11) 0.45244(13) 0.27196(10) 0.0253(4) Uani 1 1 d . . .
C7 C -0.10190(11) 0.35283(14) 0.28248(10) 0.0258(5) Uani 1 1 d . . .
C8 C -0.15235(12) 0.33041(16) 0.22798(11) 0.0357(5) Uani 1 1 d . . .
H8A H -0.1340 0.2822 0.2030 0.054 Uiso 1 1 calc R . .
H8B H -0.1582 0.3801 0.1996 0.054 Uiso 1 1 calc R . .
H8C H -0.1972 0.3146 0.2465 0.054 Uiso 1 1 calc R . .
C9 C -0.13592(11) 0.42480(15) 0.32147(11) 0.0307(5) Uani 1 1 d . . .
H9A H -0.1803 0.4048 0.3386 0.046 Uiso 1 1 calc R . .
H9B H -0.1436 0.4744 0.2934 0.046 Uiso 1 1 calc R . .
H9C H -0.1056 0.4412 0.3573 0.046 Uiso 1 1 calc R . .
C10 C -0.09314(13) 0.27199(15) 0.32362(12) 0.0373(6) Uani 1 1 d . . .
H10A H -0.0729 0.2264 0.2972 0.056 Uiso 1 1 calc R . .
H10B H -0.1383 0.2535 0.3398 0.056 Uiso 1 1 calc R . .
H10C H -0.0626 0.2843 0.3602 0.056 Uiso 1 1 calc R . .
C11 C 0.13502(11) 0.50116(14) 0.31364(11) 0.0302(5) Uani 1 1 d . . .
C12 C 0.09816(13) 0.57502(15) 0.34862(12) 0.0364(6) Uani 1 1 d . . .
H12A H 0.0774 0.6135 0.3167 0.055 Uiso 1 1 calc R . .
H12B H 0.1317 0.6068 0.3748 0.055 Uiso 1 1 calc R . .
H12C H 0.0619 0.5518 0.3767 0.055 Uiso 1 1 calc R . .
C13 C 0.17175(12) 0.44214(16) 0.36243(12) 0.0386(6) Uani 1 1 d . . .
H13A H 0.2041 0.4758 0.3885 0.058 Uiso 1 1 calc R . .
H13B H 0.1971 0.3975 0.3391 0.058 Uiso 1 1 calc R . .
H13C H 0.1374 0.4155 0.3908 0.058 Uiso 1 1 calc R . .
C14 C 0.19240(13) 0.54235(18) 0.27222(13) 0.0462(7) Uani 1 1 d . . .
H14A H 0.1715 0.5803 0.2400 0.069 Uiso 1 1 calc R . .
H14B H 0.2188 0.4974 0.2502 0.069 Uiso 1 1 calc R . .
H14C H 0.2234 0.5755 0.3001 0.069 Uiso 1 1 calc R . .
C15 C 0.11940(10) 0.22588(12) 0.50737(10) 0.0229(4) Uani 1 1 d . . .
C16 C 0.12752(11) 0.15104(13) 0.46870(11) 0.0276(5) Uani 1 1 d . . .
C17 C 0.16644(12) 0.08366(14) 0.49374(13) 0.0343(5) Uani 1 1 d . . .
H17A H 0.1722 0.0334 0.4684 0.041 Uiso 1 1 calc R . .
C18 C 0.19680(12) 0.08733(14) 0.55380(13) 0.0362(6) Uani 1 1 d . . .
H18A H 0.2224 0.0400 0.5698 0.043 Uiso 1 1 calc R . .
C19 C 0.18971(11) 0.16033(14) 0.59049(11) 0.0301(5) Uani 1 1 d . . .
H19A H 0.2112 0.1627 0.6318 0.036 Uiso 1 1 calc R . .
C20 C 0.15212(10) 0.23068(13) 0.56900(10) 0.0239(4) Uani 1 1 d . . .
C21 C 0.09365(12) 0.14032(14) 0.40182(11) 0.0341(5) Uani 1 1 d . . .
C22 C 0.01458(13) 0.13333(16) 0.40960(13) 0.0411(6) Uani 1 1 d . . .
H22A H -0.0035 0.1868 0.4276 0.062 Uiso 1 1 calc R . .
H22B H 0.0036 0.0859 0.4389 0.062 Uiso 1 1 calc R . .
H22C H -0.0066 0.1228 0.3673 0.062 Uiso 1 1 calc R . .
C23 C 0.11209(15) 0.21384(16) 0.35584(12) 0.0475(7) Uani 1 1 d . . .
H23A H 0.1624 0.2174 0.3513 0.071 Uiso 1 1 calc R . .
H23B H 0.0944 0.2678 0.3734 0.071 Uiso 1 1 calc R . .
H23C H 0.0912 0.2033 0.3134 0.071 Uiso 1 1 calc R . .
C24 C 0.11686(15) 0.05738(17) 0.36770(14) 0.0515(7) Uani 1 1 d . . .
H24A H 0.0961 0.0547 0.3246 0.077 Uiso 1 1 calc R . .
H24B H 0.1019 0.0078 0.3931 0.077 Uiso 1 1 calc R . .
H24C H 0.1673 0.0570 0.3638 0.077 Uiso 1 1 calc R . .
C25 C 0.14944(11) 0.31173(13) 0.61128(10) 0.0266(5) Uani 1 1 d . . .
C26 C 0.07437(11) 0.33661(14) 0.62862(10) 0.0275(5) Uani 1 1 d . . .
H26A H 0.0745 0.3902 0.6532 0.041 Uiso 1 1 calc R . .
H26B H 0.0535 0.2912 0.6548 0.041 Uiso 1 1 calc R . .
H26C H 0.0475 0.3442 0.5889 0.041 Uiso 1 1 calc R . .
C27 C 0.18756(11) 0.38370(13) 0.57565(12) 0.0309(5) Uani 1 1 d . . .
H27A H 0.2371 0.3709 0.5744 0.046 Uiso 1 1 calc R . .
H27B H 0.1801 0.4380 0.5984 0.046 Uiso 1 1 calc R . .
H27C H 0.1698 0.3882 0.5314 0.046 Uiso 1 1 calc R . .
C28 C 0.18619(13) 0.30039(16) 0.67673(11) 0.0394(6) Uani 1 1 d . . .
H28A H 0.2351 0.2874 0.6694 0.059 Uiso 1 1 calc R . .
H28B H 0.1647 0.2532 0.7006 0.059 Uiso 1 1 calc R . .
H28C H 0.1822 0.3533 0.7019 0.059 Uiso 1 1 calc R . .
C29 C -0.15147(11) 0.32266(16) 0.49541(12) 0.0344(5) Uani 1 1 d . . .
H29A H -0.1644 0.3200 0.4492 0.041 Uiso 1 1 calc R . .
H29B H -0.1634 0.3801 0.5123 0.041 Uiso 1 1 calc R . .
C30 C -0.18885(12) 0.25392(16) 0.53326(12) 0.0376(6) Uani 1 1 d . . .
H30A H -0.2314 0.2352 0.5107 0.045 Uiso 1 1 calc R . .
H30B H -0.2011 0.2741 0.5771 0.045 Uiso 1 1 calc R . .
C31 C -0.13564(12) 0.18222(15) 0.53599(12) 0.0368(5) Uani 1 1 d . . .
H31A H -0.1446 0.1429 0.5726 0.044 Uiso 1 1 calc R . .
H31B H -0.1346 0.1491 0.4952 0.044 Uiso 1 1 calc R . .
C32 C -0.06974(12) 0.23211(13) 0.54577(11) 0.0300(5) Uani 1 1 d . . .
H32A H -0.0648 0.2501 0.5914 0.036 Uiso 1 1 calc R . .
H32B H -0.0290 0.1975 0.5334 0.036 Uiso 1 1 calc R . .


_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
Y1 O1 2.0783(14) . ?
Y1 O2 2.1207(13) . ?
Y1 O4 2.2138(15) . ?
Y1 O4 2.2691(14) 5_566 ?
Y1 O3 2.3708(14) . ?
Y1 Y1 3.6812(4) 5_566 ?
O1 C1 1.352(2) . ?
O2 C15 1.352(2) . ?
O3 C32 1.458(2) . ?
O3 C29 1.469(2) . ?
O4 Y1 2.2691(14) 5_566 ?
C1 C2 1.424(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.540(3) . ?
C3 C4 1.376(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.392(3) . ?
C6 C11 1.540(3) . ?
C7 C8 1.532(3) . ?
C7 C10 1.533(3) . ?
C7 C9 1.533(3) . ?
C11 C12 1.538(3) . ?
C11 C13 1.541(3) . ?
C11 C14 1.543(3) . ?
C15 C20 1.426(3) . ?
C15 C16 1.426(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.540(3) . ?
C17 C18 1.376(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.391(3) . ?
C20 C25 1.540(3) . ?
C21 C23 1.534(3) . ?
C21 C22 1.543(3) . ?
C21 C24 1.543(3) . ?
C25 C27 1.534(3) . ?
C25 C28 1.540(3) . ?
C25 C26 1.546(3) . ?
C29 C30 1.513(3) . ?
C30 C31 1.523(3) . ?
C31 C32 1.508(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 108.58(5) . . ?
O1 Y1 O4 111.02(6) . . ?
O2 Y1 O4 100.60(5) . . ?
O1 Y1 O4 97.34(5) . 5_566 ?
O2 Y1 O4 154.08(5) . 5_566 ?
O4 Y1 O4 69.60(6) . 5_566 ?
O1 Y1 O3 115.40(5) . . ?
O2 Y1 O3 86.66(5) . . ?
O4 Y1 O3 127.63(5) . . ?
O4 Y1 O3 81.59(5) 5_566 . ?
O1 Y1 Y1 107.13(4) . 5_566 ?
O2 Y1 Y1 131.68(4) . 5_566 ?
O4 Y1 Y1 35.29(4) . 5_566 ?
O4 Y1 Y1 34.31(4) 5_566 5_566 ?
O3 Y1 Y1 106.08(4) . 5_566 ?
C1 O1 Y1 171.96(13) . . ?
C15 O2 Y1 172.87(13) . . ?
C32 O3 C29 107.78(15) . . ?
C32 O3 Y1 126.76(12) . . ?
C29 O3 Y1 125.17(12) . . ?
Y1 O4 Y1 110.40(6) . 5_566 ?
O1 C1 C2 120.19(18) . . ?
O1 C1 C6 119.82(18) . . ?
C2 C1 C6 119.99(18) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C7 119.75(19) . . ?
C1 C2 C7 122.28(18) . . ?
C4 C3 C2 122.4(2) . . ?
C5 C4 C3 119.2(2) . . ?
C4 C5 C6 122.3(2) . . ?
C5 C6 C1 117.86(19) . . ?
C5 C6 C11 119.72(19) . . ?
C1 C6 C11 122.31(18) . . ?
C8 C7 C10 106.90(18) . . ?
C8 C7 C9 106.35(18) . . ?
C10 C7 C9 111.11(18) . . ?
C8 C7 C2 112.53(17) . . ?
C10 C7 C2 110.36(18) . . ?
C9 C7 C2 109.53(17) . . ?
C12 C11 C6 109.04(18) . . ?
C12 C11 C13 110.78(19) . . ?
C6 C11 C13 112.17(18) . . ?
C12 C11 C14 106.38(19) . . ?
C6 C11 C14 111.95(19) . . ?
C13 C11 C14 106.35(19) . . ?
O2 C15 C20 119.85(18) . . ?
O2 C15 C16 120.40(19) . . ?
C20 C15 C16 119.75(18) . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C21 118.78(19) . . ?
C15 C16 C21 123.13(18) . . ?
C18 C17 C16 122.3(2) . . ?
C17 C18 C19 119.3(2) . . ?
C18 C19 C20 122.0(2) . . ?
C19 C20 C15 118.45(19) . . ?
C19 C20 C25 119.08(19) . . ?
C15 C20 C25 122.44(17) . . ?
C23 C21 C16 112.1(2) . . ?
C23 C21 C22 110.4(2) . . ?
C16 C21 C22 109.64(19) . . ?
C23 C21 C24 106.1(2) . . ?
C16 C21 C24 112.2(2) . . ?
C22 C21 C24 106.1(2) . . ?
C27 C25 C28 106.55(18) . . ?
C27 C25 C20 108.29(17) . . ?
C28 C25 C20 112.91(18) . . ?
C27 C25 C26 112.27(18) . . ?
C28 C25 C26 105.01(18) . . ?
C20 C25 C26 111.73(17) . . ?
O3 C29 C30 106.48(18) . . ?
C29 C30 C31 102.62(19) . . ?
C32 C31 C30 101.32(18) . . ?
O3 C32 C31 104.17(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.69
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_gd2
_database_code_depnum_ccdc_archive 'CCDC 1506174'
_audit_update_record             
;
2016-09-24 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_gd2                 
;
PROBLEM: D-H Without Acceptor       O4     --  H4     ...     Please Check
RESPONSE: FT-IR spectroscopy was performed to prove the existence of isolated O-H bond without any H-bond acceptors.
;
# Added during the CSD deposition process: Saturday 24 September 2016 08:59 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H102 Gd2 O8'
_chemical_formula_weight         1313.96

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P b c a'
_symmetry_cell_setting           orthorhombic

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

_cell_length_a                   19.3419(3)
_cell_length_b                   15.68151(18)
_cell_length_c                   20.7720(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6300.37(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    39277
_cell_measurement_theta_min      3.3310
_cell_measurement_theta_max      30.2640

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1586
_exptl_crystal_size_mid          0.1242
_exptl_crystal_size_min          0.0918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2712
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108795
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.88
_reflns_number_total             7513
_reflns_number_gt                6070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0131P)²+8.1108P] 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         7513
_refine_ls_number_parameters     337
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.139
_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
Gd1 Gd 0.013128(6) 0.392599(7) 0.537653(5) 0.02090(4) Uani 1 1 d D . .
O1 O 0.01452(8) 0.41215(11) 0.63823(8) 0.0259(4) Uani 1 1 d . . .
C1 C 0.02220(12) 0.41698(14) 0.70280(11) 0.0230(5) Uani 1 1 d . . .
O2 O 0.08231(8) 0.28983(10) 0.51298(8) 0.0259(4) Uani 1 1 d . . .
C2 C 0.08260(13) 0.45463(16) 0.72918(12) 0.0279(5) Uani 1 1 d . . .
O3 O -0.07865(9) 0.30360(11) 0.49636(9) 0.0302(4) Uani 1 1 d . . .
C3 C 0.09105(14) 0.45147(17) 0.79562(13) 0.0349(6) Uani 1 1 d . . .
H3A H 0.1317 0.4752 0.8140 0.042 Uiso 1 1 calc R . .
O4 O -0.06598(9) 0.49773(11) 0.51183(9) 0.0294(4) Uani 1 1 d D . .
H4 H -0.0995(14) 0.5044(19) 0.5249(14) 0.035 Uiso 1 1 d D . .
C4 C 0.04262(15) 0.41517(19) 0.83556(13) 0.0391(6) Uani 1 1 d . . .
H4B H 0.0507 0.4116 0.8806 0.047 Uiso 1 1 calc R . .
C5 C -0.01762(14) 0.38410(16) 0.80964(12) 0.0306(5) Uani 1 1 d . . .
H5A H -0.0517 0.3614 0.8377 0.037 Uiso 1 1 calc R . .
C6 C -0.03045(12) 0.38474(15) 0.74383(11) 0.0250(5) Uani 1 1 d . . .
C7 C 0.13550(13) 0.50227(17) 0.68759(13) 0.0328(6) Uani 1 1 d . . .
C8 C 0.09913(15) 0.57519(18) 0.65206(15) 0.0403(7) Uani 1 1 d . . .
H8A H 0.1328 0.6058 0.6254 0.060 Uiso 1 1 calc R . .
H8B H 0.0788 0.6145 0.6835 0.060 Uiso 1 1 calc R . .
H8C H 0.0625 0.5519 0.6246 0.060 Uiso 1 1 calc R . .
C9 C 0.17226(14) 0.4424(2) 0.63985(15) 0.0417(7) Uani 1 1 d . . .
H9A H 0.1951 0.3964 0.6636 0.063 Uiso 1 1 calc R . .
H9B H 0.2068 0.4747 0.6155 0.063 Uiso 1 1 calc R . .
H9C H 0.1382 0.4181 0.6101 0.063 Uiso 1 1 calc R . .
C10 C 0.19266(15) 0.5440(2) 0.72840(16) 0.0496(8) Uani 1 1 d . . .
H10A H 0.2177 0.4999 0.7523 0.074 Uiso 1 1 calc R . .
H10B H 0.1718 0.5843 0.7588 0.074 Uiso 1 1 calc R . .
H10C H 0.2249 0.5744 0.7001 0.074 Uiso 1 1 calc R . .
C11 C -0.10015(13) 0.35352(16) 0.71772(12) 0.0281(5) Uani 1 1 d . . .
C12 C -0.09089(15) 0.27288(17) 0.67742(14) 0.0387(6) Uani 1 1 d . . .
H12A H -0.0687 0.2287 0.7036 0.058 Uiso 1 1 calc R . .
H12B H -0.0619 0.2856 0.6400 0.058 Uiso 1 1 calc R . .
H12C H -0.1362 0.2526 0.6629 0.058 Uiso 1 1 calc R . .
C13 C -0.13481(13) 0.42457(17) 0.67865(13) 0.0325(6) Uani 1 1 d . . .
H13A H -0.1401 0.4754 0.7057 0.049 Uiso 1 1 calc R . .
H13B H -0.1804 0.4053 0.6641 0.049 Uiso 1 1 calc R . .
H13C H -0.1061 0.4384 0.6412 0.049 Uiso 1 1 calc R . .
C14 C -0.15117(14) 0.33085(19) 0.77193(14) 0.0387(6) Uani 1 1 d . . .
H14A H -0.1587 0.3810 0.7992 0.058 Uiso 1 1 calc R . .
H14B H -0.1320 0.2844 0.7980 0.058 Uiso 1 1 calc R . .
H14C H -0.1953 0.3127 0.7531 0.058 Uiso 1 1 calc R . .
C15 C 0.12045(12) 0.22396(14) 0.49150(12) 0.0247(5) Uani 1 1 d . . .
C16 C 0.15269(12) 0.22871(15) 0.42984(12) 0.0253(5) Uani 1 1 d . . .
C17 C 0.19014(13) 0.15858(16) 0.40816(14) 0.0324(6) Uani 1 1 d . . .
H17A H 0.2111 0.1608 0.3668 0.039 Uiso 1 1 calc R . .
C18 C 0.19768(14) 0.08619(17) 0.44486(15) 0.0385(7) Uani 1 1 d . . .
H18A H 0.2234 0.0391 0.4289 0.046 Uiso 1 1 calc R . .
C19 C 0.16789(14) 0.08259(16) 0.50435(15) 0.0372(6) Uani 1 1 d . . .
H19A H 0.1739 0.0324 0.5294 0.045 Uiso 1 1 calc R . .
C20 C 0.12891(13) 0.14946(15) 0.53009(13) 0.0290(5) Uani 1 1 d . . .
C21 C 0.14911(12) 0.30937(16) 0.38779(12) 0.0278(5) Uani 1 1 d . . .
C22 C 0.07413(13) 0.33373(17) 0.37135(13) 0.0312(6) Uani 1 1 d . . .
H22A H 0.0517 0.2861 0.3490 0.047 Uiso 1 1 calc R . .
H22B H 0.0740 0.3841 0.3434 0.047 Uiso 1 1 calc R . .
H22C H 0.0489 0.3465 0.4111 0.047 Uiso 1 1 calc R . .
C23 C 0.18724(13) 0.38145(16) 0.42295(14) 0.0328(6) Uani 1 1 d . . .
H23A H 0.2347 0.3634 0.4325 0.049 Uiso 1 1 calc R . .
H23B H 0.1631 0.3947 0.4632 0.049 Uiso 1 1 calc R . .
H23C H 0.1883 0.4323 0.3956 0.049 Uiso 1 1 calc R . .
C24 C 0.18510(15) 0.2980(2) 0.32226(14) 0.0429(7) Uani 1 1 d . . .
H24A H 0.1622 0.2523 0.2981 0.064 Uiso 1 1 calc R . .
H24B H 0.2338 0.2831 0.3291 0.064 Uiso 1 1 calc R . .
H24C H 0.1822 0.3513 0.2978 0.064 Uiso 1 1 calc R . .
C25 C 0.09499(15) 0.13943(17) 0.59657(14) 0.0363(6) Uani 1 1 d . . .
C26 C 0.01597(15) 0.13372(19) 0.58891(16) 0.0437(7) Uani 1 1 d . . .
H26A H 0.0045 0.0870 0.5595 0.066 Uiso 1 1 calc R . .
H26B H -0.0016 0.1875 0.5714 0.066 Uiso 1 1 calc R . .
H26C H -0.0052 0.1230 0.6310 0.066 Uiso 1 1 calc R . .
C27 C 0.11732(18) 0.0562(2) 0.63049(17) 0.0549(9) Uani 1 1 d . . .
H27A H 0.1058 0.0073 0.6032 0.082 Uiso 1 1 calc R . .
H27B H 0.0930 0.0511 0.6717 0.082 Uiso 1 1 calc R . .
H27C H 0.1673 0.0574 0.6381 0.082 Uiso 1 1 calc R . .
C28 C 0.11484(19) 0.2118(2) 0.64233(15) 0.0510(8) Uani 1 1 d . . .
H28A H 0.0922 0.2031 0.6840 0.076 Uiso 1 1 calc R . .
H28B H 0.0999 0.2664 0.6240 0.076 Uiso 1 1 calc R . .
H28C H 0.1651 0.2124 0.6482 0.076 Uiso 1 1 calc R . .
C29 C -0.07106(14) 0.23054(16) 0.45370(13) 0.0323(6) Uani 1 1 d . . .
H29A H -0.0305 0.1956 0.4660 0.039 Uiso 1 1 calc R . .
H29B H -0.0656 0.2491 0.4084 0.039 Uiso 1 1 calc R . .
C30 C -0.13738(15) 0.18106(18) 0.46257(15) 0.0402(6) Uani 1 1 d . . .
H30A H -0.1365 0.1470 0.5027 0.048 Uiso 1 1 calc R . .
H30B H -0.1464 0.1429 0.4255 0.048 Uiso 1 1 calc R . .
C31 C -0.19028(14) 0.25239(19) 0.46631(15) 0.0407(7) Uani 1 1 d . . .
H31A H -0.2024 0.2738 0.4229 0.049 Uiso 1 1 calc R . .
H31B H -0.2329 0.2334 0.4885 0.049 Uiso 1 1 calc R . .
C32 C -0.15274(13) 0.31947(19) 0.50495(14) 0.0378(6) Uani 1 1 d . . .
H32A H -0.1649 0.3772 0.4893 0.045 Uiso 1 1 calc R . .
H32B H -0.1654 0.3152 0.5510 0.045 Uiso 1 1 calc R . .


_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
Gd1 O1 2.1118(16) . ?
Gd1 O2 2.1564(16) . ?
Gd1 O4 2.2492(18) 5_566 ?
Gd1 O4 2.3124(17) . ?
Gd1 O3 2.4155(17) . ?
Gd1 Gd1 3.7485(2) 5_566 ?
O1 C1 1.351(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.421(3) . ?
O2 C15 1.346(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.533(4) . ?
O3 C29 1.456(3) . ?
O3 C32 1.465(3) . ?
C3 C4 1.375(4) . ?
O4 Gd1 2.2492(18) 5_566 ?
C4 C5 1.373(4) . ?
C5 C6 1.389(3) . ?
C6 C11 1.533(3) . ?
C7 C8 1.532(4) . ?
C7 C9 1.539(4) . ?
C7 C10 1.539(4) . ?
C11 C12 1.527(4) . ?
C11 C13 1.533(3) . ?
C11 C14 1.539(3) . ?
C15 C20 1.426(3) . ?
C15 C16 1.426(3) . ?
C16 C17 1.392(3) . ?
C16 C21 1.539(3) . ?
C17 C18 1.375(4) . ?
C18 C19 1.365(4) . ?
C19 C20 1.398(4) . ?
C20 C25 1.537(4) . ?
C21 C23 1.535(3) . ?
C21 C22 1.538(3) . ?
C21 C24 1.539(4) . ?
C25 C28 1.530(4) . ?
C25 C26 1.539(4) . ?
C25 C27 1.545(4) . ?
C29 C30 1.511(4) . ?
C30 C31 1.518(4) . ?
C31 C32 1.509(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 109.61(6) . . ?
O1 Gd1 O4 109.59(7) . 5_566 ?
O2 Gd1 O4 100.42(6) . 5_566 ?
O1 Gd1 O4 97.73(6) . . ?
O2 Gd1 O4 152.66(6) . . ?
O4 Gd1 O4 69.49(7) 5_566 . ?
O1 Gd1 O3 116.40(6) . . ?
O2 Gd1 O3 86.55(6) . . ?
O4 Gd1 O3 127.84(7) 5_566 . ?
O4 Gd1 O3 80.98(6) . . ?
O1 Gd1 Gd1 106.51(5) . 5_566 ?
O2 Gd1 Gd1 131.03(4) . 5_566 ?
O4 Gd1 Gd1 35.29(4) 5_566 5_566 ?
O4 Gd1 Gd1 34.19(5) . 5_566 ?
O3 Gd1 Gd1 105.75(4) . 5_566 ?
C1 O1 Gd1 172.44(15) . . ?
O1 C1 C2 119.8(2) . . ?
O1 C1 C6 119.8(2) . . ?
C2 C1 C6 120.4(2) . . ?
C15 O2 Gd1 173.11(16) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 119.9(2) . . ?
C1 C2 C7 122.3(2) . . ?
C29 O3 C32 107.84(19) . . ?
C29 O3 Gd1 126.64(14) . . ?
C32 O3 Gd1 125.26(15) . . ?
C4 C3 C2 122.3(3) . . ?
Gd1 O4 Gd1 110.51(7) 5_566 . ?
C5 C4 C3 119.2(2) . . ?
C4 C5 C6 122.3(2) . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C11 120.2(2) . . ?
C1 C6 C11 122.1(2) . . ?
C8 C7 C2 109.2(2) . . ?
C8 C7 C9 110.9(2) . . ?
C2 C7 C9 112.0(2) . . ?
C8 C7 C10 106.1(2) . . ?
C2 C7 C10 112.1(2) . . ?
C9 C7 C10 106.4(2) . . ?
C12 C11 C13 111.3(2) . . ?
C12 C11 C6 110.8(2) . . ?
C13 C11 C6 109.9(2) . . ?
C12 C11 C14 106.6(2) . . ?
C13 C11 C14 105.9(2) . . ?
C6 C11 C14 112.3(2) . . ?
O2 C15 C20 120.4(2) . . ?
O2 C15 C16 119.8(2) . . ?
C20 C15 C16 119.8(2) . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 C21 119.3(2) . . ?
C15 C16 C21 122.2(2) . . ?
C18 C17 C16 121.9(3) . . ?
C19 C18 C17 119.4(2) . . ?
C18 C19 C20 122.9(3) . . ?
C19 C20 C15 117.5(2) . . ?
C19 C20 C25 119.8(2) . . ?
C15 C20 C25 122.7(2) . . ?
C23 C21 C22 112.1(2) . . ?
C23 C21 C16 108.3(2) . . ?
C22 C21 C16 111.9(2) . . ?
C23 C21 C24 106.8(2) . . ?
C22 C21 C24 105.0(2) . . ?
C16 C21 C24 112.7(2) . . ?
C28 C25 C20 112.0(2) . . ?
C28 C25 C26 110.9(3) . . ?
C20 C25 C26 109.7(2) . . ?
C28 C25 C27 105.9(2) . . ?
C20 C25 C27 112.1(2) . . ?
C26 C25 C27 106.0(2) . . ?
O3 C29 C30 104.1(2) . . ?
C29 C30 C31 101.5(2) . . ?
C32 C31 C30 102.5(2) . . ?
O3 C32 C31 106.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.077
