# 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_Sm_psa
_database_code_depnum_ccdc_archive 'CCDC 1002152'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Sm2 . (C10H7O4)3 . H2O'
_chemical_formula_sum            'C30 H26 O13 Sm2'
_chemical_formula_weight         895.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.3688(8)
_cell_length_b                   18.2815(9)
_cell_length_c                   11.1221(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.222(3)
_cell_angle_gamma                90
_cell_volume                     3065.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4609
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      55.27

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   0.1408
_exptl_transmission_factor_max   0.3779
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    29.058
_shelx_estimated_absorpt_T_min   0.078
_shelx_estimated_absorpt_T_max   0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS v.2.10 (Bruker,2003) was used for 
absorption correction. wR2(int) was 0.1416  
before and 0.0634 after correction. 
The Ratio of minimum to maximum transmission 
is 0.3725. The λ/2 correction factor is 0.0015
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14737
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         62.378
_diffrn_reflns_theta_full        62.378
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             4576
_reflns_number_gt                3289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The H atom positions for water molecule were refined using DFIX 
instructions. Phenyl groups were refined using RIGU instruction.


;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+4.7418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4576
_refine_ls_number_parameters     412
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.5395(5) 0.1108(4) 1.5636(6) 0.0527(19) Uani 1 1 d . . . . .
C8 C 0.5689(7) 0.1652(7) 1.5114(9) 0.050(3) Uani 1 1 d . . . . .
O8 O 0.3790(4) 0.2958(4) 0.3349(6) 0.0445(18) Uani 1 1 d . . . . .
O6 O 0.5348(5) 0.2251(5) 1.4903(7) 0.064(2) Uani 1 1 d . . . . .
O7 O 0.3601(4) 0.1928(4) 0.2271(6) 0.0465(18) Uani 1 1 d . . . . .
C6 C 0.3373(6) 0.2368(6) 0.2976(8) 0.040(3) Uani 1 1 d . . . . .
O2 O 0.4737(5) -0.1197(4) 1.0444(6) 0.0517(19) Uani 1 1 d . . . . .
O10 O 0.3910(5) -0.0780(5) 1.1633(7) 0.071(2) Uani 1 1 d . . . . .
C15 C 0.3985(7) -0.0950(6) 1.0581(10) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.3234(6) -0.0896(5) 0.9524(9) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.2835 -0.1303 0.9554 0.054 Uiso 1 1 calc R U . . .
H7B H 0.3462 -0.0939 0.8773 0.054 Uiso 1 1 calc R U . . .
O1W O 0.4858(7) -0.0152(5) 0.6824(9) 0.094(3) Uani 1 1 d D . . . .
H1WA H 0.454(4) -0.046(3) 0.717(7) 0.113 Uiso 1 1 d D U . . .
H1WB H 0.485(9) -0.031(5) 0.607(5) 0.113 Uiso 1 1 d D U . . .
C13 C 0.2499(6) 0.2228(6) 0.3380(9) 0.049(3) Uani 1 1 d . . . . .
H13 H 0.2433 0.2601 0.3990 0.059 Uiso 1 1 calc R U . . .
Sm1 Sm 0.43846(4) 0.19290(3) 1.06064(5) 0.0417(2) Uani 1 1 d . . . . .
Sm2 Sm 0.45945(4) 0.11236(3) 0.73018(5) 0.0434(2) Uani 1 1 d . . . . .
O5 O 0.5459(5) 0.1461(5) 1.2235(6) 0.066(2) Uani 1 1 d . U . . .
O4 O 0.5374(4) 0.2716(4) 1.2366(6) 0.0515(18) Uani 1 1 d . U . . .
O1 O 0.3294(6) 0.0795(5) 0.5698(7) 0.087(3) Uani 1 1 d . . . . .
O12 O 0.3649(4) 0.1942(4) 0.5584(6) 0.0450(17) Uani 1 1 d . . . . .
O9 O 0.3667(5) 0.0428(4) 0.8356(6) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.6601(7) 0.2083(6) 1.3668(10) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.7102 0.1982 1.3282 0.072 Uiso 1 1 calc R U . . .
H2B H 0.6699 0.2555 1.4070 0.072 Uiso 1 1 calc R U . . .
C3 C 0.3177(7) 0.1391(8) 0.5160(10) 0.060(3) Uani 1 1 d . . . . .
C1 C 0.5759(8) 0.2117(7) 1.2687(11) 0.059(3) Uani 1 1 d . U . . .
O14 O 0.3442(5) 0.0945(4) 1.0093(6) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.2710(6) -0.0185(5) 0.9484(9) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.2539 -0.0122 1.0281 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1771(7) 0.2343(8) 0.2285(10) 0.065(3) Uani 1 1 d . U . . .
C4 C 0.6553(6) 0.1508(6) 1.4607(9) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.6510 0.1027 1.4211 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3300(7) 0.0456(7) 0.9295(10) 0.049(3) Uani 1 1 d . . . . .
C5 C 0.7339(7) 0.1503(7) 1.5701(10) 0.065(3) Uani 1 1 d D U . . .
C10 C 0.1880(6) -0.0228(6) 0.8528(10) 0.058(3) Uani 1 1 d D U . . .
C14 C 0.2491(7) 0.1483(7) 0.3989(9) 0.065(4) Uani 1 1 d . . . . .
H14A H 0.1907 0.1401 0.4172 0.078 Uiso 1 1 calc R U . . .
H14B H 0.2590 0.1109 0.3410 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1541(9) 0.1832(8) 0.1396(12) 0.088(4) Uani 1 1 d . U . . .
H16 H 0.1824 0.1380 0.1489 0.106 Uiso 1 1 calc R U . . .
C20 C 0.1362(9) 0.3014(8) 0.2093(12) 0.087(4) Uani 1 1 d . U . . .
H20 H 0.1530 0.3383 0.2666 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1857(9) -0.0244(8) 0.7298(12) 0.097(5) Uani 1 1 d . U . . .
H21 H 0.2385 -0.0185 0.7017 0.116 Uiso 1 1 calc R U . . .
C17 C 0.0892(10) 0.1960(10) 0.0343(14) 0.108(5) Uani 1 1 d . U . . .
H17 H 0.0741 0.1599 -0.0250 0.129 Uiso 1 1 calc R U . . .
C18 C 0.0493(11) 0.2621(11) 0.0211(16) 0.119(6) Uani 1 1 d . U . . .
H18 H 0.0061 0.2710 -0.0484 0.142 Uiso 1 1 calc R U . . .
C28 C 0.7515(11) 0.0906(10) 1.6372(15) 0.126(7) Uani 1 1 d . U . . .
H28 H 0.7149 0.0502 1.6176 0.151 Uiso 1 1 calc R U . . .
C24 C 0.1071(7) -0.0290(10) 0.8883(13) 0.113(6) Uani 1 1 d D U . . .
H24 H 0.1050 -0.0271 0.9712 0.136 Uiso 1 1 calc R U . . .
C22 C 0.1075(10) -0.0345(10) 0.6443(14) 0.132(7) Uani 1 1 d . U . . .
H22 H 0.1078 -0.0368 0.5609 0.159 Uiso 1 1 calc R U . . .
C29 C 0.7851(10) 0.2124(8) 1.6007(16) 0.124(6) Uani 1 1 d D U . . .
H29 H 0.7749 0.2544 1.5529 0.149 Uiso 1 1 calc R U . . .
C23 C 0.0314(11) -0.0409(10) 0.6863(16) 0.131(6) Uani 1 1 d . U . . .
H23 H -0.0216 -0.0475 0.6307 0.158 Uiso 1 1 calc R U . . .
C19 C 0.0700(11) 0.3160(10) 0.1060(14) 0.124(6) Uani 1 1 d . U . . .
H19 H 0.0414 0.3610 0.0960 0.148 Uiso 1 1 calc R U . . .
C27 C 0.0304(10) -0.0380(12) 0.8046(16) 0.161(9) Uani 1 1 d . U . . .
H27 H -0.0231 -0.0422 0.8311 0.193 Uiso 1 1 calc R U . . .
C30 C 0.8522(12) 0.2105(12) 1.7045(17) 0.151(8) Uani 1 1 d . U . . .
H30 H 0.8860 0.2518 1.7298 0.182 Uiso 1 1 calc R U . . .
C31 C 0.8677(13) 0.1443(13) 1.7705(19) 0.166(9) Uani 1 1 d . U . . .
H31 H 0.9117 0.1425 1.8410 0.200 Uiso 1 1 calc R U . . .
C32 C 0.8217(13) 0.0855(12) 1.7349(17) 0.160(8) Uani 1 1 d . U . . .
H32 H 0.8360 0.0411 1.7746 0.192 Uiso 1 1 calc R U . . .


_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
O11 C8 1.278(12) . ?
O11 Sm2 2.416(7) 1_556 ?
C8 O6 1.216(12) . ?
C8 C4 1.563(14) . ?
O8 C6 1.282(11) . ?
O8 Sm2 2.503(7) 4_565 ?
O8 Sm1 2.508(6) 4_565 ?
O6 Sm1 2.346(8) 4_566 ?
O7 C6 1.222(11) . ?
O7 Sm1 2.396(6) 1_554 ?
C6 C13 1.519(13) . ?
O2 C15 1.276(11) . ?
O2 Sm1 2.365(7) 3_657 ?
O2 Sm2 2.522(6) 3_657 ?
O10 C15 1.238(11) . ?
O10 Sm2 2.454(7) 3_657 ?
C15 C7 1.482(13) . ?
C15 Sm2 2.900(11) 3_657 ?
C7 C9 1.525(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O1W Sm2 2.444(9) . ?
O1W H1WA 0.878(10) . ?
O1W H1WB 0.885(10) . ?
C13 C12 1.500(14) . ?
C13 C14 1.523(14) . ?
C13 H13 0.9800 . ?
Sm1 O14 2.310(7) . ?
Sm1 O6 2.346(8) 4_565 ?
Sm1 O12 2.351(7) 4_566 ?
Sm1 O5 2.361(7) . ?
Sm1 O2 2.365(7) 3_657 ?
Sm1 O7 2.396(7) 1_556 ?
Sm1 O8 2.508(6) 4_566 ?
Sm1 O4 2.655(7) . ?
Sm1 C1 2.834(12) . ?
Sm1 Sm2 4.0121(8) 4_566 ?
Sm1 Sm2 4.0302(8) . ?
Sm2 O9 2.382(7) . ?
Sm2 O11 2.416(7) 1_554 ?
Sm2 O4 2.431(7) 4_565 ?
Sm2 O10 2.454(7) 3_657 ?
Sm2 O1 2.479(8) . ?
Sm2 O8 2.503(7) 4_566 ?
Sm2 O2 2.522(6) 3_657 ?
Sm2 O12 2.631(6) . ?
Sm2 C15 2.900(11) 3_657 ?
Sm2 C3 2.940(11) . ?
Sm2 Sm1 4.0122(8) 4_565 ?
O5 C1 1.346(14) . ?
O4 C1 1.263(13) . ?
O4 Sm2 2.431(7) 4_566 ?
O1 C3 1.239(13) . ?
O12 C3 1.277(12) . ?
O12 Sm1 2.351(7) 4_565 ?
O9 C11 1.282(12) . ?
C2 C4 1.494(14) . ?
C2 C1 1.523(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C14 1.517(14) . ?
O14 C11 1.249(12) . ?
C9 C10 1.496(13) . ?
C9 C11 1.519(13) . ?
C9 H9 0.9800 . ?
C12 C16 1.356(17) . ?
C12 C20 1.376(16) . ?
C4 C5 1.538(14) . ?
C4 H4 0.9800 . ?
C5 C28 1.321(17) . ?
C5 C29 1.384(9) . ?
C10 C21 1.362(15) . ?
C10 C24 1.381(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.402(17) . ?
C16 H16 0.9300 . ?
C20 C19 1.404(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(17) . ?
C21 H21 0.9300 . ?
C17 C18 1.35(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9300 . ?
C28 C32 1.377(19) . ?
C28 H28 0.9300 . ?
C24 C27 1.362(18) . ?
C24 H24 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9300 . ?
C29 C30 1.39(2) . ?
C29 H29 0.9300 . ?
C23 C27 1.32(2) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C30 C31 1.41(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.31(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O11 Sm2 128.1(7) . 1_556 ?
O6 C8 O11 127.6(11) . . ?
O6 C8 C4 116.6(11) . . ?
O11 C8 C4 115.6(11) . . ?
C6 O8 Sm2 132.5(6) . 4_565 ?
C6 O8 Sm1 117.1(6) . 4_565 ?
Sm2 O8 Sm1 107.1(3) 4_565 4_565 ?
C8 O6 Sm1 141.9(7) . 4_566 ?
C6 O7 Sm1 138.2(7) . 1_554 ?
O7 C6 O8 125.0(9) . . ?
O7 C6 C13 117.4(10) . . ?
O8 C6 C13 117.4(9) . . ?
C15 O2 Sm1 151.2(7) . 3_657 ?
C15 O2 Sm2 93.8(6) . 3_657 ?
Sm1 O2 Sm2 111.1(3) 3_657 3_657 ?
C15 O10 Sm2 98.1(6) . 3_657 ?
O10 C15 O2 117.1(10) . . ?
O10 C15 C7 122.1(9) . . ?
O2 C15 C7 120.8(10) . . ?
O10 C15 Sm2 56.9(5) . 3_657 ?
O2 C15 Sm2 60.2(5) . 3_657 ?
C7 C15 Sm2 176.8(7) . 3_657 ?
C15 C7 C9 113.9(8) . . ?
C15 C7 H7A 108.8 . . ?
C9 C7 H7A 108.8 . . ?
C15 C7 H7B 108.8 . . ?
C9 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
Sm2 O1W H1WA 112(4) . . ?
Sm2 O1W H1WB 123(7) . . ?
H1WA O1W H1WB 107.6(17) . . ?
C12 C13 C6 107.4(8) . . ?
C12 C13 C14 114.6(9) . . ?
C6 C13 C14 111.5(9) . . ?
C12 C13 H13 107.7 . . ?
C6 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
O14 Sm1 O6 145.2(3) . 4_565 ?
O14 Sm1 O12 113.8(2) . 4_566 ?
O6 Sm1 O12 76.6(2) 4_565 4_566 ?
O14 Sm1 O5 102.6(3) . . ?
O6 Sm1 O5 95.5(3) 4_565 . ?
O12 Sm1 O5 126.1(2) 4_566 . ?
O14 Sm1 O2 80.1(3) . 3_657 ?
O6 Sm1 O2 74.8(3) 4_565 3_657 ?
O12 Sm1 O2 144.2(2) 4_566 3_657 ?
O5 Sm1 O2 78.0(2) . 3_657 ?
O14 Sm1 O7 78.8(2) . 1_556 ?
O6 Sm1 O7 134.6(2) 4_565 1_556 ?
O12 Sm1 O7 72.3(2) 4_566 1_556 ?
O5 Sm1 O7 77.8(2) . 1_556 ?
O2 Sm1 O7 143.3(2) 3_657 1_556 ?
O14 Sm1 O8 74.2(2) . 4_566 ?
O6 Sm1 O8 75.2(2) 4_565 4_566 ?
O12 Sm1 O8 80.6(2) 4_566 4_566 ?
O5 Sm1 O8 149.6(2) . 4_566 ?
O2 Sm1 O8 71.6(2) 3_657 4_566 ?
O7 Sm1 O8 129.3(2) 1_556 4_566 ?
O14 Sm1 O4 147.7(2) . . ?
O6 Sm1 O4 65.9(2) 4_565 . ?
O12 Sm1 O4 74.8(2) 4_566 . ?
O5 Sm1 O4 54.3(3) . . ?
O2 Sm1 O4 111.7(2) 3_657 . ?
O7 Sm1 O4 74.5(2) 1_556 . ?
O8 Sm1 O4 137.6(2) 4_566 . ?
O14 Sm1 C1 128.9(3) . . ?
O6 Sm1 C1 77.1(3) 4_565 . ?
O12 Sm1 C1 100.5(3) 4_566 . ?
O5 Sm1 C1 28.2(3) . . ?
O2 Sm1 C1 93.7(3) 3_657 . ?
O7 Sm1 C1 77.1(3) 1_556 . ?
O8 Sm1 C1 151.2(3) 4_566 . ?
O4 Sm1 C1 26.4(3) . . ?
O14 Sm1 Sm2 142.76(19) . 4_566 ?
O6 Sm1 Sm2 65.87(19) 4_565 4_566 ?
O12 Sm1 Sm2 38.79(15) 4_566 4_566 ?
O5 Sm1 Sm2 88.9(2) . 4_566 ?
O2 Sm1 Sm2 137.10(18) 3_657 4_566 ?
O7 Sm1 Sm2 69.16(16) 1_556 4_566 ?
O8 Sm1 Sm2 112.19(16) 4_566 4_566 ?
O4 Sm1 Sm2 35.99(15) . 4_566 ?
C1 Sm1 Sm2 62.0(3) . 4_566 ?
O14 Sm1 Sm2 69.38(18) . . ?
O6 Sm1 Sm2 76.22(19) 4_565 . ?
O12 Sm1 Sm2 115.76(16) 4_566 . ?
O5 Sm1 Sm2 113.53(18) . . ?
O2 Sm1 Sm2 35.72(15) 3_657 . ?
O7 Sm1 Sm2 147.73(16) 1_556 . ?
O8 Sm1 Sm2 36.42(16) 4_566 . ?
O4 Sm1 Sm2 137.22(14) . . ?
C1 Sm1 Sm2 127.6(2) . . ?
Sm2 Sm1 Sm2 137.680(19) 4_566 . ?
O9 Sm2 O11 144.5(2) . 1_554 ?
O9 Sm2 O4 142.2(2) . 4_565 ?
O11 Sm2 O4 73.2(2) 1_554 4_565 ?
O9 Sm2 O1W 74.8(3) . . ?
O11 Sm2 O1W 72.0(3) 1_554 . ?
O4 Sm2 O1W 137.6(3) 4_565 . ?
O9 Sm2 O10 102.7(3) . 3_657 ?
O11 Sm2 O10 78.4(2) 1_554 3_657 ?
O4 Sm2 O10 78.4(3) 4_565 3_657 ?
O1W Sm2 O10 71.4(3) . 3_657 ?
O9 Sm2 O1 75.5(3) . . ?
O11 Sm2 O1 84.5(3) 1_554 . ?
O4 Sm2 O1 123.8(3) 4_565 . ?
O1W Sm2 O1 76.0(3) . . ?
O10 Sm2 O1 146.5(3) 3_657 . ?
O9 Sm2 O8 74.4(2) . 4_566 ?
O11 Sm2 O8 137.4(2) 1_554 4_566 ?
O4 Sm2 O8 71.7(2) 4_565 4_566 ?
O1W Sm2 O8 149.2(3) . 4_566 ?
O10 Sm2 O8 116.6(2) 3_657 4_566 ?
O1 Sm2 O8 95.4(3) . 4_566 ?
O9 Sm2 O2 72.9(2) . 3_657 ?
O11 Sm2 O2 126.4(2) 1_554 3_657 ?
O4 Sm2 O2 79.7(2) 4_565 3_657 ?
O1W Sm2 O2 102.4(3) . 3_657 ?
O10 Sm2 O2 51.0(2) 3_657 3_657 ?
O1 Sm2 O2 147.6(3) . 3_657 ?
O8 Sm2 O2 69.2(2) 4_566 3_657 ?
O9 Sm2 O12 111.2(2) . . ?
O11 Sm2 O12 75.0(2) 1_554 . ?
O4 Sm2 O12 74.0(2) 4_565 . ?
O1W Sm2 O12 118.5(3) . . ?
O10 Sm2 O12 146.0(2) 3_657 . ?
O1 Sm2 O12 50.3(2) . . ?
O8 Sm2 O12 72.7(2) 4_566 . ?
O2 Sm2 O12 138.8(2) 3_657 . ?
O9 Sm2 C15 88.3(3) . 3_657 ?
O11 Sm2 C15 101.9(3) 1_554 3_657 ?
O4 Sm2 C15 77.5(3) 4_565 3_657 ?
O1W Sm2 C15 86.6(3) . 3_657 ?
O10 Sm2 C15 25.0(2) 3_657 3_657 ?
O1 Sm2 C15 158.7(3) . 3_657 ?
O8 Sm2 C15 93.3(3) 4_566 3_657 ?
O2 Sm2 C15 26.1(2) 3_657 3_657 ?
O12 Sm2 C15 150.9(3) . 3_657 ?
O9 Sm2 C3 93.9(3) . . ?
O11 Sm2 C3 77.8(3) 1_554 . ?
O4 Sm2 C3 99.3(3) 4_565 . ?
O1W Sm2 C3 96.4(4) . . ?
O10 Sm2 C3 155.6(3) 3_657 . ?
O1 Sm2 C3 24.6(3) . . ?
O8 Sm2 C3 84.8(3) 4_566 . ?
O2 Sm2 C3 153.0(3) 3_657 . ?
O12 Sm2 C3 25.7(3) . . ?
C15 Sm2 C3 176.7(3) 3_657 . ?
O9 Sm2 Sm1 134.73(18) . 4_565 ?
O11 Sm2 Sm1 69.89(17) 1_554 4_565 ?
O4 Sm2 Sm1 39.94(16) 4_565 4_565 ?
O1W Sm2 Sm1 138.3(2) . 4_565 ?
O10 Sm2 Sm1 115.9(2) 3_657 4_565 ?
O1 Sm2 Sm1 84.1(2) . 4_565 ?
O8 Sm2 Sm1 67.77(15) 4_566 4_565 ?
O2 Sm2 Sm1 113.56(17) 3_657 4_565 ?
O12 Sm2 Sm1 34.04(15) . 4_565 ?
C15 Sm2 Sm1 117.2(2) 3_657 4_565 ?
C3 Sm2 Sm1 59.5(3) . 4_565 ?
C1 O5 Sm1 95.8(7) . . ?
C1 O4 Sm2 165.1(7) . 4_566 ?
C1 O4 Sm1 84.7(7) . . ?
Sm2 O4 Sm1 104.1(2) 4_566 . ?
C3 O1 Sm2 99.0(7) . . ?
C3 O12 Sm1 159.1(7) . 4_565 ?
C3 O12 Sm2 90.8(7) . . ?
Sm1 O12 Sm2 107.2(2) 4_565 . ?
C11 O9 Sm2 141.4(7) . . ?
C4 C2 C1 112.3(9) . . ?
C4 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C4 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 O12 119.7(10) . . ?
O1 C3 C14 121.6(11) . . ?
O12 C3 C14 118.7(11) . . ?
O1 C3 Sm2 56.4(6) . . ?
O12 C3 Sm2 63.5(5) . . ?
C14 C3 Sm2 174.7(9) . . ?
O4 C1 O5 124.0(11) . . ?
O4 C1 C2 121.6(11) . . ?
O5 C1 C2 114.4(11) . . ?
O4 C1 Sm1 68.9(6) . . ?
O5 C1 Sm1 56.0(5) . . ?
C2 C1 Sm1 167.0(8) . . ?
C11 O14 Sm1 138.4(7) . . ?
C10 C9 C11 113.0(8) . . ?
C10 C9 C7 110.4(8) . . ?
C11 C9 C7 109.6(8) . . ?
C10 C9 H9 107.9 . . ?
C11 C9 H9 107.9 . . ?
C7 C9 H9 107.9 . . ?
C16 C12 C20 117.1(12) . . ?
C16 C12 C13 122.9(13) . . ?
C20 C12 C13 119.8(12) . . ?
C2 C4 C5 114.8(9) . . ?
C2 C4 C8 107.1(9) . . ?
C5 C4 C8 107.9(8) . . ?
C2 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
C8 C4 H4 109.0 . . ?
O14 C11 O9 124.3(10) . . ?
O14 C11 C9 118.7(9) . . ?
O9 C11 C9 116.8(10) . . ?
C28 C5 C29 119.6(13) . . ?
C28 C5 C4 119.6(12) . . ?
C29 C5 C4 120.8(12) . . ?
C21 C10 C24 115.9(11) . . ?
C21 C10 C9 124.6(10) . . ?
C24 C10 C9 119.4(11) . . ?
C3 C14 C13 114.6(9) . . ?
C3 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C3 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C12 C16 C17 122.4(15) . . ?
C12 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C12 C20 C19 122.2(15) . . ?
C12 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C10 C21 C22 122.6(13) . . ?
C10 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C18 C17 C16 118.3(17) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 122.2(17) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C5 C28 C32 123.1(17) . . ?
C5 C28 H28 118.5 . . ?
C32 C28 H28 118.5 . . ?
C27 C24 C10 121.5(14) . . ?
C27 C24 H24 119.3 . . ?
C10 C24 H24 119.3 . . ?
C23 C22 C21 117.9(16) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C5 C29 C30 118.6(16) . . ?
C5 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C27 C23 C22 121.4(16) . . ?
C27 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C18 C19 C20 117.8(17) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C23 C27 C24 120.6(16) . . ?
C23 C27 H27 119.7 . . ?
C24 C27 H27 119.7 . . ?
C29 C30 C31 118.5(18) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 121.4(19) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C28 119(2) . . ?
C31 C32 H32 120.7 . . ?
C28 C32 H32 120.7 . . ?

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
Sm2 O11 C8 O6 -36.0(15) 1_556 . . . ?
Sm2 O11 C8 C4 148.8(7) 1_556 . . . ?
O11 C8 O6 Sm1 27(2) . . . 4_566 ?
C4 C8 O6 Sm1 -158.1(8) . . . 4_566 ?
Sm1 O7 C6 O8 -29.8(16) 1_554 . . . ?
Sm1 O7 C6 C13 146.2(7) 1_554 . . . ?
Sm2 O8 C6 O7 38.2(14) 4_565 . . . ?
Sm1 O8 C6 O7 -117.9(9) 4_565 . . . ?
Sm2 O8 C6 C13 -137.8(7) 4_565 . . . ?
Sm1 O8 C6 C13 66.0(10) 4_565 . . . ?
Sm2 O10 C15 O2 -1.5(11) 3_657 . . . ?
Sm2 O10 C15 C7 176.5(8) 3_657 . . . ?
Sm1 O2 C15 O10 151.7(10) 3_657 . . . ?
Sm2 O2 C15 O10 1.5(10) 3_657 . . . ?
Sm1 O2 C15 C7 -26(2) 3_657 . . . ?
Sm2 O2 C15 C7 -176.5(8) 3_657 . . . ?
Sm1 O2 C15 Sm2 150.2(15) 3_657 . . 3_657 ?
O10 C15 C7 C9 45.0(14) . . . . ?
O2 C15 C7 C9 -137.1(10) . . . . ?
O7 C6 C13 C12 -68.9(13) . . . . ?
O8 C6 C13 C12 107.5(11) . . . . ?
O7 C6 C13 C14 57.5(12) . . . . ?
O8 C6 C13 C14 -126.2(10) . . . . ?
Sm2 O1 C3 O12 -4.8(12) . . . . ?
Sm2 O1 C3 C14 174.2(9) . . . . ?
Sm1 O12 C3 O1 154.0(14) 4_565 . . . ?
Sm2 O12 C3 O1 4.4(11) . . . . ?
Sm1 O12 C3 C14 -25(3) 4_565 . . . ?
Sm2 O12 C3 C14 -174.5(9) . . . . ?
Sm1 O12 C3 Sm2 150(2) 4_565 . . . ?
Sm2 O4 C1 O5 117(3) 4_566 . . . ?
Sm1 O4 C1 O5 -10.6(10) . . . . ?
Sm2 O4 C1 C2 -61(3) 4_566 . . . ?
Sm1 O4 C1 C2 171.5(10) . . . . ?
Sm2 O4 C1 Sm1 127(3) 4_566 . . . ?
Sm1 O5 C1 O4 12.0(11) . . . . ?
Sm1 O5 C1 C2 -170.0(8) . . . . ?
C4 C2 C1 O4 131.8(11) . . . . ?
C4 C2 C1 O5 -46.3(13) . . . . ?
C4 C2 C1 Sm1 -86(4) . . . . ?
C15 C7 C9 C10 -170.2(8) . . . . ?
C15 C7 C9 C11 64.7(11) . . . . ?
C6 C13 C12 C16 79.8(15) . . . . ?
C14 C13 C12 C16 -44.7(16) . . . . ?
C6 C13 C12 C20 -94.0(13) . . . . ?
C14 C13 C12 C20 141.5(12) . . . . ?
C1 C2 C4 C5 -173.5(9) . . . . ?
C1 C2 C4 C8 -53.7(12) . . . . ?
O6 C8 C4 C2 -16.1(14) . . . . ?
O11 C8 C4 C2 159.6(9) . . . . ?
O6 C8 C4 C5 108.0(11) . . . . ?
O11 C8 C4 C5 -76.3(12) . . . . ?
Sm1 O14 C11 O9 -7.6(17) . . . . ?
Sm1 O14 C11 C9 167.4(6) . . . . ?
Sm2 O9 C11 O14 -7.5(18) . . . . ?
Sm2 O9 C11 C9 177.4(7) . . . . ?
C10 C9 C11 O14 116.7(10) . . . . ?
C7 C9 C11 O14 -119.8(10) . . . . ?
C10 C9 C11 O9 -67.9(12) . . . . ?
C7 C9 C11 O9 55.6(11) . . . . ?
C2 C4 C5 C28 -159.1(13) . . . . ?
C8 C4 C5 C28 81.6(16) . . . . ?
C2 C4 C5 C29 22.4(17) . . . . ?
C8 C4 C5 C29 -96.9(15) . . . . ?
C11 C9 C10 C21 54.1(16) . . . . ?
C7 C9 C10 C21 -69.0(15) . . . . ?
C11 C9 C10 C24 -129.1(13) . . . . ?
C7 C9 C10 C24 107.8(14) . . . . ?
O1 C3 C14 C13 -174.1(11) . . . . ?
O12 C3 C14 C13 4.9(15) . . . . ?
C12 C13 C14 C3 -174.9(10) . . . . ?
C6 C13 C14 C3 62.9(13) . . . . ?
C20 C12 C16 C17 -2(2) . . . . ?
C13 C12 C16 C17 -176.4(12) . . . . ?
C16 C12 C20 C19 3(2) . . . . ?
C13 C12 C20 C19 177.6(13) . . . . ?
C24 C10 C21 C22 -2(2) . . . . ?
C9 C10 C21 C22 174.6(14) . . . . ?
C12 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C29 C5 C28 C32 -3(3) . . . . ?
C4 C5 C28 C32 178.6(16) . . . . ?
C21 C10 C24 C27 2(3) . . . . ?
C9 C10 C24 C27 -175.6(16) . . . . ?
C10 C21 C22 C23 2(3) . . . . ?
C28 C5 C29 C30 -2(3) . . . . ?
C4 C5 C29 C30 176.4(15) . . . . ?
C21 C22 C23 C27 0(3) . . . . ?
C17 C18 C19 C20 1(3) . . . . ?
C12 C20 C19 C18 -3(2) . . . . ?
C22 C23 C27 C24 -1(3) . . . . ?
C10 C24 C27 C23 0(3) . . . . ?
C5 C29 C30 C31 3(3) . . . . ?
C29 C30 C31 C32 1(4) . . . . ?
C30 C31 C32 C28 -6(4) . . . . ?
C5 C28 C32 C31 7(3) . . . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_Eu-psa
_database_code_depnum_ccdc_archive 'CCDC 1002153'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Eu2 . (C10H8O4)3 . H2O'
_chemical_formula_sum            'C30 H26 Eu2 O13'
_chemical_formula_weight         898.43

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.1320(9)
_cell_length_b                   18.0343(13)
_cell_length_c                   11.0712(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.430(5)
_cell_angle_gamma                90
_cell_volume                     2971.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4133
_cell_measurement_theta_min      3.5726
_cell_measurement_theta_max      28.7981

_exptl_crystal_description       'square pyramid'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2294
_exptl_crystal_size_mid          0.1158
_exptl_crystal_size_min          0.0524
_exptl_absorpt_coefficient_mu    4.252
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
26 -10 -12 0.0324 25.7239 -10.4309 -11.5136 0.0230 -0.1310 0.9911
-10 24 1 0.0487 -9.5685 23.6038 1.4763 0.1228 -0.6577 -0.7432
-20 -15 12 0.0399 -19.7427 -15.2004 12.1384 -0.1721 0.9317 -0.3200
20 14 -2 0.0203 19.8812 14.4062 -2.1735 0.8774 -0.4190 0.2337
-25 -9 5 0.0228 -24.7291 -9.0582 4.9213 -0.7834 0.3745 -0.4960

_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            14326
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.743
_diffrn_reflns_theta_max         28.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_UB_11      0.0397530000
_diffrn_orient_matrix_UB_12      0.0168396000
_diffrn_orient_matrix_UB_13      0.0715663000
_diffrn_orient_matrix_UB_21      0.0051817000
_diffrn_orient_matrix_UB_22      -0.0288326000
_diffrn_orient_matrix_UB_23      0.0490750000
_diffrn_orient_matrix_UB_31      0.0254496000
_diffrn_orient_matrix_UB_32      -0.0205046000
_diffrn_orient_matrix_UB_33      -0.0106459000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   28.00   1.0000   97.5350
omega____ theta____ kappa____ phi______ frames
    -      -21.2927   57.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   64.00   1.0000   97.5350
omega____ theta____ kappa____ phi______ frames
    -       21.0583   57.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   24.00   1.0000   97.5350
omega____ theta____ kappa____ phi______ frames
    -      -21.2927  -99.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   66.00   1.0000   97.5350
omega____ theta____ kappa____ phi______ frames
    -       21.0583  -99.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   36.00   85.00   1.0000   97.5350
omega____ theta____ kappa____ phi______ frames
    -       21.0583  178.0000  150.0000 49

;
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_chemical_oxdiff_formula         'C30 H26 O13 Eu2'
_reflns_number_total             6851
_reflns_number_gt                5070
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ATOMS and MERCURY 2.0 
Dowty, E. ATOMS for Windows, a computer program for displaying atomic 
structure, Version 3.1; Shape Software: Kingsport, TN, 1995 
and Mercury CSD 2.0 - new features for the visualization and 
investigation of crystal structures, C. F. Macrae, I. J. Bruno, 
J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, 
L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41 (2008) 466-470
;
_computing_publication_material  
;
SHELXTL 
SHELXTL, version 5.0; Siemens Analytical X-ray Instruments Inc. 
Madison, WI, 1995
;
_refine_special_details          
;
The H atom positions for water molecule were refined using DFIX 
instructions. Phenyl groups were refined using RIGU instruction.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+25.7821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6851
_refine_ls_number_parameters     412
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1163
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu2 Eu 0.96195(3) 0.88864(2) 0.22870(4) 0.02096(11) Uani 1 1 d . . . . .
Eu1 Eu 0.94014(3) 0.80696(2) 0.55852(4) 0.02064(11) Uani 1 1 d . . . . .
O1W O 0.9875(5) 1.0165(4) 0.1820(8) 0.0484(19) Uani 1 1 d D . . . .
H2W H 0.958(3) 1.055(3) 0.204(8) 0.073 Uiso 1 1 d D U . . .
H1W H 1.005(7) 1.025(6) 0.113(6) 0.073 Uiso 1 1 d D U . . .
C1A C 0.8307(6) 0.9548(5) 0.4278(8) 0.0261(19) Uani 1 1 d . . . . .
C2A C 0.7686(5) 1.0182(5) 0.4483(8) 0.0214(17) Uani 1 1 d . U . . .
H2A H 0.7501 1.0100 0.5275 0.026 Uiso 1 1 calc R U . . .
C3A C 0.8189(6) 1.0910(5) 0.4560(8) 0.0270(19) Uani 1 1 d . . . . .
H3A1 H 0.8418 1.0983 0.3806 0.032 Uiso 1 1 calc R U . . .
H3A2 H 0.7773 1.1310 0.4629 0.032 Uiso 1 1 calc R U . . .
C4A C 0.8956(5) 1.0947(5) 0.5627(8) 0.0229(18) Uani 1 1 d . . . . .
C5A C 0.6841(6) 1.0227(5) 0.3507(9) 0.032(2) Uani 1 1 d . U . . .
C6A C 0.6034(7) 1.0318(9) 0.3862(12) 0.074(5) Uani 1 1 d . U . . .
H6A H 0.6000 1.0309 0.4692 0.089 Uiso 1 1 calc R U . . .
C7A C 0.5249(8) 1.0424(12) 0.2977(14) 0.104(7) Uani 1 1 d . U . . .
H7A H 0.4697 1.0483 0.3222 0.125 Uiso 1 1 calc R U . . .
C8A C 0.5301(8) 1.0439(10) 0.1782(13) 0.083(5) Uani 1 1 d . U . . .
H8A H 0.4782 1.0508 0.1201 0.100 Uiso 1 1 calc R U . . .
C9A C 0.6086(8) 1.0356(9) 0.1415(12) 0.073(4) Uani 1 1 d . U . . .
H9A H 0.6110 1.0364 0.0581 0.088 Uiso 1 1 calc R U . . .
C10A C 0.6861(7) 1.0258(7) 0.2263(10) 0.052(3) Uani 1 1 d . U . . .
H10A H 0.7407 1.0212 0.1996 0.063 Uiso 1 1 calc R U . . .
O1A O 0.8447(4) 0.9058(4) 0.5100(5) 0.0312(15) Uani 1 1 d . . . . .
O2A O 0.8678(4) 0.9592(4) 0.3344(5) 0.0295(14) Uani 1 1 d . . . . .
O3A O 0.9717(4) 1.1179(3) 0.5474(5) 0.0250(13) Uani 1 1 d . . . . .
O4A O 0.8859(4) 1.0766(4) 0.6667(6) 0.0410(18) Uani 1 1 d . . . . .
C1B C 1.0727(5) 0.6617(5) 0.5060(7) 0.0246(19) Uani 1 1 d . . . . .
C2B C 1.1592(5) 0.6496(5) 0.4575(8) 0.0250(18) Uani 1 1 d . U . . .
H2B H 1.1563 0.6010 0.4172 0.030 Uiso 1 1 calc R U . . .
C3B C 1.1657(6) 0.7090(6) 0.3629(8) 0.032(2) Uani 1 1 d . . . . .
H3B1 H 1.2164 0.6986 0.3231 0.038 Uiso 1 1 calc R U . . .
H3B2 H 1.1758 0.7567 0.4033 0.038 Uiso 1 1 calc R U . . .
C4B C 1.0804(6) 0.7121(5) 0.2671(8) 0.0267(19) Uani 1 1 d . . . . .
C5B C 1.2374(6) 0.6493(6) 0.5661(8) 0.034(2) Uani 1 1 d . U . . .
C6B C 1.2534(8) 0.5867(8) 0.6349(13) 0.074(4) Uani 1 1 d . U . . .
H6B H 1.2163 0.5458 0.6138 0.089 Uiso 1 1 calc R U . . .
C7B C 1.3234(9) 0.5812(11) 0.7363(14) 0.095(5) Uani 1 1 d . U . . .
H7B H 1.3356 0.5368 0.7788 0.114 Uiso 1 1 calc R U . . .
C8B C 1.3732(9) 0.6438(11) 0.7708(15) 0.094(5) Uani 1 1 d . U . . .
H8B H 1.4156 0.6437 0.8430 0.113 Uiso 1 1 calc R U . . .
C9B C 1.3609(10) 0.7067(11) 0.6994(16) 0.109(6) Uani 1 1 d . U . . .
H9B H 1.3983 0.7473 0.7204 0.130 Uiso 1 1 calc R U . . .
C10B C 1.2932(9) 0.7101(8) 0.5965(14) 0.079(4) Uani 1 1 d . U . . .
H10B H 1.2855 0.7527 0.5484 0.095 Uiso 1 1 calc R U . . .
O1B O 1.0411(4) 0.7715(3) 0.2320(5) 0.0278(14) Uani 1 1 d . . . . .
O2B O 1.0496(4) 0.6473(4) 0.2226(6) 0.0369(16) Uani 1 1 d . . . . .
O3B O 1.0376(4) 0.7261(4) 0.4864(6) 0.0332(15) Uani 1 1 d . . . . .
O4B O 1.0416(4) 0.6093(4) 0.5603(5) 0.0277(14) Uani 1 1 d . . . . .
C1C C 0.8392(5) 0.7367(5) 0.2970(7) 0.0227(18) Uani 1 1 d . . . . .
C2C C 0.7508(5) 0.7219(6) 0.3401(8) 0.0267(19) Uani 1 1 d . U . . .
H2C H 0.7434 0.7590 0.4022 0.032 Uiso 1 1 calc R U . . .
C3C C 0.7517(6) 0.6451(6) 0.3982(8) 0.035(2) Uani 1 1 d . . . . .
H3C1 H 0.6924 0.6347 0.4158 0.042 Uiso 1 1 calc R U . . .
H3C2 H 0.7641 0.6085 0.3392 0.042 Uiso 1 1 calc R U . . .
C4C C 0.8197(6) 0.6364(6) 0.5147(8) 0.033(2) Uani 1 1 d . . . . .
C5C C 0.6777(6) 0.7335(7) 0.2284(9) 0.040(2) Uani 1 1 d . U . . .
C6C C 0.6567(7) 0.6802(8) 0.1386(9) 0.052(3) Uani 1 1 d . U . . .
H6C H 0.6859 0.6346 0.1484 0.063 Uiso 1 1 calc R U . . .
C7C C 0.5919(7) 0.6933(9) 0.0323(11) 0.066(3) Uani 1 1 d . U . . .
H7C H 0.5768 0.6566 -0.0268 0.080 Uiso 1 1 calc R U . . .
C8C C 0.5514(8) 0.7623(10) 0.0181(13) 0.077(4) Uani 1 1 d . U . . .
H8C H 0.5093 0.7719 -0.0524 0.093 Uiso 1 1 calc R U . . .
C9C C 0.5717(9) 0.8168(10) 0.1051(12) 0.080(4) Uani 1 1 d . U . . .
H9C H 0.5428 0.8624 0.0950 0.096 Uiso 1 1 calc R U . . .
C10C C 0.6368(7) 0.8023(8) 0.2095(11) 0.057(3) Uani 1 1 d . U . . .
H10C H 0.6529 0.8397 0.2672 0.069 Uiso 1 1 calc R U . . .
O1C O 0.8807(4) 0.7965(3) 0.3325(5) 0.0223(12) Uani 1 1 d . . . . .
O2C O 0.8636(4) 0.6908(3) 0.2258(5) 0.0259(13) Uani 1 1 d . . . . .
O3C O 0.8668(3) 0.6931(3) 0.5593(5) 0.0238(13) Uani 1 1 d . . . . .
O4C O 0.8323(5) 0.5764(4) 0.5673(6) 0.049(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu2 O2A 2.372(6) . ?
Eu2 O4B 2.396(6) 4_575 ?
Eu2 O1W 2.409(7) . ?
Eu2 O1B 2.426(6) . ?
Eu2 O4A 2.463(6) 3_776 ?
Eu2 O1C 2.470(5) . ?
Eu2 O4C 2.483(6) 4_575 ?
Eu2 O3A 2.503(5) 3_776 ?
Eu2 O3C 2.605(6) 4_575 ?
Eu2 C4A 2.875(8) 3_776 ?
Eu2 C4C 2.933(9) 4_575 ?
Eu2 Eu1 3.9845(6) 4_575 ?
Eu1 O1A 2.296(6) . ?
Eu1 O3B 2.317(6) . ?
Eu1 O3C 2.334(6) . ?
Eu1 O2C 2.356(5) 4_576 ?
Eu1 O3A 2.357(6) 3_776 ?
Eu1 O2B 2.373(6) 4_576 ?
Eu1 O1C 2.508(5) . ?
Eu1 O1B 2.638(6) 4_576 ?
Eu1 C4B 2.861(9) 4_576 ?
Eu1 Eu2 3.9845(6) 4_576 ?
O1W H2W 0.879(10) . ?
O1W H1W 0.868(10) . ?
C1A O1A 1.258(10) . ?
C1A O2A 1.266(10) . ?
C1A C2A 1.522(11) . ?
C2A C3A 1.511(12) . ?
C2A C5A 1.520(12) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.501(12) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A O4A 1.230(10) . ?
C4A O3A 1.266(10) . ?
C4A Eu2 2.875(8) 3_776 ?
C5A C6A 1.359(14) . ?
C5A C10A 1.384(14) . ?
C6A C7A 1.410(16) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.340(19) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.331(17) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.374(14) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
O3A Eu1 2.357(6) 3_776 ?
O3A Eu2 2.503(5) 3_776 ?
O4A Eu2 2.463(6) 3_776 ?
C1B O4B 1.258(10) . ?
C1B O3B 1.278(11) . ?
C1B C2B 1.517(11) . ?
C2B C3B 1.514(12) . ?
C2B C5B 1.526(12) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.515(12) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B O1B 1.252(10) . ?
C4B O2B 1.321(11) . ?
C4B Eu1 2.861(9) 4_575 ?
C5B C6B 1.360(16) . ?
C5B C10B 1.388(16) . ?
C6B C7B 1.401(16) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.37(2) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.37(2) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.389(18) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
O1B Eu1 2.638(6) 4_575 ?
O2B Eu1 2.373(6) 4_575 ?
O4B Eu2 2.396(6) 4_576 ?
C1C O2C 1.244(10) . ?
C1C O1C 1.274(10) . ?
C1C C2C 1.524(11) . ?
C2C C5C 1.517(12) . ?
C2C C3C 1.526(13) . ?
C2C H2C 0.9800 . ?
C3C C4C 1.506(12) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C O4C 1.226(12) . ?
C4C O3C 1.293(10) . ?
C4C Eu2 2.933(9) 4_576 ?
C5C C6C 1.378(16) . ?
C5C C10C 1.385(16) . ?
C6C C7C 1.409(14) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.38(2) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.37(2) . ?
C8C H8C 0.9300 . ?
C9C C10C 1.401(15) . ?
C9C H9C 0.9300 . ?
C10C H10C 0.9300 . ?
O2C Eu1 2.356(5) 4_575 ?
O3C Eu2 2.605(6) 4_576 ?
O4C Eu2 2.483(6) 4_576 ?

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
O2A Eu2 O4B 143.8(2) . 4_575 ?
O2A Eu2 O1W 74.1(2) . . ?
O4B Eu2 O1W 72.3(2) 4_575 . ?
O2A Eu2 O1B 143.1(2) . . ?
O4B Eu2 O1B 73.1(2) 4_575 . ?
O1W Eu2 O1B 137.6(2) . . ?
O2A Eu2 O4A 103.0(2) . 3_776 ?
O4B Eu2 O4A 78.6(2) 4_575 3_776 ?
O1W Eu2 O4A 71.6(3) . 3_776 ?
O1B Eu2 O4A 78.3(2) . 3_776 ?
O2A Eu2 O1C 74.8(2) . . ?
O4B Eu2 O1C 137.3(2) 4_575 . ?
O1W Eu2 O1C 148.9(2) . . ?
O1B Eu2 O1C 72.15(19) . . ?
O4A Eu2 O1C 117.0(2) 3_776 . ?
O2A Eu2 O4C 75.6(2) . 4_575 ?
O4B Eu2 O4C 83.1(2) 4_575 4_575 ?
O1W Eu2 O4C 74.9(3) . 4_575 ?
O1B Eu2 O4C 123.7(2) . 4_575 ?
O4A Eu2 O4C 145.4(3) 3_776 4_575 ?
O1C Eu2 O4C 96.3(2) . 4_575 ?
O2A Eu2 O3A 72.9(2) . 3_776 ?
O4B Eu2 O3A 127.10(19) 4_575 3_776 ?
O1W Eu2 O3A 101.9(2) . 3_776 ?
O1B Eu2 O3A 80.5(2) . 3_776 ?
O4A Eu2 O3A 51.2(2) 3_776 3_776 ?
O1C Eu2 O3A 69.60(18) . 3_776 ?
O4C Eu2 O3A 147.9(2) 4_575 3_776 ?
O2A Eu2 O3C 110.9(2) . 4_575 ?
O4B Eu2 O3C 74.87(18) 4_575 4_575 ?
O1W Eu2 O3C 118.5(2) . 4_575 ?
O1B Eu2 O3C 74.02(19) . 4_575 ?
O4A Eu2 O3C 146.1(2) 3_776 4_575 ?
O1C Eu2 O3C 72.39(18) . 4_575 ?
O4C Eu2 O3C 50.5(2) 4_575 4_575 ?
O3A Eu2 O3C 139.13(18) 3_776 4_575 ?
O2A Eu2 C4A 88.7(2) . 3_776 ?
O4B Eu2 C4A 102.3(2) 4_575 3_776 ?
O1W Eu2 C4A 86.9(3) . 3_776 ?
O1B Eu2 C4A 77.4(2) . 3_776 ?
O4A Eu2 C4A 25.2(2) 3_776 3_776 ?
O1C Eu2 C4A 93.5(2) . 3_776 ?
O4C Eu2 C4A 158.6(2) 4_575 3_776 ?
O3A Eu2 C4A 26.1(2) 3_776 3_776 ?
O3C Eu2 C4A 150.9(2) 4_575 3_776 ?
O2A Eu2 C4C 93.6(2) . 4_575 ?
O4B Eu2 C4C 76.9(2) 4_575 4_575 ?
O1W Eu2 C4C 95.6(3) . 4_575 ?
O1B Eu2 C4C 99.6(2) . 4_575 ?
O4A Eu2 C4C 154.9(2) 3_776 4_575 ?
O1C Eu2 C4C 85.3(2) . 4_575 ?
O4C Eu2 C4C 24.4(2) 4_575 4_575 ?
O3A Eu2 C4C 153.7(2) 3_776 4_575 ?
O3C Eu2 C4C 26.2(2) 4_575 4_575 ?
C4A Eu2 C4C 177.0(3) 3_776 4_575 ?
O2A Eu2 Eu1 134.65(16) . 4_575 ?
O4B Eu2 Eu1 69.90(15) 4_575 4_575 ?
O1W Eu2 Eu1 138.5(2) . 4_575 ?
O1B Eu2 Eu1 40.04(14) . 4_575 ?
O4A Eu2 Eu1 115.98(18) 3_776 4_575 ?
O1C Eu2 Eu1 67.61(13) . 4_575 ?
O4C Eu2 Eu1 84.10(17) 4_575 4_575 ?
O3A Eu2 Eu1 114.23(14) 3_776 4_575 ?
O3C Eu2 Eu1 33.98(12) 4_575 4_575 ?
C4A Eu2 Eu1 117.27(17) 3_776 4_575 ?
C4C Eu2 Eu1 59.73(19) 4_575 4_575 ?
O1A Eu1 O3B 145.2(2) . . ?
O1A Eu1 O3C 113.9(2) . . ?
O3B Eu1 O3C 77.3(2) . . ?
O1A Eu1 O2C 78.0(2) . 4_576 ?
O3B Eu1 O2C 135.7(2) . 4_576 ?
O3C Eu1 O2C 73.2(2) . 4_576 ?
O1A Eu1 O3A 80.0(2) . 3_776 ?
O3B Eu1 O3A 74.8(2) . 3_776 ?
O3C Eu1 O3A 145.03(19) . 3_776 ?
O2C Eu1 O3A 141.7(2) 4_576 3_776 ?
O1A Eu1 O2B 103.4(2) . 4_576 ?
O3B Eu1 O2B 94.8(2) . 4_576 ?
O3C Eu1 O2B 124.7(2) . 4_576 ?
O2C Eu1 O2B 76.5(2) 4_576 4_576 ?
O3A Eu1 O2B 78.6(2) 3_776 4_576 ?
O1A Eu1 O1C 74.2(2) . . ?
O3B Eu1 O1C 75.2(2) . . ?
O3C Eu1 O1C 81.56(18) . . ?
O2C Eu1 O1C 130.32(18) 4_576 . ?
O3A Eu1 O1C 71.31(18) 3_776 . ?
O2B Eu1 O1C 149.77(19) 4_576 . ?
O1A Eu1 O1B 147.5(2) . 4_576 ?
O3B Eu1 O1B 65.9(2) . 4_576 ?
O3C Eu1 O1B 74.86(18) . 4_576 ?
O2C Eu1 O1B 74.90(19) 4_576 4_576 ?
O3A Eu1 O1B 111.40(19) 3_776 4_576 ?
O2B Eu1 O1B 52.9(2) 4_576 4_576 ?
O1C Eu1 O1B 137.88(19) . 4_576 ?
O1A Eu1 C4B 128.7(2) . 4_576 ?
O3B Eu1 C4B 77.1(2) . 4_576 ?
O3C Eu1 C4B 100.1(2) . 4_576 ?
O2C Eu1 C4B 76.5(2) 4_576 4_576 ?
O3A Eu1 C4B 93.8(2) 3_776 4_576 ?
O2B Eu1 C4B 27.2(2) 4_576 4_576 ?
O1C Eu1 C4B 151.2(2) . 4_576 ?
O1B Eu1 C4B 25.9(2) 4_576 4_576 ?
O1A Eu1 Eu2 142.46(16) . 4_576 ?
O3B Eu1 Eu2 66.55(16) . 4_576 ?
O3C Eu1 Eu2 38.59(13) . 4_576 ?
O2C Eu1 Eu2 69.75(15) 4_576 4_576 ?
O3A Eu1 Eu2 137.58(15) 3_776 4_576 ?
O2B Eu1 Eu2 87.66(16) 4_576 4_576 ?
O1C Eu1 Eu2 112.92(13) . 4_576 ?
O1B Eu1 Eu2 36.27(12) 4_576 4_576 ?
C4B Eu1 Eu2 61.71(19) 4_576 4_576 ?
O1A Eu1 Eu2 69.71(15) . . ?
O3B Eu1 Eu2 75.82(16) . . ?
O3C Eu1 Eu2 116.39(13) . . ?
O2C Eu1 Eu2 147.52(14) 4_576 . ?
O3A Eu1 Eu2 35.68(13) 3_776 . ?
O2B Eu1 Eu2 114.12(15) 4_576 . ?
O1C Eu1 Eu2 36.09(12) . . ?
O1B Eu1 Eu2 136.73(13) 4_576 . ?
C4B Eu1 Eu2 127.48(18) 4_576 . ?
Eu2 Eu1 Eu2 137.997(14) 4_576 . ?
Eu2 O1W H2W 126(5) . . ?
Eu2 O1W H1W 116(7) . . ?
H2W O1W H1W 110(3) . . ?
O1A C1A O2A 126.4(8) . . ?
O1A C1A C2A 116.6(7) . . ?
O2A C1A C2A 116.8(8) . . ?
C3A C2A C5A 110.1(7) . . ?
C3A C2A C1A 110.1(7) . . ?
C5A C2A C1A 113.4(7) . . ?
C3A C2A H2A 107.7 . . ?
C5A C2A H2A 107.7 . . ?
C1A C2A H2A 107.7 . . ?
C4A C3A C2A 113.1(7) . . ?
C4A C3A H3A1 109.0 . . ?
C2A C3A H3A1 109.0 . . ?
C4A C3A H3A2 109.0 . . ?
C2A C3A H3A2 109.0 . . ?
H3A1 C3A H3A2 107.8 . . ?
O4A C4A O3A 118.6(8) . . ?
O4A C4A C3A 121.2(8) . . ?
O3A C4A C3A 120.2(8) . . ?
O4A C4A Eu2 58.4(5) . 3_776 ?
O3A C4A Eu2 60.3(4) . 3_776 ?
C3A C4A Eu2 176.1(6) . 3_776 ?
C6A C5A C10A 117.7(10) . . ?
C6A C5A C2A 119.0(9) . . ?
C10A C5A C2A 122.9(9) . . ?
C5A C6A C7A 120.2(12) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C8A C7A C6A 119.8(13) . . ?
C8A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C9A C8A C7A 121.0(12) . . ?
C9A C8A H8A 119.5 . . ?
C7A C8A H8A 119.5 . . ?
C8A C9A C10A 120.2(13) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
C9A C10A C5A 121.1(11) . . ?
C9A C10A H10A 119.5 . . ?
C5A C10A H10A 119.5 . . ?
C1A O1A Eu1 137.0(6) . . ?
C1A O2A Eu2 139.9(6) . . ?
C4A O3A Eu1 150.2(6) . 3_776 ?
C4A O3A Eu2 93.6(5) . 3_776 ?
Eu1 O3A Eu2 111.0(2) 3_776 3_776 ?
C4A O4A Eu2 96.5(5) . 3_776 ?
O4B C1B O3B 125.7(8) . . ?
O4B C1B C2B 118.8(8) . . ?
O3B C1B C2B 115.5(8) . . ?
C3B C2B C1B 108.1(7) . . ?
C3B C2B C5B 114.2(8) . . ?
C1B C2B C5B 108.5(7) . . ?
C3B C2B H2B 108.7 . . ?
C1B C2B H2B 108.7 . . ?
C5B C2B H2B 108.7 . . ?
C2B C3B C4B 110.9(7) . . ?
C2B C3B H3B1 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 108.0 . . ?
O1B C4B O2B 121.6(8) . . ?
O1B C4B C3B 123.1(8) . . ?
O2B C4B C3B 115.3(8) . . ?
O1B C4B Eu1 67.1(5) . 4_575 ?
O2B C4B Eu1 55.3(4) . 4_575 ?
C3B C4B Eu1 166.8(6) . 4_575 ?
C6B C5B C10B 118.8(10) . . ?
C6B C5B C2B 118.6(10) . . ?
C10B C5B C2B 122.7(10) . . ?
C5B C6B C7B 122.7(14) . . ?
C5B C6B H6B 118.7 . . ?
C7B C6B H6B 118.7 . . ?
C8B C7B C6B 117.6(15) . . ?
C8B C7B H7B 121.2 . . ?
C6B C7B H7B 121.2 . . ?
C7B C8B C9B 120.5(14) . . ?
C7B C8B H8B 119.7 . . ?
C9B C8B H8B 119.7 . . ?
C8B C9B C10B 120.8(15) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
C5B C10B C9B 119.3(14) . . ?
C5B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C4B O1B Eu2 162.7(6) . . ?
C4B O1B Eu1 87.0(5) . 4_575 ?
Eu2 O1B Eu1 103.7(2) . 4_575 ?
C4B O2B Eu1 97.4(5) . 4_575 ?
C1B O3B Eu1 141.7(6) . . ?
C1B O4B Eu2 130.2(5) . 4_576 ?
O2C C1C O1C 125.0(7) . . ?
O2C C1C C2C 117.3(8) . . ?
O1C C1C C2C 117.6(8) . . ?
C5C C2C C1C 105.8(7) . . ?
C5C C2C C3C 114.8(8) . . ?
C1C C2C C3C 110.5(7) . . ?
C5C C2C H2C 108.5 . . ?
C1C C2C H2C 108.5 . . ?
C3C C2C H2C 108.5 . . ?
C4C C3C C2C 114.1(8) . . ?
C4C C3C H3C1 108.7 . . ?
C2C C3C H3C1 108.7 . . ?
C4C C3C H3C2 108.7 . . ?
C2C C3C H3C2 108.7 . . ?
H3C1 C3C H3C2 107.6 . . ?
O4C C4C O3C 119.3(8) . . ?
O4C C4C C3C 121.5(8) . . ?
O3C C4C C3C 119.3(9) . . ?
O4C C4C Eu2 56.8(5) . 4_576 ?
O3C C4C Eu2 62.6(4) . 4_576 ?
C3C C4C Eu2 174.8(7) . 4_576 ?
C6C C5C C10C 118.5(10) . . ?
C6C C5C C2C 122.0(10) . . ?
C10C C5C C2C 119.2(10) . . ?
C5C C6C C7C 121.3(13) . . ?
C5C C6C H6C 119.3 . . ?
C7C C6C H6C 119.3 . . ?
C8C C7C C6C 118.2(14) . . ?
C8C C7C H7C 120.9 . . ?
C6C C7C H7C 120.9 . . ?
C9C C8C C7C 121.8(13) . . ?
C9C C8C H8C 119.1 . . ?
C7C C8C H8C 119.1 . . ?
C8C C9C C10C 118.7(15) . . ?
C8C C9C H9C 120.6 . . ?
C10C C9C H9C 120.6 . . ?
C5C C10C C9C 121.3(13) . . ?
C5C C10C H10C 119.3 . . ?
C9C C10C H10C 119.3 . . ?
C1C O1C Eu2 133.2(5) . . ?
C1C O1C Eu1 116.0(5) . . ?
Eu2 O1C Eu1 107.2(2) . . ?
C1C O2C Eu1 136.9(5) . 4_575 ?
C4C O3C Eu1 157.6(6) . . ?
C4C O3C Eu2 91.2(6) . 4_576 ?
Eu1 O3C Eu2 107.4(2) . 4_576 ?
C4C O4C Eu2 98.8(6) . 4_576 ?

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
O1A C1A C2A C3A 118.3(8) . . . . ?
O2A C1A C2A C3A -57.0(10) . . . . ?
O1A C1A C2A C5A -117.9(9) . . . . ?
O2A C1A C2A C5A 66.8(10) . . . . ?
C5A C2A C3A C4A 171.5(7) . . . . ?
C1A C2A C3A C4A -62.8(9) . . . . ?
C2A C3A C4A O4A -48.1(12) . . . . ?
C2A C3A C4A O3A 133.1(8) . . . . ?
C3A C2A C5A C6A -102.8(12) . . . . ?
C1A C2A C5A C6A 133.4(11) . . . . ?
C3A C2A C5A C10A 70.3(12) . . . . ?
C1A C2A C5A C10A -53.5(13) . . . . ?
C10A C5A C6A C7A 1(2) . . . . ?
C2A C5A C6A C7A 174.7(14) . . . . ?
C5A C6A C7A C8A 0(3) . . . . ?
C6A C7A C8A C9A 0(3) . . . . ?
C7A C8A C9A C10A 0(3) . . . . ?
C8A C9A C10A C5A 1(2) . . . . ?
C6A C5A C10A C9A -2(2) . . . . ?
C2A C5A C10A C9A -175.0(12) . . . . ?
O2A C1A O1A Eu1 5.3(15) . . . . ?
C2A C1A O1A Eu1 -169.5(5) . . . . ?
O1A C1A O2A Eu2 9.6(15) . . . . ?
C2A C1A O2A Eu2 -175.7(5) . . . . ?
O4A C4A O3A Eu1 -149.6(8) . . . 3_776 ?
C3A C4A O3A Eu1 29.2(16) . . . 3_776 ?
Eu2 C4A O3A Eu1 -146.3(11) 3_776 . . 3_776 ?
O4A C4A O3A Eu2 -3.3(9) . . . 3_776 ?
C3A C4A O3A Eu2 175.6(7) . . . 3_776 ?
O3A C4A O4A Eu2 3.3(9) . . . 3_776 ?
C3A C4A O4A Eu2 -175.5(7) . . . 3_776 ?
O4B C1B C2B C3B 161.6(8) . . . . ?
O3B C1B C2B C3B -18.1(10) . . . . ?
O4B C1B C2B C5B -74.1(10) . . . . ?
O3B C1B C2B C5B 106.2(9) . . . . ?
C1B C2B C3B C4B -51.9(10) . . . . ?
C5B C2B C3B C4B -172.7(7) . . . . ?
C2B C3B C4B O1B 133.5(9) . . . . ?
C2B C3B C4B O2B -46.3(11) . . . . ?
C2B C3B C4B Eu1 -88(3) . . . 4_575 ?
C3B C2B C5B C6B -160.0(10) . . . . ?
C1B C2B C5B C6B 79.5(12) . . . . ?
C3B C2B C5B C10B 19.4(14) . . . . ?
C1B C2B C5B C10B -101.2(12) . . . . ?
C10B C5B C6B C7B 1(2) . . . . ?
C2B C5B C6B C7B -179.9(13) . . . . ?
C5B C6B C7B C8B 4(3) . . . . ?
C6B C7B C8B C9B -7(3) . . . . ?
C7B C8B C9B C10B 5(3) . . . . ?
C6B C5B C10B C9B -3(2) . . . . ?
C2B C5B C10B C9B 177.5(13) . . . . ?
C8B C9B C10B C5B 0(3) . . . . ?
O2B C4B O1B Eu2 119.4(18) . . . . ?
C3B C4B O1B Eu2 -60(2) . . . . ?
Eu1 C4B O1B Eu2 129.1(19) 4_575 . . . ?
O2B C4B O1B Eu1 -9.7(8) . . . 4_575 ?
C3B C4B O1B Eu1 170.5(8) . . . 4_575 ?
O1B C4B O2B Eu1 10.9(9) . . . 4_575 ?
C3B C4B O2B Eu1 -169.3(6) . . . 4_575 ?
O4B C1B O3B Eu1 22.3(15) . . . . ?
C2B C1B O3B Eu1 -158.0(7) . . . . ?
O3B C1B O4B Eu2 -34.5(12) . . . 4_576 ?
C2B C1B O4B Eu2 145.8(6) . . . 4_576 ?
O2C C1C C2C C5C -70.0(10) . . . . ?
O1C C1C C2C C5C 107.3(9) . . . . ?
O2C C1C C2C C3C 54.9(10) . . . . ?
O1C C1C C2C C3C -127.9(8) . . . . ?
C5C C2C C3C C4C -175.3(8) . . . . ?
C1C C2C C3C C4C 65.2(10) . . . . ?
C2C C3C C4C O4C -175.2(9) . . . . ?
C2C C3C C4C O3C 3.8(12) . . . . ?
C1C C2C C5C C6C 79.6(11) . . . . ?
C3C C2C C5C C6C -42.4(12) . . . . ?
C1C C2C C5C C10C -93.8(11) . . . . ?
C3C C2C C5C C10C 144.1(10) . . . . ?
C10C C5C C6C C7C -3.1(16) . . . . ?
C2C C5C C6C C7C -176.7(9) . . . . ?
C5C C6C C7C C8C 1.9(18) . . . . ?
C6C C7C C8C C9C -1(2) . . . . ?
C7C C8C C9C C10C 2(2) . . . . ?
C6C C5C C10C C9C 3.6(17) . . . . ?
C2C C5C C10C C9C 177.3(10) . . . . ?
C8C C9C C10C C5C -3(2) . . . . ?
O2C C1C O1C Eu2 38.3(12) . . . . ?
C2C C1C O1C Eu2 -138.8(6) . . . . ?
O2C C1C O1C Eu1 -117.2(7) . . . . ?
C2C C1C O1C Eu1 65.8(8) . . . . ?
O1C C1C O2C Eu1 -31.7(13) . . . 4_575 ?
C2C C1C O2C Eu1 145.3(6) . . . 4_575 ?
O4C C4C O3C Eu1 151.2(11) . . . . ?
C3C C4C O3C Eu1 -28(2) . . . . ?
Eu2 C4C O3C Eu1 146.7(15) 4_576 . . . ?
O4C C4C O3C Eu2 4.5(9) . . . 4_576 ?
C3C C4C O3C Eu2 -174.5(7) . . . 4_576 ?
O3C C4C O4C Eu2 -4.8(10) . . . 4_576 ?
C3C C4C O4C Eu2 174.2(7) . . . 4_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W O2B 0.879(10) 1.870(19) 2.686(11) 154(5) 2_755
O1W H1W O4B 0.868(10) 2.45(7) 3.125(9) 135(8) 2_755
C3A H3A1 O2B 0.97 2.34 3.214(11) 149.9 2_755

_refine_diff_density_max         2.110
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.219

####################################################################### 
# 
# 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_EuGd-psa
_database_code_depnum_ccdc_archive 'CCDC 1002154'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'EuGd . (C10H8O4)3 . H2O'
_chemical_formula_sum            'C30 H26 Eu Gd O13'
_chemical_formula_weight         903.72

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.3112(7)
_cell_length_b                   18.1174(6)
_cell_length_c                   11.0982(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.778(5)
_cell_angle_gamma                90
_cell_volume                     3024.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7474
_cell_oxdiff_twin_number         2
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.9999 0.0001 0.0002 -0.0007 -0.9999 -0.0025 -0.5162 0.0028 -1.0002
_cell_measurement_theta_min      3.7155
_cell_measurement_theta_max      29.1440

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.296
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            10091
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_full        26.000
_diffrn_orient_matrix_UB_11      -0.0264592000
_diffrn_orient_matrix_UB_12      -0.0284276000
_diffrn_orient_matrix_UB_13      -0.0292881000
_diffrn_orient_matrix_UB_21      -0.0095367000
_diffrn_orient_matrix_UB_22      -0.0214343000
_diffrn_orient_matrix_UB_23      0.0368627000
_diffrn_orient_matrix_UB_31      -0.0586866000
_diffrn_orient_matrix_UB_32      0.0162921000
_diffrn_orient_matrix_UB_33      -0.0026591000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5146 5075 25550
2 0.4854 5050 25550
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   86.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6439   57.0000  -60.0000 174

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   89.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6439   19.0000 -120.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   23.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346  -99.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   54.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   19.0000   30.0000 190

#__ type_ start__ end____ width___ exp.time_
  5 omega  -39.00  -13.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   37.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega    8.00   36.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   37.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega  -46.00   35.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   77.0000   60.0000 162

#__ type_ start__ end____ width___ exp.time_
  8 omega  -44.00  -12.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346  -57.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega  -83.00    0.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346  -57.0000  120.0000 166

;
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10091
_reflns_number_gt                9046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ATOMS and MERCURY 2.0 
Dowty, E. ATOMS for Windows, a computer program for displaying atomic 
structure, Version 3.1; Shape Software: Kingsport, TN, 1995 
and Mercury CSD 2.0 - new features for the visualization and 
investigation of crystal structures, C. F. Macrae, I. J. Bruno, 
J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, 
L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41 (2008) 466-470
;
_computing_publication_material  
;
SHELXTL 
SHELXTL, version 5.0; Siemens Analytical X-ray Instruments Inc. 
Madison, WI, 1995
;
_refine_special_details          
;
Refined as a 2-component twin.
It is not possible to distinguish between Eu3+ and Gd3+ ions
in this structure. Refinements of the mixed metal structures 
(in either position) as well as the all-Gd and the all-Eu 
structures, all yield essentially the same fit.

The H atom positions for water molecule were refined using DFIX 
instructions. Phenyl groups were refined using RIGU instruction.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+47.2472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10091
_refine_ls_number_parameters     413
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1583
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.96184(4) 0.88750(2) 0.22986(5) 0.02189(13) Uani 1 1 d . . . . .
Gd1 Gd 0.93947(4) 0.80620(2) 0.55813(5) 0.02250(13) Uani 1 1 d . . . . .
O1W O 0.9889(9) 1.0156(5) 0.1830(11) 0.060(3) Uani 1 1 d D . . . .
H1W H 0.986(13) 1.029(5) 0.107(5) 0.084 Uiso 1 1 d D U . . .
H2W H 0.963(5) 1.050(2) 0.219(8) 0.084 Uiso 1 1 d D U . . .
C1A C 0.8333(9) 0.9551(6) 0.4292(10) 0.030(2) Uani 1 1 d . . . . .
C2A C 0.7716(7) 1.0174(6) 0.4475(10) 0.025(2) Uani 1 1 d . U . . .
H2A H 0.7541 1.0099 0.5271 0.030 Uiso 1 1 calc R U . . .
C3A C 0.8209(8) 1.0905(6) 0.4532(11) 0.030(2) Uani 1 1 d . . . . .
H3A1 H 0.8427 1.0976 0.3774 0.036 Uiso 1 1 calc R U . . .
H3A2 H 0.7798 1.1303 0.4604 0.036 Uiso 1 1 calc R U . . .
C4A C 0.8972(7) 1.0940(5) 0.5585(9) 0.022(2) Uani 1 1 d . . . . .
C5A C 0.6872(8) 1.0228(6) 0.3514(12) 0.034(2) Uani 1 1 d . U . . .
C6A C 0.6076(11) 1.0277(15) 0.3847(18) 0.086(7) Uani 1 1 d . U . . .
H6A H 0.6038 1.0233 0.4671 0.103 Uiso 1 1 calc R U . . .
C7A C 0.5300(14) 1.039(2) 0.297(2) 0.127(12) Uani 1 1 d . U . . .
H7A H 0.4761 1.0456 0.3230 0.152 Uiso 1 1 calc R U . . .
C8A C 0.5322(14) 1.0420(15) 0.180(2) 0.094(7) Uani 1 1 d . U . . .
H8A H 0.4799 1.0473 0.1225 0.113 Uiso 1 1 calc R U . . .
C9A C 0.6118(12) 1.0367(13) 0.1424(19) 0.086(6) Uani 1 1 d . U . . .
H9A H 0.6139 1.0401 0.0594 0.103 Uiso 1 1 calc R U . . .
C10A C 0.6891(11) 1.0263(12) 0.2267(15) 0.066(5) Uani 1 1 d . U . . .
H10A H 0.7429 1.0215 0.2001 0.079 Uiso 1 1 calc R U . . .
O1A O 0.8466(6) 0.9054(5) 0.5084(8) 0.038(2) Uani 1 1 d . . . . .
O2A O 0.8689(6) 0.9574(5) 0.3341(8) 0.039(2) Uani 1 1 d . . . . .
O3A O 0.9723(6) 1.1192(5) 0.5472(7) 0.0323(18) Uani 1 1 d . . . . .
O4A O 0.8867(7) 1.0780(7) 0.6641(9) 0.054(3) Uani 1 1 d . . . . .
C1B C 1.0707(8) 0.6626(6) 0.5095(10) 0.027(2) Uani 1 1 d . . . . .
C2B C 1.1571(7) 0.6506(6) 0.4600(10) 0.028(2) Uani 1 1 d . U . . .
H2B H 1.1533 0.6021 0.4202 0.033 Uiso 1 1 calc R U . . .
C3B C 1.1619(8) 0.7087(7) 0.3617(12) 0.034(3) Uani 1 1 d . . . . .
H3B1 H 1.1729 0.7567 0.4004 0.041 Uiso 1 1 calc R U . . .
H3B2 H 1.2113 0.6974 0.3214 0.041 Uiso 1 1 calc R U . . .
C4B C 1.0801(7) 0.7117(6) 0.2704(11) 0.026(2) Uani 1 1 d . . . . .
C5B C 1.2345(9) 0.6485(8) 0.5671(12) 0.042(3) Uani 1 1 d . U . . .
C6B C 1.2528(13) 0.5853(12) 0.633(2) 0.082(6) Uani 1 1 d . U . . .
H6B H 1.2183 0.5437 0.6099 0.098 Uiso 1 1 calc R U . . .
C7B C 1.3217(17) 0.5807(18) 0.735(2) 0.120(10) Uani 1 1 d . U . . .
H7B H 1.3326 0.5370 0.7794 0.144 Uiso 1 1 calc R U . . .
C8B C 1.3709(16) 0.6398(17) 0.768(2) 0.106(8) Uani 1 1 d . U . . .
H8B H 1.4186 0.6368 0.8331 0.127 Uiso 1 1 calc R U . . .
C9B C 1.3530(18) 0.7053(17) 0.707(2) 0.120(10) Uani 1 1 d . U . . .
H9B H 1.3842 0.7477 0.7364 0.144 Uiso 1 1 calc R U . . .
C10B C 1.2876(14) 0.7082(12) 0.601(2) 0.082(6) Uani 1 1 d . U . . .
H10B H 1.2803 0.7508 0.5534 0.099 Uiso 1 1 calc R U . . .
O1B O 1.0393(6) 0.7707(4) 0.2318(7) 0.0285(17) Uani 1 1 d . . . . .
O2B O 1.0480(7) 0.6485(5) 0.2213(7) 0.040(2) Uani 1 1 d . . . . .
O3B O 1.0355(7) 0.7242(5) 0.4887(8) 0.040(2) Uani 1 1 d . . . . .
O4B O 1.0407(6) 0.6102(4) 0.5635(7) 0.0334(18) Uani 1 1 d . . . . .
C1C C 0.8391(8) 0.7364(6) 0.2951(10) 0.024(2) Uani 1 1 d . . . . .
C2C C 0.7519(8) 0.7208(8) 0.3397(11) 0.033(2) Uani 1 1 d . U . . .
H2C H 0.7452 0.7579 0.4015 0.039 Uiso 1 1 calc R U . . .
C3C C 0.7530(9) 0.6457(8) 0.3983(11) 0.039(3) Uani 1 1 d . . . . .
H3C1 H 0.7655 0.6090 0.3402 0.047 Uiso 1 1 calc R U . . .
H3C2 H 0.6944 0.6355 0.4153 0.047 Uiso 1 1 calc R U . . .
C4C C 0.8207(8) 0.6378(7) 0.5163(11) 0.034(3) Uani 1 1 d . . . . .
C5C C 0.6780(10) 0.7325(10) 0.2286(14) 0.047(3) Uani 1 1 d . U . . .
C6C C 0.6568(11) 0.6794(11) 0.1381(15) 0.063(4) Uani 1 1 d . U . . .
H6C H 0.6859 0.6342 0.1473 0.075 Uiso 1 1 calc R U . . .
C7C C 0.5923(14) 0.6926(15) 0.0329(19) 0.087(6) Uani 1 1 d . U . . .
H7C H 0.5792 0.6565 -0.0274 0.104 Uiso 1 1 calc R U . . .
C8C C 0.5495(18) 0.7576(14) 0.020(2) 0.093(7) Uani 1 1 d . U . . .
H8C H 0.5034 0.7647 -0.0469 0.112 Uiso 1 1 calc R U . . .
C9C C 0.5738(16) 0.8166(15) 0.107(2) 0.102(8) Uani 1 1 d . U . . .
H9C H 0.5477 0.8630 0.0946 0.123 Uiso 1 1 calc R U . . .
C10C C 0.6377(14) 0.8014(12) 0.2103(19) 0.077(5) Uani 1 1 d . U . . .
H10C H 0.6540 0.8382 0.2686 0.093 Uiso 1 1 calc R U . . .
O1C O 0.8817(5) 0.7959(4) 0.3338(7) 0.0267(16) Uani 1 1 d . . . . .
O2C O 0.8608(6) 0.6913(4) 0.2245(8) 0.0315(18) Uani 1 1 d . . . . .
O3C O 0.8675(5) 0.6943(4) 0.5603(7) 0.0289(17) Uani 1 1 d . . . . .
O4C O 0.8346(8) 0.5771(6) 0.5670(9) 0.056(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2A 2.362(9) . ?
Eu1 O4B 2.389(8) 4_575 ?
Eu1 O1B 2.424(8) . ?
Eu1 O1W 2.430(10) . ?
Eu1 O1C 2.473(8) . ?
Eu1 O4A 2.476(10) 3_776 ?
Eu1 O4C 2.481(10) 4_575 ?
Eu1 O3A 2.494(8) 3_776 ?
Eu1 O3C 2.609(8) 4_575 ?
Eu1 C4A 2.897(10) 3_776 ?
Eu1 C4C 2.930(12) 4_575 ?
Eu1 Gd1 3.9775(7) 4_575 ?
Gd1 O1A 2.294(8) . ?
Gd1 O3C 2.310(8) . ?
Gd1 O3B 2.321(8) . ?
Gd1 O2B 2.364(8) 4_576 ?
Gd1 O3A 2.368(8) 3_776 ?
Gd1 O2C 2.387(8) 4_576 ?
Gd1 O1C 2.489(8) . ?
Gd1 O1B 2.625(8) 4_576 ?
Gd1 C4B 2.897(12) 4_576 ?
Gd1 Eu1 3.9775(7) 4_576 ?
O1W H1W 0.876(11) . ?
O1W H2W 0.873(12) . ?
C1A O1A 1.248(14) . ?
C1A O2A 1.276(14) . ?
C1A C2A 1.509(15) . ?
C2A C5A 1.518(15) . ?
C2A C3A 1.520(15) . ?
C2A H2A 0.9800 . ?
C3A C4A 1.492(15) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A O4A 1.246(14) . ?
C4A O3A 1.266(13) . ?
C4A Eu1 2.897(10) 3_776 ?
C5A C6A 1.34(2) . ?
C5A C10A 1.39(2) . ?
C6A C7A 1.40(3) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.31(3) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.36(3) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.38(2) . ?
C9A H9A 0.9300 . ?
C10A H10A 0.9300 . ?
O3A Gd1 2.368(8) 3_776 ?
O3A Eu1 2.494(8) 3_776 ?
O4A Eu1 2.476(10) 3_776 ?
C1B O3B 1.242(14) . ?
C1B O4B 1.254(14) . ?
C1B C2B 1.541(16) . ?
C2B C5B 1.514(17) . ?
C2B C3B 1.527(17) . ?
C2B H2B 0.9800 . ?
C3B C4B 1.458(17) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B O1B 1.270(13) . ?
C4B O2B 1.323(14) . ?
C4B Gd1 2.897(11) 4_575 ?
C5B C6B 1.36(2) . ?
C5B C10B 1.36(2) . ?
C6B C7B 1.40(3) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.32(4) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.37(4) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.40(3) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
O1B Gd1 2.625(8) 4_575 ?
O2B Gd1 2.364(8) 4_575 ?
O4B Eu1 2.389(8) 4_576 ?
C1C O2C 1.220(14) . ?
C1C O1C 1.291(14) . ?
C1C C2C 1.535(16) . ?
C2C C3C 1.506(18) . ?
C2C C5C 1.525(18) . ?
C2C H2C 0.9800 . ?
C3C C4C 1.517(17) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C O4C 1.236(16) . ?
C4C O3C 1.292(14) . ?
C4C Eu1 2.930(12) 4_576 ?
C5C C6C 1.38(2) . ?
C5C C10C 1.39(3) . ?
C6C C7C 1.40(2) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.34(3) . ?
C7C H7C 0.9300 . ?
C8C C9C 1.44(4) . ?
C8C H8C 0.9300 . ?
C9C C10C 1.39(3) . ?
C9C H9C 0.9300 . ?
C10C H10C 0.9300 . ?
O2C Gd1 2.387(8) 4_575 ?
O3C Eu1 2.609(8) 4_576 ?
O4C Eu1 2.481(10) 4_576 ?

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
O2A Eu1 O4B 143.8(3) . 4_575 ?
O2A Eu1 O1B 143.3(3) . . ?
O4B Eu1 O1B 72.8(3) 4_575 . ?
O2A Eu1 O1W 74.6(4) . . ?
O4B Eu1 O1W 71.8(3) 4_575 . ?
O1B Eu1 O1W 137.1(3) . . ?
O2A Eu1 O1C 74.6(3) . . ?
O4B Eu1 O1C 137.6(3) 4_575 . ?
O1B Eu1 O1C 72.2(3) . . ?
O1W Eu1 O1C 149.2(3) . . ?
O2A Eu1 O4A 103.2(4) . 3_776 ?
O4B Eu1 O4A 78.4(3) 4_575 3_776 ?
O1B Eu1 O4A 78.6(4) . 3_776 ?
O1W Eu1 O4A 71.3(4) . 3_776 ?
O1C Eu1 O4A 116.7(3) . 3_776 ?
O2A Eu1 O4C 75.8(3) . 4_575 ?
O4B Eu1 O4C 82.8(4) 4_575 4_575 ?
O1B Eu1 O4C 123.3(3) . 4_575 ?
O1W Eu1 O4C 74.9(4) . 4_575 ?
O1C Eu1 O4C 97.1(4) . 4_575 ?
O4A Eu1 O4C 145.0(4) 3_776 4_575 ?
O2A Eu1 O3A 73.1(3) . 3_776 ?
O4B Eu1 O3A 126.8(3) 4_575 3_776 ?
O1B Eu1 O3A 80.9(3) . 3_776 ?
O1W Eu1 O3A 101.8(3) . 3_776 ?
O1C Eu1 O3A 69.4(3) . 3_776 ?
O4A Eu1 O3A 51.1(3) 3_776 3_776 ?
O4C Eu1 O3A 148.4(3) 4_575 3_776 ?
O2A Eu1 O3C 110.8(3) . 4_575 ?
O4B Eu1 O3C 75.2(3) 4_575 4_575 ?
O1B Eu1 O3C 73.4(3) . 4_575 ?
O1W Eu1 O3C 118.8(3) . 4_575 ?
O1C Eu1 O3C 72.5(3) . 4_575 ?
O4A Eu1 O3C 146.0(3) 3_776 4_575 ?
O4C Eu1 O3C 50.8(3) 4_575 4_575 ?
O3A Eu1 O3C 139.0(3) 3_776 4_575 ?
O2A Eu1 C4A 88.1(3) . 3_776 ?
O4B Eu1 C4A 102.5(3) 4_575 3_776 ?
O1B Eu1 C4A 78.7(3) . 3_776 ?
O1W Eu1 C4A 86.1(4) . 3_776 ?
O1C Eu1 C4A 93.4(3) . 3_776 ?
O4A Eu1 C4A 25.3(3) 3_776 3_776 ?
O4C Eu1 C4A 157.7(3) 4_575 3_776 ?
O3A Eu1 C4A 25.8(3) 3_776 3_776 ?
O3C Eu1 C4A 151.5(3) 4_575 3_776 ?
O2A Eu1 C4C 93.4(3) . 4_575 ?
O4B Eu1 C4C 77.3(3) 4_575 4_575 ?
O1B Eu1 C4C 99.0(3) . 4_575 ?
O1W Eu1 C4C 96.0(4) . 4_575 ?
O1C Eu1 C4C 85.2(3) . 4_575 ?
O4A Eu1 C4C 155.2(3) 3_776 4_575 ?
O4C Eu1 C4C 24.7(3) 4_575 4_575 ?
O3A Eu1 C4C 153.5(3) 3_776 4_575 ?
O3C Eu1 C4C 26.2(3) 4_575 4_575 ?
C4A Eu1 C4C 177.7(3) 3_776 4_575 ?
O2A Eu1 Gd1 134.6(2) . 4_575 ?
O4B Eu1 Gd1 69.86(19) 4_575 4_575 ?
O1B Eu1 Gd1 39.8(2) . 4_575 ?
O1W Eu1 Gd1 138.0(3) . 4_575 ?
O1C Eu1 Gd1 68.03(18) . 4_575 ?
O4A Eu1 Gd1 116.1(3) 3_776 4_575 ?
O4C Eu1 Gd1 83.9(2) 4_575 4_575 ?
O3A Eu1 Gd1 114.5(2) 3_776 4_575 ?
O3C Eu1 Gd1 33.59(17) 4_575 4_575 ?
C4A Eu1 Gd1 118.4(2) 3_776 4_575 ?
C4C Eu1 Gd1 59.3(2) 4_575 4_575 ?
O1A Gd1 O3C 114.5(3) . . ?
O1A Gd1 O3B 145.5(3) . . ?
O3C Gd1 O3B 77.0(3) . . ?
O1A Gd1 O2B 103.2(3) . 4_576 ?
O3C Gd1 O2B 124.4(3) . 4_576 ?
O3B Gd1 O2B 94.5(4) . 4_576 ?
O1A Gd1 O3A 79.6(3) . 3_776 ?
O3C Gd1 O3A 145.4(3) . 3_776 ?
O3B Gd1 O3A 75.3(3) . 3_776 ?
O2B Gd1 O3A 78.2(3) 4_576 3_776 ?
O1A Gd1 O2C 78.0(3) . 4_576 ?
O3C Gd1 O2C 72.4(3) . 4_576 ?
O3B Gd1 O2C 135.4(3) . 4_576 ?
O2B Gd1 O2C 77.6(3) 4_576 4_576 ?
O3A Gd1 O2C 142.0(3) 3_776 4_576 ?
O1A Gd1 O1C 74.3(3) . . ?
O3C Gd1 O1C 82.2(3) . . ?
O3B Gd1 O1C 75.4(3) . . ?
O2B Gd1 O1C 149.3(3) 4_576 . ?
O3A Gd1 O1C 71.2(3) 3_776 . ?
O2C Gd1 O1C 129.7(3) 4_576 . ?
O1A Gd1 O1B 147.3(3) . 4_576 ?
O3C Gd1 O1B 74.9(3) . 4_576 ?
O3B Gd1 O1B 65.6(3) . 4_576 ?
O2B Gd1 O1B 52.6(3) 4_576 4_576 ?
O3A Gd1 O1B 111.0(3) 3_776 4_576 ?
O2C Gd1 O1B 75.6(3) 4_576 4_576 ?
O1C Gd1 O1B 138.1(2) . 4_576 ?
O1A Gd1 C4B 128.1(3) . 4_576 ?
O3C Gd1 C4B 100.2(3) . 4_576 ?
O3B Gd1 C4B 77.1(3) . 4_576 ?
O2B Gd1 C4B 26.8(3) 4_576 4_576 ?
O3A Gd1 C4B 93.4(3) 3_776 4_576 ?
O2C Gd1 C4B 77.2(3) 4_576 4_576 ?
O1C Gd1 C4B 151.2(3) . 4_576 ?
O1B Gd1 C4B 26.0(3) 4_576 4_576 ?
O1A Gd1 Eu1 143.2(2) . 4_576 ?
O3C Gd1 Eu1 38.7(2) . 4_576 ?
O3B Gd1 Eu1 65.9(2) . 4_576 ?
O2B Gd1 Eu1 87.4(2) 4_576 4_576 ?
O3A Gd1 Eu1 137.2(2) 3_776 4_576 ?
O2C Gd1 Eu1 69.92(17) 4_576 4_576 ?
O1C Gd1 Eu1 113.33(18) . 4_576 ?
O1B Gd1 Eu1 36.28(17) 4_576 4_576 ?
C4B Gd1 Eu1 61.8(2) 4_576 4_576 ?
O1A Gd1 Eu1 69.4(2) . . ?
O3C Gd1 Eu1 117.04(19) . . ?
O3B Gd1 Eu1 76.5(2) . . ?
O2B Gd1 Eu1 113.7(2) 4_576 . ?
O3A Gd1 Eu1 35.62(19) 3_776 . ?
O2C Gd1 Eu1 147.00(18) 4_576 . ?
O1C Gd1 Eu1 36.09(18) . . ?
O1B Gd1 Eu1 136.58(17) 4_576 . ?
C4B Gd1 Eu1 127.2(2) 4_576 . ?
Eu1 Gd1 Eu1 138.271(16) 4_576 . ?
Eu1 O1W H1W 120(8) . . ?
Eu1 O1W H2W 118(4) . . ?
H1W O1W H2W 108(3) . . ?
O1A C1A O2A 124.6(11) . . ?
O1A C1A C2A 117.9(10) . . ?
O2A C1A C2A 117.5(10) . . ?
C1A C2A C5A 115.2(9) . . ?
C1A C2A C3A 109.9(10) . . ?
C5A C2A C3A 108.9(9) . . ?
C1A C2A H2A 107.5 . . ?
C5A C2A H2A 107.5 . . ?
C3A C2A H2A 107.5 . . ?
C4A C3A C2A 112.3(9) . . ?
C4A C3A H3A1 109.2 . . ?
C2A C3A H3A1 109.2 . . ?
C4A C3A H3A2 109.2 . . ?
C2A C3A H3A2 109.2 . . ?
H3A1 C3A H3A2 107.9 . . ?
O4A C4A O3A 117.1(10) . . ?
O4A C4A C3A 120.5(10) . . ?
O3A C4A C3A 122.0(10) . . ?
O4A C4A Eu1 58.1(6) . 3_776 ?
O3A C4A Eu1 59.0(5) . 3_776 ?
C3A C4A Eu1 174.9(8) . 3_776 ?
C6A C5A C10A 117.5(14) . . ?
C6A C5A C2A 120.6(13) . . ?
C10A C5A C2A 121.9(12) . . ?
C5A C6A C7A 121.0(19) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
C8A C7A C6A 121(2) . . ?
C8A C7A H7A 119.4 . . ?
C6A C7A H7A 119.4 . . ?
C7A C8A C9A 119(2) . . ?
C7A C8A H8A 120.3 . . ?
C9A C8A H8A 120.3 . . ?
C8A C9A C10A 120(2) . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A H9A 119.8 . . ?
C9A C10A C5A 120.4(17) . . ?
C9A C10A H10A 119.8 . . ?
C5A C10A H10A 119.8 . . ?
C1A O1A Gd1 138.3(8) . . ?
C1A O2A Eu1 141.0(8) . . ?
C4A O3A Gd1 150.2(7) . 3_776 ?
C4A O3A Eu1 95.2(6) . 3_776 ?
Gd1 O3A Eu1 110.8(3) 3_776 3_776 ?
C4A O4A Eu1 96.6(7) . 3_776 ?
O3B C1B O4B 125.8(11) . . ?
O3B C1B C2B 115.6(10) . . ?
O4B C1B C2B 118.6(10) . . ?
C5B C2B C3B 116.3(11) . . ?
C5B C2B C1B 108.7(9) . . ?
C3B C2B C1B 108.5(9) . . ?
C5B C2B H2B 107.7 . . ?
C3B C2B H2B 107.7 . . ?
C1B C2B H2B 107.7 . . ?
C4B C3B C2B 111.9(10) . . ?
C4B C3B H3B1 109.2 . . ?
C2B C3B H3B1 109.2 . . ?
C4B C3B H3B2 109.2 . . ?
C2B C3B H3B2 109.2 . . ?
H3B1 C3B H3B2 107.9 . . ?
O1B C4B O2B 117.9(10) . . ?
O1B C4B C3B 124.7(10) . . ?
O2B C4B C3B 117.3(9) . . ?
O1B C4B Gd1 65.0(6) . 4_575 ?
O2B C4B Gd1 53.5(5) . 4_575 ?
C3B C4B Gd1 166.6(8) . 4_575 ?
C6B C5B C10B 117.8(15) . . ?
C6B C5B C2B 119.8(14) . . ?
C10B C5B C2B 122.4(14) . . ?
C5B C6B C7B 122(2) . . ?
C5B C6B H6B 118.8 . . ?
C7B C6B H6B 118.8 . . ?
C8B C7B C6B 119(2) . . ?
C8B C7B H7B 120.7 . . ?
C6B C7B H7B 120.7 . . ?
C7B C8B C9B 121(2) . . ?
C7B C8B H8B 119.4 . . ?
C9B C8B H8B 119.4 . . ?
C8B C9B C10B 120(2) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B H9B 120.2 . . ?
C5B C10B C9B 120(2) . . ?
C5B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C4B O1B Eu1 161.1(7) . . ?
C4B O1B Gd1 89.0(7) . 4_575 ?
Eu1 O1B Gd1 103.9(3) . 4_575 ?
C4B O2B Gd1 99.7(6) . 4_575 ?
C1B O3B Gd1 142.4(8) . . ?
C1B O4B Eu1 129.7(7) . 4_576 ?
O2C C1C O1C 126.3(11) . . ?
O2C C1C C2C 116.1(10) . . ?
O1C C1C C2C 117.5(10) . . ?
C3C C2C C5C 114.9(11) . . ?
C3C C2C C1C 111.4(11) . . ?
C5C C2C C1C 105.8(10) . . ?
C3C C2C H2C 108.1 . . ?
C5C C2C H2C 108.1 . . ?
C1C C2C H2C 108.1 . . ?
C2C C3C C4C 114.2(10) . . ?
C2C C3C H3C1 108.7 . . ?
C4C C3C H3C1 108.7 . . ?
C2C C3C H3C2 108.7 . . ?
C4C C3C H3C2 108.7 . . ?
H3C1 C3C H3C2 107.6 . . ?
O4C C4C O3C 119.8(11) . . ?
O4C C4C C3C 120.7(11) . . ?
O3C C4C C3C 119.5(11) . . ?
O4C C4C Eu1 56.9(6) . 4_576 ?
O3C C4C Eu1 62.9(6) . 4_576 ?
C3C C4C Eu1 174.0(10) . 4_576 ?
C6C C5C C10C 118.7(15) . . ?
C6C C5C C2C 121.9(15) . . ?
C10C C5C C2C 119.0(16) . . ?
C5C C6C C7C 121.3(19) . . ?
C5C C6C H6C 119.4 . . ?
C7C C6C H6C 119.4 . . ?
C8C C7C C6C 120(2) . . ?
C8C C7C H7C 120.2 . . ?
C6C C7C H7C 120.2 . . ?
C7C C8C C9C 121(2) . . ?
C7C C8C H8C 119.5 . . ?
C9C C8C H8C 119.5 . . ?
C10C C9C C8C 117(2) . . ?
C10C C9C H9C 121.3 . . ?
C8C C9C H9C 121.3 . . ?
C9C C10C C5C 122(2) . . ?
C9C C10C H10C 119.2 . . ?
C5C C10C H10C 119.2 . . ?
C1C O1C Eu1 132.0(7) . . ?
C1C O1C Gd1 117.3(6) . . ?
Eu1 O1C Gd1 107.6(3) . . ?
C1C O2C Gd1 136.1(7) . 4_575 ?
C4C O3C Gd1 157.4(7) . . ?
C4C O3C Eu1 90.9(7) . 4_576 ?
Gd1 O3C Eu1 107.7(3) . 4_576 ?
C4C O4C Eu1 98.5(7) . 4_576 ?

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
O1A C1A C2A C5A -115.7(13) . . . . ?
O2A C1A C2A C5A 65.0(15) . . . . ?
O1A C1A C2A C3A 120.9(12) . . . . ?
O2A C1A C2A C3A -58.4(14) . . . . ?
C1A C2A C3A C4A -61.9(13) . . . . ?
C5A C2A C3A C4A 171.1(10) . . . . ?
C2A C3A C4A O4A -50.6(15) . . . . ?
C2A C3A C4A O3A 135.8(11) . . . . ?
C1A C2A C5A C6A 129.3(17) . . . . ?
C3A C2A C5A C6A -106.8(17) . . . . ?
C1A C2A C5A C10A -53.7(18) . . . . ?
C3A C2A C5A C10A 70.2(16) . . . . ?
C10A C5A C6A C7A -3(3) . . . . ?
C2A C5A C6A C7A 174(2) . . . . ?
C5A C6A C7A C8A 4(5) . . . . ?
C6A C7A C8A C9A -3(5) . . . . ?
C7A C8A C9A C10A 2(4) . . . . ?
C8A C9A C10A C5A -2(4) . . . . ?
C6A C5A C10A C9A 2(3) . . . . ?
C2A C5A C10A C9A -175.1(17) . . . . ?
O2A C1A O1A Gd1 9(2) . . . . ?
C2A C1A O1A Gd1 -170.0(8) . . . . ?
O1A C1A O2A Eu1 5(2) . . . . ?
C2A C1A O2A Eu1 -176.2(8) . . . . ?
O4A C4A O3A Gd1 -150.9(12) . . . 3_776 ?
C3A C4A O3A Gd1 23(2) . . . 3_776 ?
Eu1 C4A O3A Gd1 -151.3(16) 3_776 . . 3_776 ?
O4A C4A O3A Eu1 0.4(12) . . . 3_776 ?
C3A C4A O3A Eu1 174.1(9) . . . 3_776 ?
O3A C4A O4A Eu1 -0.4(12) . . . 3_776 ?
C3A C4A O4A Eu1 -174.2(9) . . . 3_776 ?
O3B C1B C2B C5B 109.1(12) . . . . ?
O4B C1B C2B C5B -72.8(13) . . . . ?
O3B C1B C2B C3B -18.3(14) . . . . ?
O4B C1B C2B C3B 159.8(10) . . . . ?
C5B C2B C3B C4B -173.5(10) . . . . ?
C1B C2B C3B C4B -50.6(13) . . . . ?
C2B C3B C4B O1B 133.2(11) . . . . ?
C2B C3B C4B O2B -49.3(14) . . . . ?
C2B C3B C4B Gd1 -94(3) . . . 4_575 ?
C3B C2B C5B C6B -156.4(16) . . . . ?
C1B C2B C5B C6B 80.9(17) . . . . ?
C3B C2B C5B C10B 24(2) . . . . ?
C1B C2B C5B C10B -99.1(18) . . . . ?
C10B C5B C6B C7B 2(3) . . . . ?
C2B C5B C6B C7B -178(2) . . . . ?
C5B C6B C7B C8B 0(5) . . . . ?
C6B C7B C8B C9B 3(5) . . . . ?
C7B C8B C9B C10B -7(5) . . . . ?
C6B C5B C10B C9B -6(3) . . . . ?
C2B C5B C10B C9B 174(2) . . . . ?
C8B C9B C10B C5B 8(5) . . . . ?
O2B C4B O1B Eu1 125(2) . . . . ?
C3B C4B O1B Eu1 -57(3) . . . . ?
Gd1 C4B O1B Eu1 134(2) 4_575 . . . ?
O2B C4B O1B Gd1 -8.3(10) . . . 4_575 ?
C3B C4B O1B Gd1 169.2(11) . . . 4_575 ?
O1B C4B O2B Gd1 9.3(11) . . . 4_575 ?
C3B C4B O2B Gd1 -168.4(9) . . . 4_575 ?
O4B C1B O3B Gd1 25(2) . . . . ?
C2B C1B O3B Gd1 -157.1(10) . . . . ?
O3B C1B O4B Eu1 -35.3(18) . . . 4_576 ?
C2B C1B O4B Eu1 146.8(8) . . . 4_576 ?
O2C C1C C2C C3C 55.7(13) . . . . ?
O1C C1C C2C C3C -125.3(11) . . . . ?
O2C C1C C2C C5C -69.9(14) . . . . ?
O1C C1C C2C C5C 109.1(13) . . . . ?
C5C C2C C3C C4C -173.8(12) . . . . ?
C1C C2C C3C C4C 65.8(14) . . . . ?
C2C C3C C4C O4C -172.8(13) . . . . ?
C2C C3C C4C O3C 3.5(18) . . . . ?
C3C C2C C5C C6C -44.0(19) . . . . ?
C1C C2C C5C C6C 79.4(17) . . . . ?
C3C C2C C5C C10C 143.6(16) . . . . ?
C1C C2C C5C C10C -93.0(17) . . . . ?
C10C C5C C6C C7C -4(3) . . . . ?
C2C C5C C6C C7C -176.1(17) . . . . ?
C5C C6C C7C C8C -1(3) . . . . ?
C6C C7C C8C C9C 5(4) . . . . ?
C7C C8C C9C C10C -5(4) . . . . ?
C8C C9C C10C C5C 1(4) . . . . ?
C6C C5C C10C C9C 3(3) . . . . ?
C2C C5C C10C C9C 176(2) . . . . ?
O2C C1C O1C Eu1 39.3(16) . . . . ?
C2C C1C O1C Eu1 -139.7(8) . . . . ?
O2C C1C O1C Gd1 -117.7(11) . . . . ?
C2C C1C O1C Gd1 63.4(11) . . . . ?
O1C C1C O2C Gd1 -30.3(18) . . . 4_575 ?
C2C C1C O2C Gd1 148.6(8) . . . 4_575 ?
O4C C4C O3C Gd1 148.9(16) . . . . ?
C3C C4C O3C Gd1 -27(3) . . . . ?
Eu1 C4C O3C Gd1 146(2) 4_576 . . . ?
O4C C4C O3C Eu1 2.5(13) . . . 4_576 ?
C3C C4C O3C Eu1 -173.8(11) . . . 4_576 ?
O3C C4C O4C Eu1 -2.6(14) . . . 4_576 ?
C3C C4C O4C Eu1 173.6(11) . . . 4_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W O2B 0.873(12) 1.93(2) 2.733(13) 153(6) 2_755
O1W H1W O4B 0.876(11) 2.37(2) 3.188(13) 156(6) 2_755
C3A H3A1 O2B 0.97 2.35 3.215(15) 147.7 2_755

_refine_diff_density_max         3.728
_refine_diff_density_min         -5.200
_refine_diff_density_rms         0.244

