# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 1426346'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H9 Gd O8'
_chemical_formula_weight         342.36

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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.2789(3)
_cell_length_b                   9.0295(6)
_cell_length_c                   14.8336(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.585(2)
_cell_angle_gamma                90.00
_cell_volume                     840.14(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7329
_cell_measurement_theta_min      3.470
_cell_measurement_theta_max      27.460

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    7.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6285
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         27.00
_reflns_number_total             1814
_reflns_number_gt                1691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1814
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.08381(3) 0.922407(19) 0.114807(11) 0.00831(11) Uani 1 1 d . . .
O1 O 0.4014(4) 0.7700(4) 0.1028(2) 0.0182(6) Uani 1 1 d . . .
O2 O 0.7050(5) 0.8913(4) 0.1363(2) 0.0225(7) Uani 1 1 d . . .
O3 O 0.9507(4) 0.6590(3) 0.10946(17) 0.0121(5) Uani 1 1 d . . .
H3O H 0.9669 0.6270 0.1632 0.015 Uiso 1 1 d R . .
O4 O 0.1486(5) 0.8481(3) 0.26930(18) 0.0174(6) Uani 1 1 d . . .
O5 O 0.0269(5) 0.6180(4) 0.28550(18) 0.0169(6) Uani 1 1 d . . .
O6 O 0.0539(4) 0.6270(3) 0.46379(18) 0.0138(6) Uani 1 1 d . . .
O1W O 0.3828(6) 1.0875(4) 0.1280(3) 0.0316(9) Uani 1 1 d . . .
H1WA H 0.3817 1.1791 0.1412 0.038 Uiso 1 1 d R . .
H1WB H 0.4943 1.0465 0.1511 0.038 Uiso 1 1 d R . .
C1 C 0.6001(6) 0.7778(5) 0.1101(2) 0.0149(9) Uani 1 1 d . . .
C2 C 0.7283(6) 0.6421(5) 0.0861(3) 0.0170(8) Uani 1 1 d . . .
H2A H 0.6730 0.5550 0.1182 0.020 Uiso 1 1 calc R . .
H2B H 0.7094 0.6233 0.0205 0.020 Uiso 1 1 calc R . .
C3 C 0.0977(6) 0.7400(4) 0.3174(2) 0.0113(7) Uani 1 1 d . . .
C4 C 0.1236(6) 0.7549(5) 0.4195(3) 0.0148(8) Uani 1 1 d . . .
H4A H 0.2755 0.7730 0.4367 0.018 Uiso 1 1 calc R . .
H4B H 0.0406 0.8414 0.4392 0.018 Uiso 1 1 calc R . .
O2W O 0.3672(7) 1.3896(5) 0.1672(3) 0.0476(12) Uani 1 1 d . . .
H2WA H 0.3493 1.4101 0.2223 0.057 Uiso 1 1 d R . .
H2WB H 0.2682 1.4287 0.1342 0.057 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.00919(15) 0.00840(15) 0.00710(15) 0.00009(6) -0.00222(9) 0.00029(5)
O1 0.0108(13) 0.0228(17) 0.0207(15) -0.0034(12) -0.0026(11) 0.0016(11)
O2 0.0136(14) 0.0146(15) 0.0391(18) -0.0050(14) -0.0019(13) -0.0002(12)
O3 0.0103(11) 0.0122(14) 0.0136(12) 0.0014(11) -0.0036(10) -0.0014(10)
O4 0.0317(16) 0.0110(15) 0.0091(12) 0.0023(11) -0.0029(12) -0.0024(11)
O5 0.0269(15) 0.0126(14) 0.0107(13) 0.0014(12) -0.0024(11) -0.0037(12)
O6 0.0225(15) 0.0112(14) 0.0076(12) 0.0017(11) -0.0027(11) -0.0047(11)
O1W 0.0142(16) 0.0147(18) 0.065(3) -0.0033(15) -0.0044(18) -0.0013(11)
C1 0.0145(19) 0.017(2) 0.0126(19) 0.0004(14) -0.0010(16) 0.0023(14)
C2 0.0136(18) 0.015(2) 0.0218(19) -0.0074(16) -0.0047(16) -0.0012(15)
C3 0.0118(17) 0.0106(19) 0.0112(16) 0.0013(14) -0.0034(14) 0.0016(14)
C4 0.021(2) 0.012(2) 0.0113(17) 0.0007(15) -0.0006(15) -0.0049(15)
O2W 0.061(3) 0.043(2) 0.041(2) -0.021(2) 0.025(2) -0.025(2)

_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 O6 2.283(3) 4_575 ?
Gd1 O6 2.330(3) 2 ?
Gd1 O1W 2.398(3) . ?
Gd1 O4 2.405(3) . ?
Gd1 O5 2.425(3) 2 ?
Gd1 O2 2.430(3) 1_455 ?
Gd1 O1 2.436(3) . ?
Gd1 O3 2.521(3) 1_455 ?
Gd1 Gd1 3.7880(4) 3_575 ?
O1 C1 1.250(4) . ?
O2 C1 1.270(5) . ?
O2 Gd1 2.430(3) 1_655 ?
O3 C2 1.432(4) . ?
O3 Gd1 2.521(3) 1_655 ?
O3 H3O 0.8500 . ?
O4 C3 1.259(5) . ?
O5 C3 1.271(5) . ?
O5 Gd1 2.425(3) 2_545 ?
O6 C4 1.409(5) . ?
O6 Gd1 2.283(3) 4_576 ?
O6 Gd1 2.330(3) 2_545 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
C1 C2 1.517(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O6 69.62(12) 4_575 2 ?
O6 Gd1 O1W 103.35(14) 4_575 . ?
O6 Gd1 O1W 79.61(12) 2 . ?
O6 Gd1 O4 152.03(11) 4_575 . ?
O6 Gd1 O4 137.82(10) 2 . ?
O1W Gd1 O4 89.86(14) . . ?
O6 Gd1 O5 136.65(10) 4_575 2 ?
O6 Gd1 O5 67.52(9) 2 2 ?
O1W Gd1 O5 75.07(12) . 2 ?
O4 Gd1 O5 70.31(10) . 2 ?
O6 Gd1 O2 93.93(11) 4_575 1_455 ?
O6 Gd1 O2 79.28(11) 2 1_455 ?
O1W Gd1 O2 145.92(12) . 1_455 ?
O4 Gd1 O2 88.11(11) . 1_455 ?
O5 Gd1 O2 72.25(11) 2 1_455 ?
O6 Gd1 O1 81.33(10) 4_575 . ?
O6 Gd1 O1 134.27(10) 2 . ?
O1W Gd1 O1 73.55(12) . . ?
O4 Gd1 O1 78.94(10) . . ?
O5 Gd1 O1 135.57(10) 2 . ?
O2 Gd1 O1 138.88(10) 1_455 . ?
O6 Gd1 O3 76.84(10) 4_575 1_455 ?
O6 Gd1 O3 128.11(10) 2 1_455 ?
O1W Gd1 O3 147.79(10) . 1_455 ?
O4 Gd1 O3 78.94(9) . 1_455 ?
O5 Gd1 O3 127.06(9) 2 1_455 ?
O2 Gd1 O3 64.54(10) 1_455 1_455 ?
O1 Gd1 O3 74.68(9) . 1_455 ?
O6 Gd1 Gd1 35.21(7) 4_575 3_575 ?
O6 Gd1 Gd1 34.41(7) 2 3_575 ?
O1W Gd1 Gd1 91.62(11) . 3_575 ?
O4 Gd1 Gd1 171.21(7) . 3_575 ?
O5 Gd1 Gd1 101.72(7) 2 3_575 ?
O2 Gd1 Gd1 85.81(9) 1_455 3_575 ?
O1 Gd1 Gd1 109.78(7) . 3_575 ?
O3 Gd1 Gd1 104.03(6) 1_455 3_575 ?
C1 O1 Gd1 141.2(3) . . ?
C1 O2 Gd1 123.4(3) . 1_655 ?
C2 O3 Gd1 115.3(2) . 1_655 ?
C2 O3 H3O 105.3 . . ?
Gd1 O3 H3O 105.4 1_655 . ?
C3 O4 Gd1 136.1(2) . . ?
C3 O5 Gd1 120.6(2) . 2_545 ?
C4 O6 Gd1 127.2(2) . 4_576 ?
C4 O6 Gd1 122.2(2) . 2_545 ?
Gd1 O6 Gd1 110.38(12) 4_576 2_545 ?
Gd1 O1W H1WA 127.5 . . ?
Gd1 O1W H1WB 112.9 . . ?
H1WA O1W H1WB 110.3 . . ?
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 118.2(4) . . ?
O2 C1 C2 116.8(3) . . ?
O3 C2 C1 112.3(3) . . ?
O3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O4 C3 O5 123.6(3) . . ?
O4 C3 C4 118.5(4) . . ?
O5 C3 C4 117.9(3) . . ?
O6 C4 C3 111.7(3) . . ?
O6 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
O6 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
H2WA O2W H2WB 109.8 . . ?

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
O3 H3O O5 0.85 1.84 2.659(4) 162.1 1_655
O1W H1WB O2 0.85 1.95 2.688(5) 145.0 .
O1W H1WA O2W 0.85 1.94 2.792(6) 177.2 .
O2W H2WA O2 0.85 2.15 2.970(6) 162.9 2_655

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.135
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.242
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1426347'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H9 Gd O9'
_chemical_formula_weight         382.38

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_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.1242(11)
_cell_length_b                   8.0394(13)
_cell_length_c                   8.4324(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.490(4)
_cell_angle_gamma                90.00
_cell_volume                     488.57(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3023
_cell_measurement_theta_min      7.44
_cell_measurement_theta_max      54.82

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_absorpt_coefficient_mu    6.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1316
_exptl_absorpt_correction_T_max  0.3423
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3218
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         27.41
_reflns_number_total             1863
_reflns_number_gt                1750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.6995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         1863
_refine_ls_number_parameters     145
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.096
_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 0.65843(4) 0.57316(11) 0.81637(4) 0.00952(15) Uani 1 1 d . . .
C6 C 0.2404(11) 0.553(2) 0.4508(11) 0.011(2) Uani 1 1 d U . .
H6A H 0.1551 0.4951 0.4862 0.013 Uiso 1 1 calc R . .
H6B H 0.1643 0.6097 0.3353 0.013 Uiso 1 1 calc R . .
O9 O 0.3467(10) 0.6787(10) 0.5868(10) 0.0145(16) Uani 1 1 d . . .
H9 H 0.3620 0.7625 0.5337 0.017 Uiso 1 1 d R . .
O4 O 0.9492(9) 0.7023(10) 1.0319(10) 0.0141(16) Uani 1 1 d . . .
O2 O 0.5928(10) 0.9057(10) 1.2056(9) 0.0156(16) Uani 1 1 d . . .
O7 O 0.5411(10) 0.4443(10) 0.5259(10) 0.0176(16) Uani 1 1 d . . .
O8 O 0.2870(11) 0.3173(11) 0.3171(11) 0.0191(18) Uani 1 1 d . . .
O3 O 0.7269(10) 0.5005(10) 1.1371(10) 0.0171(16) Uani 1 1 d . . .
H3 H 0.6374 0.4138 1.1304 0.021 Uiso 1 1 d R . .
O1 O 0.5551(10) 0.7730(10) 0.9601(9) 0.0156(16) Uani 1 1 d . . .
O5 O 1.2315(9) 0.7957(10) 1.1030(10) 0.0163(16) Uani 1 1 d . . .
O6 O 0.9353(10) 0.5131(10) 0.7633(10) 0.0177(17) Uani 1 1 d . . .
H6 H 0.9811 0.4002 0.8098 0.021 Uiso 1 1 d R . .
C2 C 0.7131(17) 0.6302(16) 1.2424(16) 0.024(3) Uani 1 1 d . . .
H2A H 0.8390 0.6625 1.3338 0.029 Uiso 1 1 calc R . .
H2B H 0.6434 0.5906 1.3052 0.029 Uiso 1 1 calc R . .
C3 C 1.0913(14) 0.7139(14) 1.0055(12) 0.014(2) Uani 1 1 d . . .
C5 C 0.3618(13) 0.4310(14) 0.4279(13) 0.014(2) Uani 1 1 d U . .
C4 C 1.0850(15) 0.6297(15) 0.8438(16) 0.022(3) Uani 1 1 d . . .
H4A H 1.0721 0.7153 0.7544 0.026 Uiso 1 1 calc R . .
H4B H 1.2038 0.5707 0.8787 0.026 Uiso 1 1 calc R . .
C1 C 0.6134(14) 0.7843(15) 1.1266(14) 0.016(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0095(2) 0.0083(3) 0.0109(2) 0.0000(3) 0.00480(15) 0.0000(3)
C6 0.012(3) 0.003(6) 0.015(3) -0.002(4) 0.004(3) 0.003(4)
O9 0.020(4) 0.006(4) 0.019(4) -0.002(3) 0.009(3) -0.002(3)
O4 0.012(3) 0.016(5) 0.018(3) -0.001(3) 0.009(3) -0.004(3)
O2 0.017(4) 0.017(5) 0.014(3) -0.004(3) 0.008(3) 0.001(3)
O7 0.019(4) 0.015(5) 0.018(4) -0.004(3) 0.007(3) 0.002(3)
O8 0.025(4) 0.018(5) 0.021(4) -0.009(3) 0.016(3) -0.009(3)
O3 0.022(4) 0.011(4) 0.020(4) 0.001(3) 0.011(3) 0.004(3)
O1 0.018(4) 0.018(5) 0.013(3) -0.002(3) 0.009(3) 0.002(3)
O5 0.013(3) 0.010(4) 0.022(4) -0.001(3) 0.004(3) 0.003(3)
O6 0.009(3) 0.015(5) 0.028(4) -0.009(3) 0.008(3) -0.006(3)
C2 0.031(7) 0.020(7) 0.021(6) 0.003(4) 0.012(5) 0.014(4)
C3 0.018(5) 0.010(6) 0.007(4) 0.003(4) -0.001(4) -0.004(4)
C5 0.005(4) 0.011(5) 0.016(4) 0.003(4) -0.003(3) -0.002(3)
C4 0.021(6) 0.023(7) 0.032(6) -0.011(4) 0.020(5) -0.006(4)
C1 0.018(5) 0.014(6) 0.019(5) -0.003(4) 0.011(4) -0.012(4)

_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 O2 2.380(7) 2_647 ?
Gd1 O5 2.383(8) 2_747 ?
Gd1 O1 2.386(7) . ?
Gd1 O8 2.403(8) 2_656 ?
Gd1 O7 2.414(7) . ?
Gd1 O4 2.449(7) . ?
Gd1 O9 2.521(8) . ?
Gd1 O6 2.534(7) . ?
Gd1 O3 2.564(8) . ?
C6 C5 1.467(16) . ?
C6 O9 1.471(15) . ?
O4 C3 1.276(12) . ?
O2 C1 1.236(13) . ?
O2 Gd1 2.380(7) 2_657 ?
O7 C5 1.306(12) . ?
O8 C5 1.247(14) . ?
O8 Gd1 2.403(8) 2_646 ?
O3 C2 1.407(14) . ?
O1 C1 1.261(12) . ?
O5 C3 1.241(12) . ?
O5 Gd1 2.383(8) 2_757 ?
O6 C4 1.434(13) . ?
C2 C1 1.554(17) . ?
C3 C4 1.502(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O5 71.8(2) 2_647 2_747 ?
O2 Gd1 O1 86.0(3) 2_647 . ?
O5 Gd1 O1 131.2(3) 2_747 . ?
O2 Gd1 O8 139.7(3) 2_647 2_656 ?
O5 Gd1 O8 140.6(2) 2_747 2_656 ?
O1 Gd1 O8 82.7(3) . 2_656 ?
O2 Gd1 O7 75.9(3) 2_647 . ?
O5 Gd1 O7 78.9(3) 2_747 . ?
O1 Gd1 O7 137.5(3) . . ?
O8 Gd1 O7 87.0(3) 2_656 . ?
O2 Gd1 O4 142.8(2) 2_647 . ?
O5 Gd1 O4 94.5(3) 2_747 . ?
O1 Gd1 O4 77.5(2) . . ?
O8 Gd1 O4 71.2(3) 2_656 . ?
O7 Gd1 O4 136.8(2) . . ?
O2 Gd1 O9 67.0(2) 2_647 . ?
O5 Gd1 O9 130.2(2) 2_747 . ?
O1 Gd1 O9 72.5(2) . . ?
O8 Gd1 O9 72.7(3) 2_656 . ?
O7 Gd1 O9 65.1(2) . . ?
O4 Gd1 O9 135.3(3) . . ?
O2 Gd1 O6 132.7(3) 2_647 . ?
O5 Gd1 O6 68.0(2) 2_747 . ?
O1 Gd1 O6 140.1(2) . . ?
O8 Gd1 O6 72.7(2) 2_656 . ?
O7 Gd1 O6 72.9(2) . . ?
O4 Gd1 O6 65.2(2) . . ?
O9 Gd1 O6 126.0(2) . . ?
O2 Gd1 O3 73.4(2) 2_647 . ?
O5 Gd1 O3 67.4(3) 2_747 . ?
O1 Gd1 O3 64.8(2) . . ?
O8 Gd1 O3 133.1(3) 2_656 . ?
O7 Gd1 O3 139.8(3) . . ?
O4 Gd1 O3 69.4(2) . . ?
O9 Gd1 O3 122.6(2) . . ?
O6 Gd1 O3 111.4(2) . . ?
C5 C6 O9 111.9(7) . . ?
C6 O9 Gd1 112.9(6) . . ?
C3 O4 Gd1 122.9(6) . . ?
C1 O2 Gd1 136.8(7) . 2_657 ?
C5 O7 Gd1 118.7(7) . . ?
C5 O8 Gd1 145.0(7) . 2_646 ?
C2 O3 Gd1 117.1(7) . . ?
C1 O1 Gd1 125.1(7) . . ?
C3 O5 Gd1 142.5(7) . 2_757 ?
C4 O6 Gd1 114.8(6) . . ?
O3 C2 C1 111.4(9) . . ?
O5 C3 O4 123.4(10) . . ?
O5 C3 C4 118.4(9) . . ?
O4 C3 C4 118.1(9) . . ?
O8 C5 O7 123.3(10) . . ?
O8 C5 C6 117.7(9) . . ?
O7 C5 C6 118.9(10) . . ?
O6 C4 C3 113.0(8) . . ?
O2 C1 O1 125.6(11) . . ?
O2 C1 C2 116.9(9) . . ?
O1 C1 C2 117.5(10) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.115
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.260
