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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499628'
_audit_update_record             
;
2016-08-18 deposited with the CCDC.
2016-12-05 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 H6 Gd O8'
_chemical_formula_weight         339.34

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4211(19)
_cell_length_b                   7.835(2)
_cell_length_c                   8.560(2)
_cell_angle_alpha                111.251(4)
_cell_angle_beta                 98.870(4)
_cell_angle_gamma                114.089(4)
_cell_volume                     395.88(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    14391
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.7

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316
_exptl_absorpt_coefficient_mu    8.391
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2597
_exptl_absorpt_correction_T_max  0.3135
_exptl_absorpt_correction_RT     1.28
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      301(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  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3702
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1361
_reflns_number_gt                1339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0212P)²+1.4657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1361
_refine_ls_number_parameters     130
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.161
_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
O5 O 0.6406(5) 0.4032(6) 0.5887(5) 0.0181(8) Uani 1 1 d . . .
Gd1 Gd 0.66473(3) 0.85260(3) 0.38476(3) 0.01194(11) Uani 1 1 d . . .
O1 O 0.3891(5) 0.9585(6) 0.3486(5) 0.0164(8) Uani 1 1 d . . .
O6 O 0.7583(5) 0.6967(5) 0.5596(5) 0.0171(8) Uani 1 1 d . . .
O3 O -0.2144(6) 0.8265(6) 0.1053(5) 0.0224(8) Uani 1 1 d . . .
O1W O 0.5659(6) 0.4820(6) 0.1886(5) 0.0226(9) Uani 1 1 d D . .
O2W O 0.8145(6) 1.1904(6) 0.3792(6) 0.0212(8) Uani 1 1 d D . .
O4 O -0.0040(5) 0.8745(6) 0.3458(5) 0.0184(8) Uani 1 1 d . . .
C2 C 0.1009(9) 0.8280(10) 0.0863(8) 0.0211(12) Uani 1 1 d . . .
H2A H 0.1525 0.9457 0.0596 0.025 Uiso 1 1 calc R . .
H2B H 0.0218 0.6985 -0.0272 0.025 Uiso 1 1 calc R . .
O2 O 0.3461(6) 0.7035(7) 0.1043(5) 0.0247(9) Uani 1 1 d . . .
C4 C 0.6167(7) 0.5292(8) 0.5432(7) 0.0141(10) Uani 1 1 d . . .
C3 C 0.2879(8) 0.8279(8) 0.1832(7) 0.0168(11) Uani 1 1 d . . .
C1 C -0.0473(8) 0.8443(8) 0.1839(7) 0.0156(10) Uani 1 1 d . . .
H2WA H 0.799(10) 1.283(7) 0.455(6) 0.019 Uiso 1 1 d D . .
H2WB H 0.947(2) 1.259(8) 0.404(8) 0.019 Uiso 1 1 d D . .
H1WB H 0.445(5) 0.389(7) 0.108(6) 0.019 Uiso 1 1 d D . .
H1WA H 0.641(8) 0.442(9) 0.136(7) 0.019 Uiso 1 1 d 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
O5 0.0153(17) 0.0180(19) 0.025(2) 0.0123(17) 0.0077(15) 0.0092(15)
Gd1 0.00956(16) 0.01125(16) 0.01405(17) 0.00536(12) 0.00425(11) 0.00494(12)
O1 0.0136(17) 0.0179(18) 0.0119(19) 0.0022(15) 0.0017(14) 0.0081(15)
O6 0.0122(17) 0.0146(18) 0.021(2) 0.0098(16) 0.0038(15) 0.0032(15)
O3 0.0107(17) 0.026(2) 0.024(2) 0.0085(17) 0.0025(15) 0.0085(16)
O1W 0.019(2) 0.021(2) 0.018(2) 0.0011(17) 0.0034(16) 0.0097(17)
O2W 0.0180(19) 0.019(2) 0.030(2) 0.0130(18) 0.0113(17) 0.0097(16)
O4 0.0124(17) 0.0185(19) 0.018(2) 0.0059(16) 0.0057(15) 0.0050(15)
C2 0.020(3) 0.031(3) 0.014(3) 0.010(3) 0.005(2) 0.015(3)
O2 0.024(2) 0.030(2) 0.022(2) 0.0072(18) 0.0080(17) 0.0191(18)
C4 0.016(3) 0.013(2) 0.013(3) 0.004(2) 0.006(2) 0.009(2)
C3 0.015(2) 0.020(3) 0.020(3) 0.011(2) 0.010(2) 0.010(2)
C1 0.016(2) 0.008(2) 0.017(3) 0.003(2) 0.002(2) 0.004(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
O5 C4 1.249(6) . ?
O5 Gd1 2.446(4) 2_666 ?
Gd1 O1 2.424(4) 2_676 ?
Gd1 O6 2.431(3) . ?
Gd1 O2W 2.439(4) . ?
Gd1 O5 2.446(4) 2_666 ?
Gd1 O1W 2.477(4) . ?
Gd1 O4 2.477(4) 1_655 ?
Gd1 O1 2.519(3) . ?
Gd1 O4 2.544(4) 2_676 ?
Gd1 O2 2.585(4) . ?
Gd1 O3 2.650(4) 1_655 ?
Gd1 C1 2.948(5) 1_655 ?
O1 C3 1.269(6) . ?
O1 Gd1 2.424(4) 2_676 ?
O6 C4 1.241(6) . ?
O3 C1 1.243(6) . ?
O3 Gd1 2.650(4) 1_455 ?
O1W H1WB 0.851(10) . ?
O1W H1WA 0.851(10) . ?
O2W H2WA 0.848(10) . ?
O2W H2WB 0.849(11) . ?
O4 C1 1.282(7) . ?
O4 Gd1 2.477(4) 1_455 ?
O4 Gd1 2.544(4) 2_676 ?
C2 C1 1.498(8) . ?
C2 C3 1.503(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O2 C3 1.244(7) . ?
C4 C4 1.572(9) 2_666 ?
C1 Gd1 2.948(5) 1_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O5 Gd1 117.1(3) . 2_666 ?
O1 Gd1 O6 82.51(12) 2_676 . ?
O1 Gd1 O2W 84.50(13) 2_676 . ?
O6 Gd1 O2W 138.42(13) . . ?
O1 Gd1 O5 71.85(13) 2_676 2_666 ?
O6 Gd1 O5 66.84(12) . 2_666 ?
O2W Gd1 O5 143.32(13) . 2_666 ?
O1 Gd1 O1W 137.26(13) 2_676 . ?
O6 Gd1 O1W 68.95(13) . . ?
O2W Gd1 O1W 137.70(14) . . ?
O5 Gd1 O1W 67.97(13) 2_666 . ?
O1 Gd1 O4 129.21(12) 2_676 1_655 ?
O6 Gd1 O4 76.52(12) . 1_655 ?
O2W Gd1 O4 81.75(12) . 1_655 ?
O5 Gd1 O4 134.93(12) 2_666 1_655 ?
O1W Gd1 O4 75.11(13) . 1_655 ?
O1 Gd1 O1 61.75(14) 2_676 . ?
O6 Gd1 O1 133.74(12) . . ?
O2W Gd1 O1 69.82(12) . . ?
O5 Gd1 O1 74.32(12) 2_666 . ?
O1W Gd1 O1 118.23(12) . . ?
O4 Gd1 O1 148.89(12) 1_655 . ?
O1 Gd1 O4 66.06(12) 2_676 2_676 ?
O6 Gd1 O4 68.47(12) . 2_676 ?
O2W Gd1 O4 70.14(13) . 2_676 ?
O5 Gd1 O4 121.08(12) 2_666 2_676 ?
O1W Gd1 O4 125.54(12) . 2_676 ?
O4 Gd1 O4 63.26(14) 1_655 2_676 ?
O1 Gd1 O4 115.54(12) . 2_676 ?
O1 Gd1 O2 109.46(12) 2_676 . ?
O6 Gd1 O2 132.96(13) . . ?
O2W Gd1 O2 88.59(14) . . ?
O5 Gd1 O2 74.07(13) 2_666 . ?
O1W Gd1 O2 72.90(13) . . ?
O4 Gd1 O2 118.75(12) 1_655 . ?
O1 Gd1 O2 50.32(12) . . ?
O4 Gd1 O2 158.41(13) 2_676 . ?
O1 Gd1 O3 152.66(12) 2_676 1_655 ?
O6 Gd1 O3 118.77(12) . 1_655 ?
O2W Gd1 O3 68.20(13) . 1_655 ?
O5 Gd1 O3 130.48(12) 2_666 1_655 ?
O1W Gd1 O3 69.74(13) . 1_655 ?
O4 Gd1 O3 50.38(12) 1_655 1_655 ?
O1 Gd1 O3 105.22(11) . 1_655 ?
O4 Gd1 O3 104.03(12) 2_676 1_655 ?
O2 Gd1 O3 69.84(12) . 1_655 ?
O1 Gd1 C1 147.96(13) 2_676 1_655 ?
O6 Gd1 C1 97.70(13) . 1_655 ?
O2W Gd1 C1 74.15(13) . 1_655 ?
O5 Gd1 C1 137.69(13) 2_666 1_655 ?
O1W Gd1 C1 69.72(13) . 1_655 ?
O4 Gd1 C1 25.48(13) 1_655 1_655 ?
O1 Gd1 C1 128.29(13) . 1_655 ?
O4 Gd1 C1 84.09(13) 2_676 1_655 ?
O2 Gd1 C1 93.87(13) . 1_655 ?
O3 Gd1 C1 24.92(13) 1_655 1_655 ?
C3 O1 Gd1 140.6(3) . 2_676 ?
C3 O1 Gd1 96.3(3) . . ?
Gd1 O1 Gd1 118.25(14) 2_676 . ?
C4 O6 Gd1 118.0(3) . . ?
C1 O3 Gd1 91.1(3) . 1_455 ?
Gd1 O1W H1WB 123(4) . . ?
Gd1 O1W H1WA 126(4) . . ?
H1WB O1W H1WA 99(6) . . ?
Gd1 O2W H2WA 114(4) . . ?
Gd1 O2W H2WB 118(4) . . ?
H2WA O2W H2WB 100(6) . . ?
C1 O4 Gd1 98.3(3) . 1_455 ?
C1 O4 Gd1 129.3(3) . 2_676 ?
Gd1 O4 Gd1 116.74(14) 1_455 2_676 ?
C1 C2 C3 115.9(5) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C3 O2 Gd1 93.9(3) . . ?
O6 C4 O5 126.8(5) . . ?
O6 C4 C4 116.4(5) . 2_666 ?
O5 C4 C4 116.7(5) . 2_666 ?
O2 C3 O1 119.5(5) . . ?
O2 C3 C2 121.4(5) . . ?
O1 C3 C2 119.2(5) . . ?
O3 C1 O4 120.1(5) . . ?
O3 C1 C2 119.1(5) . . ?
O4 C1 C2 120.7(4) . . ?
O3 C1 Gd1 64.0(3) . 1_455 ?
O4 C1 Gd1 56.2(3) . 1_455 ?
C2 C1 Gd1 175.5(4) . 1_455 ?

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
O1 Gd1 O1 C3 -160.5(4) 2_676 . . . ?
O6 Gd1 O1 C3 -116.4(3) . . . . ?
O2W Gd1 O1 C3 104.9(3) . . . . ?
O5 Gd1 O1 C3 -83.0(3) 2_666 . . . ?
O1W Gd1 O1 C3 -29.3(3) . . . . ?
O4 Gd1 O1 C3 79.6(4) 1_655 . . . ?
O4 Gd1 O1 C3 159.6(3) 2_676 . . . ?
O2 Gd1 O1 C3 -0.9(3) . . . . ?
O3 Gd1 O1 C3 45.5(3) 1_655 . . . ?
C1 Gd1 O1 C3 56.2(3) 1_655 . . . ?
O1 Gd1 O1 Gd1 0.0 2_676 . . 2_676 ?
O6 Gd1 O1 Gd1 44.0(2) . . . 2_676 ?
O2W Gd1 O1 Gd1 -94.68(18) . . . 2_676 ?
O5 Gd1 O1 Gd1 77.50(17) 2_666 . . 2_676 ?
O1W Gd1 O1 Gd1 131.13(16) . . . 2_676 ?
O4 Gd1 O1 Gd1 -119.9(2) 1_655 . . 2_676 ?
O4 Gd1 O1 Gd1 -39.9(2) 2_676 . . 2_676 ?
O2 Gd1 O1 Gd1 159.6(2) . . . 2_676 ?
O3 Gd1 O1 Gd1 -154.01(15) 1_655 . . 2_676 ?
C1 Gd1 O1 Gd1 -143.31(16) 1_655 . . 2_676 ?
O1 Gd1 O6 C4 91.8(4) 2_676 . . . ?
O2W Gd1 O6 C4 164.8(3) . . . . ?
O5 Gd1 O6 C4 18.4(3) 2_666 . . . ?
O1W Gd1 O6 C4 -55.8(4) . . . . ?
O4 Gd1 O6 C4 -134.7(4) 1_655 . . . ?
O1 Gd1 O6 C4 53.7(4) . . . . ?
O4 Gd1 O6 C4 159.0(4) 2_676 . . . ?
O2 Gd1 O6 C4 -17.8(4) . . . . ?
O3 Gd1 O6 C4 -106.4(4) 1_655 . . . ?
C1 Gd1 O6 C4 -120.5(4) 1_655 . . . ?
O1 Gd1 O2 C3 19.9(4) 2_676 . . . ?
O6 Gd1 O2 C3 117.9(3) . . . . ?
O2W Gd1 O2 C3 -63.8(3) . . . . ?
O5 Gd1 O2 C3 83.5(3) 2_666 . . . ?
O1W Gd1 O2 C3 154.8(4) . . . . ?
O4 Gd1 O2 C3 -143.6(3) 1_655 . . . ?
O1 Gd1 O2 C3 0.9(3) . . . . ?
O4 Gd1 O2 C3 -54.1(5) 2_676 . . . ?
O3 Gd1 O2 C3 -131.0(4) 1_655 . . . ?
C1 Gd1 O2 C3 -137.8(3) 1_655 . . . ?
Gd1 O6 C4 O5 163.0(4) . . . . ?
Gd1 O6 C4 C4 -17.3(7) . . . 2_666 ?
Gd1 O5 C4 O6 163.0(4) 2_666 . . . ?
Gd1 O5 C4 C4 -16.7(7) 2_666 . . 2_666 ?
Gd1 O2 C3 O1 -1.5(5) . . . . ?
Gd1 O2 C3 C2 178.0(5) . . . . ?
Gd1 O1 C3 O2 -150.8(4) 2_676 . . . ?
Gd1 O1 C3 O2 1.6(5) . . . . ?
Gd1 O1 C3 C2 29.7(8) 2_676 . . . ?
Gd1 O1 C3 C2 -178.0(4) . . . . ?
C1 C2 C3 O2 136.8(5) . . . . ?
C1 C2 C3 O1 -43.7(7) . . . . ?
Gd1 O3 C1 O4 -3.2(5) 1_455 . . . ?
Gd1 O3 C1 C2 176.2(4) 1_455 . . . ?
Gd1 O4 C1 O3 3.5(5) 1_455 . . . ?
Gd1 O4 C1 O3 -131.5(4) 2_676 . . . ?
Gd1 O4 C1 C2 -176.0(4) 1_455 . . . ?
Gd1 O4 C1 C2 49.1(6) 2_676 . . . ?
Gd1 O4 C1 Gd1 -134.9(4) 2_676 . . 1_455 ?
C3 C2 C1 O3 -173.7(5) . . . . ?
C3 C2 C1 O4 5.7(7) . . . . ?
C3 C2 C1 Gd1 -42(5) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.193
####################################################################### 
# 
# 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 1517613'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-05 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 H4 Gd O7'
_chemical_formula_weight         321.32

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.831(4)
_cell_length_b                   7.534(5)
_cell_length_c                   7.812(5)
_cell_angle_alpha                98.063(11)
_cell_angle_beta                 113.748(10)
_cell_angle_gamma                110.792(11)
_cell_volume                     324.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1867
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      27.464

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_exptl_absorpt_coefficient_mu    10.212
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1622
_exptl_absorpt_correction_T_max  0.2122
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1562
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             967
_reflns_number_gt                903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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+26.2672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         967
_refine_ls_number_parameters     117
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.159
_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
O3 O 0.146(2) 0.9636(18) 0.4606(19) 0.020(3) Uani 1 1 d . . .
O4 O 0.271(3) 1.127(2) 0.287(3) 0.039(4) Uani 1 1 d . . .
C3 C 0.227(3) 0.978(3) 0.332(3) 0.026(5) Uani 1 1 d . . .
O6 O 0.664(3) 0.751(2) 1.147(2) 0.027(3) Uani 1 1 d . . .
C2 C 0.225(4) 0.792(3) 0.227(3) 0.024(4) Uani 1 1 d . . .
H2A H 0.0792 0.7248 0.0995 0.029 Uiso 1 1 calc R . .
H2B H 0.3591 0.8352 0.2016 0.029 Uiso 1 1 calc R . .
Gd1 Gd 0.18211(18) 0.31110(14) 0.52972(15) 0.0219(4) Uani 1 1 d . . .
O2 O 0.102(3) 0.584(2) 0.410(2) 0.027(3) Uani 1 1 d . . .
O5 O 0.397(3) 0.609(2) 0.8259(19) 0.026(3) Uani 1 1 d . . .
O1 O 0.380(3) 0.565(2) 0.341(2) 0.033(4) Uani 1 1 d . . .
O1W O -0.167(3) 0.157(2) 0.201(2) 0.029(3) Uani 1 1 d D . .
C4 C 0.511(3) 0.601(3) 0.991(3) 0.019(4) Uani 1 1 d . . .
C1 C 0.238(4) 0.640(3) 0.332(3) 0.025(4) Uani 1 1 d . . .
H1WA H -0.31(3) 0.15(6) 0.14(5) 0.09(13) Uiso 1 1 d D . .
H1WB H -0.26(6) 0.034(18) 0.13(5) 0.11(14) Uiso 1 1 d 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
O3 0.022(7) 0.015(6) 0.025(7) 0.014(6) 0.011(6) 0.009(6)
O4 0.062(11) 0.017(7) 0.054(11) 0.021(7) 0.036(9) 0.023(8)
C3 0.017(10) 0.030(11) 0.030(11) 0.010(9) 0.005(9) 0.020(9)
O6 0.032(8) 0.016(7) 0.040(9) 0.017(7) 0.018(7) 0.014(6)
C2 0.027(11) 0.008(9) 0.039(12) 0.010(8) 0.021(10) 0.003(8)
Gd1 0.0262(6) 0.0150(5) 0.0236(6) 0.0100(4) 0.0084(4) 0.0112(4)
O2 0.033(8) 0.017(7) 0.044(9) 0.022(6) 0.022(7) 0.016(6)
O5 0.030(8) 0.021(7) 0.019(7) 0.005(6) 0.005(6) 0.013(6)
O1 0.054(10) 0.032(8) 0.035(9) 0.023(7) 0.024(8) 0.034(8)
O1W 0.038(9) 0.018(8) 0.025(8) 0.010(6) 0.006(7) 0.016(7)
C4 0.011(9) 0.019(10) 0.009(9) -0.004(7) 0.000(7) 0.000(8)
C1 0.034(12) 0.019(10) 0.039(12) 0.019(9) 0.026(10) 0.017(9)

_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
O3 C3 1.33(3) . ?
O3 Gd1 2.489(12) 2_566 ?
O3 Gd1 2.499(12) 1_565 ?
O4 C3 1.20(3) . ?
O4 Gd1 2.583(16) 1_565 ?
C3 C2 1.51(3) . ?
C3 Gd1 2.93(2) 1_565 ?
O6 C4 1.27(2) . ?
O6 Gd1 2.500(14) 2_667 ?
C2 C1 1.51(3) . ?
Gd1 O1W 2.426(15) . ?
Gd1 O5 2.451(13) . ?
Gd1 O1 2.484(16) 2_666 ?
Gd1 O3 2.489(13) 2_566 ?
Gd1 O3 2.499(12) 1_545 ?
Gd1 O6 2.500(14) 2_667 ?
Gd1 O2 2.514(14) 2_566 ?
Gd1 O2 2.517(12) . ?
Gd1 O4 2.583(16) 1_545 ?
Gd1 O1 2.867(15) . ?
Gd1 C3 2.93(2) 1_545 ?
O2 C1 1.29(2) . ?
O2 Gd1 2.514(14) 2_566 ?
O5 C4 1.23(2) . ?
O1 C1 1.27(2) . ?
O1 Gd1 2.484(16) 2_666 ?
C4 C4 1.50(4) 2_667 ?

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
C3 O3 Gd1 133.2(12) . 2_566 ?
C3 O3 Gd1 95.2(11) . 1_565 ?
Gd1 O3 Gd1 119.5(5) 2_566 1_565 ?
C3 O4 Gd1 94.6(14) . 1_565 ?
O4 C3 O3 119.3(18) . . ?
O4 C3 C2 123(2) . . ?
O3 C3 C2 117.6(18) . . ?
O4 C3 Gd1 61.4(12) . 1_565 ?
O3 C3 Gd1 58.0(9) . 1_565 ?
C2 C3 Gd1 174.2(14) . 1_565 ?
C4 O6 Gd1 118.3(12) . 2_667 ?
C1 C2 C3 116.8(18) . . ?
O1W Gd1 O5 140.9(5) . . ?
O1W Gd1 O1 134.6(5) . 2_666 ?
O5 Gd1 O1 71.3(5) . 2_666 ?
O1W Gd1 O3 71.6(5) . 2_566 ?
O5 Gd1 O3 111.1(5) . 2_566 ?
O1 Gd1 O3 136.9(4) 2_666 2_566 ?
O1W Gd1 O3 81.5(4) . 1_545 ?
O5 Gd1 O3 135.3(4) . 1_545 ?
O1 Gd1 O3 87.0(4) 2_666 1_545 ?
O3 Gd1 O3 60.5(5) 2_566 1_545 ?
O1W Gd1 O6 140.1(5) . 2_667 ?
O5 Gd1 O6 64.5(4) . 2_667 ?
O1 Gd1 O6 74.3(5) 2_666 2_667 ?
O3 Gd1 O6 69.4(4) 2_566 2_667 ?
O3 Gd1 O6 72.2(4) 1_545 2_667 ?
O1W Gd1 O2 78.9(5) . 2_566 ?
O5 Gd1 O2 68.4(5) . 2_566 ?
O1 Gd1 O2 139.4(5) 2_666 2_566 ?
O3 Gd1 O2 65.8(4) 2_566 2_566 ?
O3 Gd1 O2 126.2(4) 1_545 2_566 ?
O6 Gd1 O2 92.8(5) 2_667 2_566 ?
O1W Gd1 O2 71.4(5) . . ?
O5 Gd1 O2 74.0(5) . . ?
O1 Gd1 O2 103.8(5) 2_666 . ?
O3 Gd1 O2 118.5(4) 2_566 . ?
O3 Gd1 O2 150.5(5) 1_545 . ?
O6 Gd1 O2 136.9(5) 2_667 . ?
O2 Gd1 O2 60.1(5) 2_566 . ?
O1W Gd1 O4 70.4(6) . 1_545 ?
O5 Gd1 O4 138.8(5) . 1_545 ?
O1 Gd1 O4 68.4(5) 2_666 1_545 ?
O3 Gd1 O4 104.0(5) 2_566 1_545 ?
O3 Gd1 O4 50.8(4) 1_545 1_545 ?
O6 Gd1 O4 111.3(5) 2_667 1_545 ?
O2 Gd1 O4 149.2(5) 2_566 1_545 ?
O2 Gd1 O4 107.4(5) . 1_545 ?
O1W Gd1 O1 82.2(5) . . ?
O5 Gd1 O1 88.1(5) . . ?
O1 Gd1 O1 65.1(5) 2_666 . ?
O3 Gd1 O1 153.7(4) 2_566 . ?
O3 Gd1 O1 118.1(4) 1_545 . ?
O6 Gd1 O1 136.8(5) 2_667 . ?
O2 Gd1 O1 108.1(4) 2_566 . ?
O2 Gd1 O1 48.1(4) . . ?
O4 Gd1 O1 67.5(4) 1_545 . ?
O1W Gd1 C3 75.1(5) . 1_545 ?
O5 Gd1 C3 143.2(5) . 1_545 ?
O1 Gd1 C3 75.2(5) 2_666 1_545 ?
O3 Gd1 C3 83.7(5) 2_566 1_545 ?
O3 Gd1 C3 26.8(5) 1_545 1_545 ?
O6 Gd1 C3 92.3(5) 2_667 1_545 ?
O2 Gd1 C3 144.9(5) 2_566 1_545 ?
O2 Gd1 C3 129.6(5) . 1_545 ?
O4 Gd1 C3 24.0(5) 1_545 1_545 ?
O1 Gd1 C3 91.3(5) . 1_545 ?
C1 O2 Gd1 136.2(12) . 2_566 ?
C1 O2 Gd1 103.8(11) . . ?
Gd1 O2 Gd1 119.9(5) 2_566 . ?
C4 O5 Gd1 120.4(12) . . ?
C1 O1 Gd1 137.1(14) . 2_666 ?
C1 O1 Gd1 87.8(12) . . ?
Gd1 O1 Gd1 114.9(5) 2_666 . ?
O5 C4 O6 125.6(18) . . ?
O5 C4 C4 119(2) . 2_667 ?
O6 C4 C4 115.6(19) . 2_667 ?
O1 C1 O2 120.2(17) . . ?
O1 C1 C2 120.0(18) . . ?
O2 C1 C2 119.8(17) . . ?

_diffrn_measured_fraction_theta_max 0.848
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.848
_refine_diff_density_max         4.816
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.427
####################################################################### 
# 
# 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 1517614'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-05 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 H2 Gd O6'
_chemical_formula_weight         303.31

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           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.874(8)
_cell_length_b                   6.987(8)
_cell_length_c                   7.449(8)
_cell_angle_alpha                86.725(18)
_cell_angle_beta                 64.422(18)
_cell_angle_gamma                67.814(17)
_cell_volume                     296.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_exptl_absorpt_coefficient_mu    11.162
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.1748
_exptl_absorpt_correction_T_max  0.2385
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      299(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1189
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         25.01
_reflns_number_total             840
_reflns_number_gt                755
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+31.4103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         840
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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
O6 O -0.071(3) 0.369(2) 1.711(2) 0.024(4) Uani 1 1 d . . .
O3 O 0.358(3) 1.165(3) 0.748(3) 0.028(4) Uani 1 1 d . . .
O4 O 0.327(3) 0.966(3) 0.988(2) 0.026(4) Uani 1 1 d . . .
C3 C 0.319(4) 1.005(4) 0.819(3) 0.021(5) Uiso 1 1 d . . .
C2 C 0.265(4) 0.870(4) 0.714(4) 0.023(5) Uani 1 1 d . . .
H2A H 0.1116 0.9458 0.7185 0.027 Uiso 1 1 calc R . .
H2B H 0.3804 0.8310 0.5747 0.027 Uiso 1 1 calc R . .
Gd1 Gd 0.3009(2) 0.32541(18) 1.05584(18) 0.0235(4) Uani 1 1 d . . .
O1 O 0.099(3) 0.622(2) 0.877(2) 0.022(4) Uani 1 1 d . . .
O5 O 0.161(3) 0.246(2) 1.380(2) 0.021(4) Uani 1 1 d . . .
O2 O 0.447(3) 0.573(3) 0.846(2) 0.026(4) Uani 1 1 d . . .
C4 C 0.021(4) 0.391(3) 1.527(3) 0.020(5) Uani 1 1 d . . .
C1 C 0.268(5) 0.683(4) 0.816(4) 0.026(6) 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
O6 0.015(8) 0.016(8) 0.023(9) 0.010(7) 0.002(7) -0.002(6)
O3 0.026(9) 0.028(9) 0.034(10) 0.015(8) -0.013(8) -0.015(8)
O4 0.020(9) 0.031(9) 0.024(9) 0.009(7) -0.005(7) -0.014(7)
C2 0.020(12) 0.025(13) 0.024(12) 0.013(10) -0.015(10) -0.005(10)
Gd1 0.0182(7) 0.0163(7) 0.0280(7) 0.0072(5) -0.0030(5) -0.0079(5)
O1 0.029(9) 0.013(8) 0.032(9) 0.013(7) -0.017(8) -0.013(7)
O5 0.021(8) 0.026(9) 0.017(8) 0.001(7) -0.002(7) -0.016(7)
O2 0.014(8) 0.037(10) 0.030(9) 0.018(8) -0.010(7) -0.014(8)
C4 0.030(13) 0.009(11) 0.024(13) 0.002(9) -0.019(11) 0.000(9)
C1 0.045(16) 0.022(13) 0.025(13) 0.015(10) -0.019(12) -0.025(12)

_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
O6 C4 1.27(3) . ?
O6 Gd1 2.364(16) 2_568 ?
O3 C3 1.28(3) . ?
O3 Gd1 2.423(18) 1_565 ?
O4 C3 1.29(3) . ?
O4 Gd1 2.492(17) 2_667 ?
O4 Gd1 2.517(17) 1_565 ?
C3 C2 1.49(3) . ?
C3 Gd1 2.86(2) 1_565 ?
C2 C1 1.47(3) . ?
Gd1 O5 2.305(15) . ?
Gd1 O6 2.364(16) 2_568 ?
Gd1 O3 2.423(18) 1_545 ?
Gd1 O1 2.451(16) 2_567 ?
Gd1 O2 2.470(15) . ?
Gd1 O2 2.472(16) 2_667 ?
Gd1 O4 2.492(17) 2_667 ?
Gd1 O4 2.517(17) 1_545 ?
Gd1 O1 2.664(15) . ?
Gd1 C3 2.86(2) 1_545 ?
O1 C1 1.28(3) . ?
O1 Gd1 2.451(16) 2_567 ?
O5 C4 1.27(3) . ?
O2 C1 1.29(3) . ?
O2 Gd1 2.472(16) 2_667 ?
C4 C4 1.50(4) 2_568 ?

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
C4 O6 Gd1 117.4(13) . 2_568 ?
C3 O3 Gd1 96.5(13) . 1_565 ?
C3 O4 Gd1 112.3(14) . 2_667 ?
C3 O4 Gd1 91.7(13) . 1_565 ?
Gd1 O4 Gd1 115.4(6) 2_667 1_565 ?
O3 C3 O4 117(2) . . ?
O3 C3 C2 122.2(19) . . ?
O4 C3 C2 121(2) . . ?
O3 C3 Gd1 57.2(12) . 1_565 ?
O4 C3 Gd1 61.5(11) . 1_565 ?
C2 C3 Gd1 165.7(16) . 1_565 ?
C1 C2 C3 108.4(19) . . ?
O5 Gd1 O6 68.8(5) . 2_568 ?
O5 Gd1 O3 131.5(5) . 1_545 ?
O6 Gd1 O3 142.7(6) 2_568 1_545 ?
O5 Gd1 O1 79.4(5) . 2_567 ?
O6 Gd1 O1 77.6(6) 2_568 2_567 ?
O3 Gd1 O1 77.2(5) 1_545 2_567 ?
O5 Gd1 O2 143.1(5) . . ?
O6 Gd1 O2 80.4(5) 2_568 . ?
O3 Gd1 O2 85.4(5) 1_545 . ?
O1 Gd1 O2 114.1(5) 2_567 . ?
O5 Gd1 O2 83.2(5) . 2_667 ?
O6 Gd1 O2 70.1(6) 2_568 2_667 ?
O3 Gd1 O2 133.9(5) 1_545 2_667 ?
O1 Gd1 O2 147.1(5) 2_567 2_667 ?
O2 Gd1 O2 67.0(6) . 2_667 ?
O5 Gd1 O4 83.8(5) . 2_667 ?
O6 Gd1 O4 129.8(6) 2_568 2_667 ?
O3 Gd1 O4 86.8(6) 1_545 2_667 ?
O1 Gd1 O4 138.9(5) 2_567 2_667 ?
O2 Gd1 O4 101.8(5) . 2_667 ?
O2 Gd1 O4 65.3(6) 2_667 2_667 ?
O5 Gd1 O4 80.8(5) . 1_545 ?
O6 Gd1 O4 142.5(5) 2_568 1_545 ?
O3 Gd1 O4 52.6(5) 1_545 1_545 ?
O1 Gd1 O4 75.7(5) 2_567 1_545 ?
O2 Gd1 O4 134.9(5) . 1_545 ?
O2 Gd1 O4 128.6(5) 2_667 1_545 ?
O4 Gd1 O4 64.6(6) 2_667 1_545 ?
O5 Gd1 O1 131.3(5) . . ?
O6 Gd1 O1 72.8(5) 2_568 . ?
O3 Gd1 O1 71.5(5) 1_545 . ?
O1 Gd1 O1 63.8(5) 2_567 . ?
O2 Gd1 O1 50.4(5) . . ?
O2 Gd1 O1 110.7(5) 2_667 . ?
O4 Gd1 O1 144.8(5) 2_667 . ?
O4 Gd1 O1 116.5(5) 1_545 . ?
O5 Gd1 C3 105.5(6) . 1_545 ?
O6 Gd1 C3 148.3(6) 2_568 1_545 ?
O3 Gd1 C3 26.4(6) 1_545 1_545 ?
O1 Gd1 C3 70.7(6) 2_567 1_545 ?
O2 Gd1 C3 111.4(6) . 1_545 ?
O2 Gd1 C3 141.5(6) 2_667 1_545 ?
O4 Gd1 C3 78.2(6) 2_667 1_545 ?
O4 Gd1 C3 26.9(6) 1_545 1_545 ?
O1 Gd1 C3 91.8(6) . 1_545 ?
C1 O1 Gd1 151.4(15) . 2_567 ?
C1 O1 Gd1 91.4(13) . . ?
Gd1 O1 Gd1 116.2(5) 2_567 . ?
C4 O5 Gd1 120.4(14) . . ?
C1 O2 Gd1 100.3(12) . . ?
C1 O2 Gd1 131.5(15) . 2_667 ?
Gd1 O2 Gd1 113.0(6) . 2_667 ?
O6 C4 O5 127(2) . . ?
O6 C4 C4 118(2) . 2_568 ?
O5 C4 C4 115(2) . 2_568 ?
O1 C1 O2 117.4(19) . . ?
O1 C1 C2 123(2) . . ?
O2 C1 C2 120(2) . . ?

_diffrn_measured_fraction_theta_max 0.808
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.808
_refine_diff_density_max         4.618
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.478
