# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x

_audit_creation_date             2014-04-17T10:49:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C6 H10 Eu O11'
_chemical_formula_moiety         'C6 H10 Eu O11'
_chemical_formula_sum            'C6 H10 Eu O11'
_chemical_formula_weight         410.1

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5014(5)
_cell_length_b                   13.1428(7)
_cell_length_c                   9.5296(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.682(2)
_cell_angle_gamma                90
_cell_volume                     1061.21(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6241
_cell_measurement_theta_min      2.8603
_cell_measurement_theta_max      26.3841

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2457
_exptl_absorpt_correction_T_max  0.3786
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_number            9743
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             2181
_reflns_number_gt                1983
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0177P)²+1.9759P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2181
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.144

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
Eu1 Eu 0.039567(19) 0.231607(15) 0.992416(17) 0.00890(8) Uani 1 1 d . . .
O2 O -0.1580(3) 0.3629(2) 0.8904(3) 0.0230(7) Uani 1 1 d . . .
O7 O -0.1711(4) 0.1243(3) 0.8845(4) 0.0282(7) Uani 1 1 d G . .
H7A H -0.143 0.0699 0.8882 0.033(16) Uiso 1 1 d G . .
H7B H -0.2633 0.1207 0.9065 0.07(2) Uiso 1 1 d G . .
O1 O -0.2169(3) 0.2877(2) 1.0835(3) 0.0158(6) Uani 1 1 d . . .
O4 O 0.3310(3) 0.0108(2) 0.7689(3) 0.0240(7) Uani 1 1 d . . .
O3 O 0.1493(3) 0.1142(2) 0.8414(2) 0.0146(6) Uani 1 1 d . . .
O9 O 0.3095(3) 0.2252(2) 1.0984(3) 0.0305(8) Uani 1 1 d G . .
H9A H 0.3177 0.2096 1.1745 0.07(2) Uiso 1 1 d G . .
H9B H 0.3827 0.2059 1.0539 0.062(19) Uiso 1 1 d G . .
O8 O 0.1488(3) 0.3150(2) 0.8031(2) 0.0267(7) Uani 1 1 d G . .
H8B H 0.16 0.3735 0.7814 0.020(12) Uiso 1 1 d G . .
H8A H 0.1841 0.2874 0.7407 0.045(17) Uiso 1 1 d G . .
C2 C 0.0922(4) 0.0267(3) 0.6246(3) 0.0084(7) Uani 1 1 d . . .
C4 C -0.2465(4) 0.3526(3) 0.9895(4) 0.0119(8) Uani 1 1 d . . .
C3 C -0.0245(4) -0.0491(3) 0.6258(3) 0.0090(7) Uani 1 1 d . . .
O6 O 0.0376(3) 0.2057(2) 1.2519(3) 0.0166(6) Uani 1 1 d . . .
O10 O 0.1121(4) 0.3986(2) 1.1026(3) 0.0331(8) Uani 1 1 d G . .
H10B H 0.1919 0.3978 1.1765 0.09(2) Uiso 1 1 d G . .
C1 C -0.1177(4) -0.0744(3) 0.5029(3) 0.0100(7) Uani 1 1 d . . .
C5 C 0.1983(4) 0.0523(3) 0.7567(3) 0.0111(8) Uani 1 1 d . . .
O5 O 0.0500(4) 0.0670(2) 1.1272(3) 0.0264(7) Uani 1 1 d . . .
C6 C 0.0402(4) 0.1111(3) 1.2437(3) 0.0127(8) Uani 1 1 d . . .
O11 O 0.5191(3) 0.1360(3) 0.9401(3) 0.0350(8) Uani 1 1 d G . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O3 2.354(2) . ?
Eu1 O8 2.365(2) . ?
Eu1 O9 2.432(3) . ?
Eu1 O7 2.440(3) . ?
Eu1 O10 2.489(3) . ?
Eu1 O6 2.497(2) . ?
Eu1 O5 2.513(3) . ?
Eu1 O1 2.522(2) . ?
Eu1 O2 2.545(3) . ?
Eu1 C6 2.871(4) . ?
Eu1 C4 2.904(4) . ?
Eu1 H7A 2.7675 . ?
O2 C4 1.261(4) . ?
O7 H7A 0.7542 . ?
O7 H7B 0.829 . ?
O1 C4 1.248(4) . ?
O4 C5 1.250(4) . ?
O3 C5 1.242(4) . ?
O9 H9A 0.751 . ?
O9 H9B 0.8214 . ?
O8 H8B 0.8038 . ?
O8 H8A 0.7786 . ?
C2 C1 1.400(5) 3_556 ?
C2 C3 1.407(5) . ?
C2 C5 1.526(5) . ?
C4 C1 1.507(5) 2_456 ?
C3 C1 1.400(5) . ?
C3 C6 1.501(5) 3_557 ?
O6 C6 1.247(5) . ?
O10 H10B 0.9368 . ?
C1 C2 1.400(5) 3_556 ?
C1 C4 1.507(5) 2_446 ?
O5 C6 1.261(4) . ?
C6 C3 1.501(5) 3_557 ?

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
O3 Eu1 O8 68.77(10) . . ?
O3 Eu1 O9 79.85(9) . . ?
O8 Eu1 O9 85.23(7) . . ?
O3 Eu1 O7 71.17(10) . . ?
O8 Eu1 O7 105.48(11) . . ?
O9 Eu1 O7 142.23(11) . . ?
O3 Eu1 O10 137.66(10) . . ?
O8 Eu1 O10 79.26(11) . . ?
O9 Eu1 O10 70.26(11) . . ?
O7 Eu1 O10 146.67(11) . . ?
O3 Eu1 O6 123.42(9) . . ?
O8 Eu1 O6 148.56(10) . . ?
O9 Eu1 O6 70.51(9) . . ?
O7 Eu1 O6 105.94(10) . . ?
O10 Eu1 O6 73.97(10) . . ?
O3 Eu1 O5 75.47(9) . . ?
O8 Eu1 O5 142.12(10) . . ?
O9 Eu1 O5 76.43(10) . . ?
O7 Eu1 O5 73.27(11) . . ?
O10 Eu1 O5 123.10(10) . . ?
O6 Eu1 O5 51.65(9) . . ?
O3 Eu1 O1 143.01(9) . . ?
O8 Eu1 O1 122.10(9) . . ?
O9 Eu1 O1 132.86(9) . . ?
O7 Eu1 O1 71.84(10) . . ?
O10 Eu1 O1 77.80(10) . . ?
O6 Eu1 O1 67.87(8) . . ?
O5 Eu1 O1 94.07(9) . . ?
O3 Eu1 O2 119.56(9) . . ?
O8 Eu1 O2 71.47(8) . . ?
O9 Eu1 O2 138.83(10) . . ?
O7 Eu1 O2 78.01(11) . . ?
O10 Eu1 O2 72.30(11) . . ?
O6 Eu1 O2 114.39(8) . . ?
O5 Eu1 O2 140.66(9) . . ?
O1 Eu1 O2 51.03(8) . . ?
O3 Eu1 C6 100.03(10) . . ?
O8 Eu1 C6 156.64(9) . . ?
O9 Eu1 C6 72.37(9) . . ?
O7 Eu1 C6 89.09(11) . . ?
O10 Eu1 C6 98.70(11) . . ?
O6 Eu1 C6 25.66(10) . . ?
O5 Eu1 C6 26.01(10) . . ?
O1 Eu1 C6 79.45(9) . . ?
O2 Eu1 C6 130.46(9) . . ?
O3 Eu1 C4 136.58(9) . . ?
O8 Eu1 C4 96.86(9) . . ?
O9 Eu1 C4 141.63(10) . . ?
O7 Eu1 C4 74.15(11) . . ?
O10 Eu1 C4 72.53(11) . . ?
O6 Eu1 C4 90.63(9) . . ?
O5 Eu1 C4 118.08(10) . . ?
O1 Eu1 C4 25.35(9) . . ?
O2 Eu1 C4 25.71(9) . . ?
C6 Eu1 C4 104.76(10) . . ?
O3 Eu1 H7A 61 . . ?
O8 Eu1 H7A 109 . . ?
O9 Eu1 H7A 127.2 . . ?
O7 Eu1 H7A 15 . . ?
O10 Eu1 H7A 160.2 . . ?
O6 Eu1 H7A 101.6 . . ?
O5 Eu1 H7A 61.2 . . ?
O1 Eu1 H7A 82.7 . . ?
O2 Eu1 H7A 92.9 . . ?
C6 Eu1 H7A 80.7 . . ?
C4 Eu1 H7A 88.4 . . ?
C4 O2 Eu1 93.2(2) . . ?
Eu1 O7 H7A 108 . . ?
Eu1 O7 H7B 127.1 . . ?
H7A O7 H7B 103.7 . . ?
C4 O1 Eu1 94.7(2) . . ?
C5 O3 Eu1 176.0(2) . . ?
Eu1 O9 H9A 114.9 . . ?
Eu1 O9 H9B 121.7 . . ?
H9A O9 H9B 113.6 . . ?
Eu1 O8 H8B 134.6 . . ?
Eu1 O8 H8A 124.5 . . ?
H8B O8 H8A 100.9 . . ?
C1 C2 C3 119.0(3) 3_556 . ?
C1 C2 C5 119.6(3) 3_556 . ?
C3 C2 C5 121.3(3) . . ?
O1 C4 O2 120.9(3) . . ?
O1 C4 C1 120.7(3) . 2_456 ?
O2 C4 C1 118.3(3) . 2_456 ?
O1 C4 Eu1 59.95(18) . . ?
O2 C4 Eu1 61.05(19) . . ?
C1 C4 Eu1 172.8(3) 2_456 . ?
C1 C3 C2 120.8(3) . . ?
C1 C3 C6 118.8(3) . 3_557 ?
C2 C3 C6 120.1(3) . 3_557 ?
C6 O6 Eu1 94.2(2) . . ?
Eu1 O10 H10B 116.5 . . ?
C2 C1 C3 120.2(3) 3_556 . ?
C2 C1 C4 120.1(3) 3_556 2_446 ?
C3 C1 C4 119.6(3) . 2_446 ?
O3 C5 O4 125.0(3) . . ?
O3 C5 C2 118.3(3) . . ?
O4 C5 C2 116.7(3) . . ?
C6 O5 Eu1 93.0(2) . . ?
O6 C6 O5 121.0(3) . . ?
O6 C6 C3 119.1(3) . 3_557 ?
O5 C6 C3 119.8(4) . 3_557 ?
O6 C6 Eu1 60.16(18) . . ?
O5 C6 Eu1 60.95(19) . . ?
C3 C6 Eu1 174.8(2) 3_557 . ?

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
O3 Eu1 O2 C4 138.3(2) . . . . ?
O8 Eu1 O2 C4 -170.6(2) . . . . ?
O9 Eu1 O2 C4 -111.7(2) . . . . ?
O7 Eu1 O2 C4 78.3(2) . . . . ?
O10 Eu1 O2 C4 -86.3(2) . . . . ?
O6 Eu1 O2 C4 -23.9(3) . . . . ?
O5 Eu1 O2 C4 34.7(3) . . . . ?
O1 Eu1 O2 C4 2.1(2) . . . . ?
C6 Eu1 O2 C4 0.0(3) . . . . ?
O3 Eu1 O1 C4 -91.0(2) . . . . ?
O8 Eu1 O1 C4 6.0(3) . . . . ?
O9 Eu1 O1 C4 122.6(2) . . . . ?
O7 Eu1 O1 C4 -91.2(2) . . . . ?
O10 Eu1 O1 C4 74.9(2) . . . . ?
O6 Eu1 O1 C4 152.3(2) . . . . ?
O5 Eu1 O1 C4 -162.1(2) . . . . ?
O2 Eu1 O1 C4 -2.1(2) . . . . ?
C6 Eu1 O1 C4 176.3(2) . . . . ?
O8 Eu1 O3 C5 -86(3) . . . . ?
O9 Eu1 O3 C5 -175(3) . . . . ?
O7 Eu1 O3 C5 30(3) . . . . ?
O10 Eu1 O3 C5 -130(3) . . . . ?
O6 Eu1 O3 C5 127(3) . . . . ?
O5 Eu1 O3 C5 107(3) . . . . ?
O1 Eu1 O3 C5 30(4) . . . . ?
O2 Eu1 O3 C5 -34(3) . . . . ?
C6 Eu1 O3 C5 115(3) . . . . ?
C4 Eu1 O3 C5 -9(4) . . . . ?
Eu1 O1 C4 O2 3.9(4) . . . . ?
Eu1 O1 C4 C1 -171.7(3) . . . 2_456 ?
Eu1 O2 C4 O1 -3.8(4) . . . . ?
Eu1 O2 C4 C1 171.8(3) . . . 2_456 ?
O3 Eu1 C4 O1 118.9(2) . . . . ?
O8 Eu1 C4 O1 -174.9(2) . . . . ?
O9 Eu1 C4 O1 -83.9(3) . . . . ?
O7 Eu1 C4 O1 80.9(2) . . . . ?
O10 Eu1 C4 O1 -98.4(2) . . . . ?
O6 Eu1 C4 O1 -25.5(2) . . . . ?
O5 Eu1 C4 O1 20.3(2) . . . . ?
O2 Eu1 C4 O1 176.2(4) . . . . ?
C6 Eu1 C4 O1 -3.8(2) . . . . ?
O3 Eu1 C4 O2 -57.3(3) . . . . ?
O8 Eu1 C4 O2 8.9(2) . . . . ?
O9 Eu1 C4 O2 99.9(2) . . . . ?
O7 Eu1 C4 O2 -95.3(2) . . . . ?
O10 Eu1 C4 O2 85.4(2) . . . . ?
O6 Eu1 C4 O2 158.3(2) . . . . ?
O5 Eu1 C4 O2 -155.9(2) . . . . ?
O1 Eu1 C4 O2 -176.2(4) . . . . ?
C6 Eu1 C4 O2 -180.0(2) . . . . ?
O3 Eu1 C4 C1 -143.8(19) . . . 2_456 ?
O8 Eu1 C4 C1 -77.6(19) . . . 2_456 ?
O9 Eu1 C4 C1 13(2) . . . 2_456 ?
O7 Eu1 C4 C1 178.2(19) . . . 2_456 ?
O10 Eu1 C4 C1 -1.2(19) . . . 2_456 ?
O6 Eu1 C4 C1 71.8(19) . . . 2_456 ?
O5 Eu1 C4 C1 117.5(19) . . . 2_456 ?
O1 Eu1 C4 C1 97.2(19) . . . 2_456 ?
O2 Eu1 C4 C1 -86.6(19) . . . 2_456 ?
C6 Eu1 C4 C1 93.4(19) . . . 2_456 ?
C1 C2 C3 C1 -2.1(6) 3_556 . . . ?
C5 C2 C3 C1 -177.8(3) . . . . ?
C1 C2 C3 C6 172.0(3) 3_556 . . 3_557 ?
C5 C2 C3 C6 -3.8(5) . . . 3_557 ?
O3 Eu1 O6 C6 -26.9(2) . . . . ?
O8 Eu1 O6 C6 -131.3(2) . . . . ?
O9 Eu1 O6 C6 -89.7(2) . . . . ?
O7 Eu1 O6 C6 50.7(2) . . . . ?
O10 Eu1 O6 C6 -164.0(2) . . . . ?
O5 Eu1 O6 C6 -1.8(2) . . . . ?
O1 Eu1 O6 C6 113.0(2) . . . . ?
O2 Eu1 O6 C6 134.6(2) . . . . ?
C4 Eu1 O6 C6 124.4(2) . . . . ?
C2 C3 C1 C2 2.1(6) . . . 3_556 ?
C6 C3 C1 C2 -172.0(3) 3_557 . . 3_556 ?
C2 C3 C1 C4 -173.3(3) . . . 2_446 ?
C6 C3 C1 C4 12.6(5) 3_557 . . 2_446 ?
Eu1 O3 C5 O4 -177(3) . . . . ?
Eu1 O3 C5 C2 5(4) . . . . ?
C1 C2 C5 O3 99.0(4) 3_556 . . . ?
C3 C2 C5 O3 -85.2(4) . . . . ?
C1 C2 C5 O4 -79.0(4) 3_556 . . . ?
C3 C2 C5 O4 96.7(4) . . . . ?
O3 Eu1 O5 C6 160.4(2) . . . . ?
O8 Eu1 O5 C6 140.8(2) . . . . ?
O9 Eu1 O5 C6 77.5(2) . . . . ?
O7 Eu1 O5 C6 -125.3(2) . . . . ?
O10 Eu1 O5 C6 22.4(3) . . . . ?
O6 Eu1 O5 C6 1.8(2) . . . . ?
O1 Eu1 O5 C6 -55.7(2) . . . . ?
O2 Eu1 O5 C6 -80.4(3) . . . . ?
C4 Eu1 O5 C6 -64.2(2) . . . . ?
Eu1 O6 C6 O5 3.4(4) . . . . ?
Eu1 O6 C6 C3 -174.1(3) . . . 3_557 ?
Eu1 O5 C6 O6 -3.3(4) . . . . ?
Eu1 O5 C6 C3 174.1(3) . . . 3_557 ?
O3 Eu1 C6 O6 157.4(2) . . . . ?
O8 Eu1 C6 O6 98.6(3) . . . . ?
O9 Eu1 C6 O6 81.5(2) . . . . ?
O7 Eu1 C6 O6 -131.9(2) . . . . ?
O10 Eu1 C6 O6 15.6(2) . . . . ?
O5 Eu1 C6 O6 176.7(4) . . . . ?
O1 Eu1 C6 O6 -60.2(2) . . . . ?
O2 Eu1 C6 O6 -58.5(2) . . . . ?
C4 Eu1 C6 O6 -58.5(2) . . . . ?
O3 Eu1 C6 O5 -19.3(2) . . . . ?
O8 Eu1 C6 O5 -78.1(4) . . . . ?
O9 Eu1 C6 O5 -95.2(2) . . . . ?
O7 Eu1 C6 O5 51.4(2) . . . . ?
O10 Eu1 C6 O5 -161.1(2) . . . . ?
O6 Eu1 C6 O5 -176.7(4) . . . . ?
O1 Eu1 C6 O5 123.1(2) . . . . ?
O2 Eu1 C6 O5 124.7(2) . . . . ?
C4 Eu1 C6 O5 124.8(2) . . . . ?
O3 Eu1 C6 C3 -119(3) . . . 3_557 ?
O8 Eu1 C6 C3 -178(3) . . . 3_557 ?
O9 Eu1 C6 C3 165(3) . . . 3_557 ?
O7 Eu1 C6 C3 -48(3) . . . 3_557 ?
O10 Eu1 C6 C3 99(3) . . . 3_557 ?
O6 Eu1 C6 C3 84(3) . . . 3_557 ?
O5 Eu1 C6 C3 -100(3) . . . 3_557 ?
O1 Eu1 C6 C3 23(3) . . . 3_557 ?
O2 Eu1 C6 C3 25(3) . . . 3_557 ?
C4 Eu1 C6 C3 25(3) . . . 3_557 ?

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
O8 H8B O4 0.8 1.87 2.672(4) 175.5 2_556
O8 H8A O1 0.78 2.03 2.810(4) 177.6 4_665
O9 H9A O2 0.75 2.26 3.006(4) 170.9 4_666
O7 H7A O5 0.75 1.98 2.723(4) 171 3_557
O7 H7B O11 0.83 1.91 2.733(4) 169.4 1_455
O10 H10B O7 0.94 2.23 3.146(5) 163.9 4_666
O9 H9B O11 0.82 1.89 2.695(4) 166.7 .

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 978276'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_scan_0m_p21_n

_audit_creation_date             2014-04-17T11:56:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C6 H10 Gd O11'
_chemical_formula_moiety         'C6 H10 Gd O11'
_chemical_formula_sum            'C6 H10 Gd O11'
_chemical_formula_weight         415.39

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4612(9)
_cell_length_b                   13.1272(16)
_cell_length_c                   9.4855(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.652(7)
_cell_angle_gamma                90
_cell_volume                     1050.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4123
_cell_measurement_theta_min      2.4151
_cell_measurement_theta_max      25.061

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_number            5420
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             1848
_reflns_number_gt                1759
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0151P)²+2.8385P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1848
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0459
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 -0.03892(2) 0.268661(14) 0.508060(18) 0.01081(8) Uani 1 1 d . . .
O1 O 0.1587(3) 0.1382(2) 0.6109(3) 0.0243(7) Uani 1 1 d . . .
O11 O 0.5195(4) 0.6362(3) 0.4406(4) 0.0397(9) Uani 1 1 d . . .
O2 O 0.2172(3) 0.2125(2) 0.4162(3) 0.0184(6) Uani 1 1 d . . .
O6 O -0.1497(3) 0.3861(2) 0.6579(3) 0.0173(6) Uani 1 1 d . . .
O5 O -0.3320(3) 0.4892(2) 0.7320(3) 0.0243(7) Uani 1 1 d . . .
O8 O -0.3075(4) 0.2737(3) 0.4033(4) 0.0320(8) Uani 1 1 d . . .
O3 O -0.0368(3) 0.2943(2) 0.2489(3) 0.0194(6) Uani 1 1 d . . .
O7 O -0.1484(4) 0.1851(3) 0.6962(4) 0.0284(8) Uani 1 1 d . . .
O9 O 0.1699(4) 0.3760(3) 0.6154(4) 0.0307(8) Uani 1 1 d . . .
C4 C 0.2466(4) 0.1475(3) 0.5113(4) 0.0127(8) Uani 1 1 d . . .
C1 C 0.3819(4) 0.0743(3) 0.5022(4) 0.0111(7) Uani 1 1 d . . .
C2 C 0.4760(4) 0.0491(3) 0.6263(4) 0.0120(8) Uani 1 1 d . . .
C5 C -0.0391(4) 0.3889(3) 0.2566(4) 0.0137(8) Uani 1 1 d . . .
C3 C -0.0922(4) 0.4738(3) 0.8758(4) 0.0107(7) Uani 1 1 d . . .
C6 C -0.1992(4) 0.4478(3) 0.7433(4) 0.0120(8) Uani 1 1 d . . .
O4 O -0.0495(4) 0.4323(2) 0.3732(3) 0.0284(7) Uani 1 1 d . . .
O10 O -0.1099(4) 0.1018(3) 0.3992(4) 0.0352(8) Uani 1 1 d . . .
H7A H -0.160(6) 0.123(5) 0.710(5) 0.030(15) Uiso 1 1 d . . .
H7B H -0.184(6) 0.214(5) 0.746(6) 0.027(17) Uiso 1 1 d . . .
H8A H -0.375(7) 0.299(5) 0.442(6) 0.040(18) Uiso 1 1 d . . .
H8B H -0.321(7) 0.294(5) 0.326(7) 0.047(19) Uiso 1 1 d . . .
H9B H 0.251(7) 0.377(4) 0.593(6) 0.035(17) Uiso 1 1 d . . .
H9A H 0.146(7) 0.440(6) 0.609(7) 0.05(2) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 2.343(3) . ?
Gd1 O7 2.348(3) . ?
Gd1 O8 2.406(3) . ?
Gd1 O9 2.419(3) . ?
Gd1 O10 2.474(3) . ?
Gd1 O3 2.483(3) . ?
Gd1 O4 2.497(3) . ?
Gd1 O2 2.511(3) . ?
Gd1 O1 2.532(3) . ?
Gd1 C5 2.860(4) . ?
Gd1 C4 2.890(4) . ?
O1 C4 1.254(5) . ?
O2 C4 1.252(5) . ?
O6 C6 1.242(5) . ?
O5 C6 1.245(5) . ?
O8 H8A 0.78(6) . ?
O8 H8B 0.78(7) . ?
O3 C5 1.244(5) . ?
O7 H7A 0.84(6) . ?
O7 H7B 0.69(6) . ?
O9 H9B 0.73(6) . ?
O9 H9A 0.87(7) . ?
C4 C1 1.502(5) . ?
C1 C3 1.389(5) 4_665 ?
C1 C2 1.406(5) . ?
C2 C3 1.395(5) 2_546 ?
C2 C5 1.494(5) 4_666 ?
C5 O4 1.253(5) . ?
C5 C2 1.494(5) 4_565 ?
C3 C1 1.389(5) 4_566 ?
C3 C2 1.395(5) 2_556 ?
C3 C6 1.527(5) . ?

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 O7 69.15(12) . . ?
O6 Gd1 O8 79.74(12) . . ?
O7 Gd1 O8 84.80(14) . . ?
O6 Gd1 O9 71.10(11) . . ?
O7 Gd1 O9 105.77(13) . . ?
O8 Gd1 O9 142.28(13) . . ?
O6 Gd1 O10 137.71(11) . . ?
O7 Gd1 O10 78.85(13) . . ?
O8 Gd1 O10 70.29(13) . . ?
O9 Gd1 O10 146.65(12) . . ?
O6 Gd1 O3 123.15(9) . . ?
O7 Gd1 O3 148.32(12) . . ?
O8 Gd1 O3 70.71(12) . . ?
O9 Gd1 O3 105.90(11) . . ?
O10 Gd1 O3 74.22(10) . . ?
O6 Gd1 O4 75.26(10) . . ?
O7 Gd1 O4 142.26(12) . . ?
O8 Gd1 O4 76.78(13) . . ?
O9 Gd1 O4 73.11(12) . . ?
O10 Gd1 O4 123.36(11) . . ?
O3 Gd1 O4 51.62(9) . . ?
O6 Gd1 O2 143.38(9) . . ?
O7 Gd1 O2 122.10(11) . . ?
O8 Gd1 O2 132.63(12) . . ?
O9 Gd1 O2 72.28(11) . . ?
O10 Gd1 O2 77.43(11) . . ?
O3 Gd1 O2 67.69(9) . . ?
O4 Gd1 O2 94.07(10) . . ?
O6 Gd1 O1 119.68(9) . . ?
O7 Gd1 O1 71.36(11) . . ?
O8 Gd1 O1 138.54(12) . . ?
O9 Gd1 O1 78.17(12) . . ?
O10 Gd1 O1 72.09(11) . . ?
O3 Gd1 O1 114.55(9) . . ?
O4 Gd1 O1 140.70(10) . . ?
O2 Gd1 O1 51.23(9) . . ?
O6 Gd1 C5 99.77(11) . . ?
O7 Gd1 C5 156.63(12) . . ?
O8 Gd1 C5 72.76(12) . . ?
O9 Gd1 C5 88.88(12) . . ?
O10 Gd1 C5 99.03(11) . . ?
O3 Gd1 C5 25.71(10) . . ?
O4 Gd1 C5 25.94(10) . . ?
O2 Gd1 C5 79.33(10) . . ?
O1 Gd1 C5 130.55(10) . . ?
O6 Gd1 C4 136.93(10) . . ?
O7 Gd1 C4 96.65(12) . . ?
O8 Gd1 C4 141.26(12) . . ?
O9 Gd1 C4 74.61(12) . . ?
O10 Gd1 C4 72.05(11) . . ?
O3 Gd1 C4 90.69(10) . . ?
O4 Gd1 C4 118.29(11) . . ?
O2 Gd1 C4 25.59(10) . . ?
O1 Gd1 C4 25.68(10) . . ?
C5 Gd1 C4 104.87(11) . . ?
C4 O1 Gd1 93.3(2) . . ?
C4 O2 Gd1 94.4(2) . . ?
C6 O6 Gd1 175.7(3) . . ?
Gd1 O8 H8A 121(4) . . ?
Gd1 O8 H8B 117(4) . . ?
H8A O8 H8B 104(6) . . ?
C5 O3 Gd1 94.3(2) . . ?
Gd1 O7 H7A 129(4) . . ?
Gd1 O7 H7B 119(5) . . ?
H7A O7 H7B 112(6) . . ?
Gd1 O9 H9B 124(5) . . ?
Gd1 O9 H9A 112(4) . . ?
H9B O9 H9A 101(6) . . ?
O2 C4 O1 120.9(4) . . ?
O2 C4 C1 120.1(3) . . ?
O1 C4 C1 118.8(3) . . ?
O2 C4 Gd1 60.05(19) . . ?
O1 C4 Gd1 61.0(2) . . ?
C1 C4 Gd1 172.5(3) . . ?
C3 C1 C2 119.8(3) 4_665 . ?
C3 C1 C4 121.0(3) 4_665 . ?
C2 C1 C4 119.0(3) . . ?
C3 C2 C1 120.5(3) 2_546 . ?
C3 C2 C5 120.4(3) 2_546 4_666 ?
C1 C2 C5 118.9(3) . 4_666 ?
O3 C5 O4 120.5(3) . . ?
O3 C5 C2 119.4(3) . 4_565 ?
O4 C5 C2 120.0(4) . 4_565 ?
O3 C5 Gd1 59.97(19) . . ?
O4 C5 Gd1 60.7(2) . . ?
C2 C5 Gd1 175.0(3) 4_565 . ?
C1 C3 C2 119.7(3) 4_566 2_556 ?
C1 C3 C6 118.9(3) 4_566 . ?
C2 C3 C6 121.2(3) 2_556 . ?
O6 C6 O5 125.4(3) . . ?
O6 C6 C3 118.3(3) . . ?
O5 C6 C3 116.3(3) . . ?
C5 O4 Gd1 93.4(2) . . ?

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
O6 Gd1 O1 C4 -139.0(2) . . . . ?
O7 Gd1 O1 C4 169.6(3) . . . . ?
O8 Gd1 O1 C4 111.4(3) . . . . ?
O9 Gd1 O1 C4 -79.0(2) . . . . ?
O10 Gd1 O1 C4 85.7(2) . . . . ?
O3 Gd1 O1 C4 23.2(3) . . . . ?
O4 Gd1 O1 C4 -35.5(3) . . . . ?
O2 Gd1 O1 C4 -2.4(2) . . . . ?
C5 Gd1 O1 C4 -0.9(3) . . . . ?
O6 Gd1 O2 C4 91.5(3) . . . . ?
O7 Gd1 O2 C4 -6.6(3) . . . . ?
O8 Gd1 O2 C4 -122.2(2) . . . . ?
O9 Gd1 O2 C4 91.3(2) . . . . ?
O10 Gd1 O2 C4 -74.6(2) . . . . ?
O3 Gd1 O2 C4 -152.5(2) . . . . ?
O4 Gd1 O2 C4 162.1(2) . . . . ?
O1 Gd1 O2 C4 2.4(2) . . . . ?
C5 Gd1 O2 C4 -176.5(2) . . . . ?
O7 Gd1 O6 C6 81(3) . . . . ?
O8 Gd1 O6 C6 169(3) . . . . ?
O9 Gd1 O6 C6 -35(3) . . . . ?
O10 Gd1 O6 C6 124(3) . . . . ?
O3 Gd1 O6 C6 -132(3) . . . . ?
O4 Gd1 O6 C6 -112(3) . . . . ?
O2 Gd1 O6 C6 -35(4) . . . . ?
O1 Gd1 O6 C6 29(3) . . . . ?
C5 Gd1 O6 C6 -120(3) . . . . ?
C4 Gd1 O6 C6 4(4) . . . . ?
O6 Gd1 O3 C5 27.2(3) . . . . ?
O7 Gd1 O3 C5 131.6(3) . . . . ?
O8 Gd1 O3 C5 90.2(2) . . . . ?
O9 Gd1 O3 C5 -50.3(2) . . . . ?
O10 Gd1 O3 C5 164.4(2) . . . . ?
O4 Gd1 O3 C5 2.0(2) . . . . ?
O2 Gd1 O3 C5 -113.0(2) . . . . ?
O1 Gd1 O3 C5 -134.3(2) . . . . ?
C4 Gd1 O3 C5 -124.5(2) . . . . ?
Gd1 O2 C4 O1 -4.4(4) . . . . ?
Gd1 O2 C4 C1 171.3(3) . . . . ?
Gd1 O1 C4 O2 4.3(4) . . . . ?
Gd1 O1 C4 C1 -171.4(3) . . . . ?
O6 Gd1 C4 O2 -119.2(2) . . . . ?
O7 Gd1 C4 O2 174.4(2) . . . . ?
O8 Gd1 C4 O2 84.4(3) . . . . ?
O9 Gd1 C4 O2 -81.0(2) . . . . ?
O10 Gd1 C4 O2 98.4(2) . . . . ?
O3 Gd1 C4 O2 25.3(2) . . . . ?
O4 Gd1 C4 O2 -20.4(3) . . . . ?
O1 Gd1 C4 O2 -175.7(4) . . . . ?
C5 Gd1 C4 O2 3.6(2) . . . . ?
O6 Gd1 C4 O1 56.5(3) . . . . ?
O7 Gd1 C4 O1 -9.9(3) . . . . ?
O8 Gd1 C4 O1 -99.9(3) . . . . ?
O9 Gd1 C4 O1 94.7(3) . . . . ?
O10 Gd1 C4 O1 -85.9(2) . . . . ?
O3 Gd1 C4 O1 -159.0(2) . . . . ?
O4 Gd1 C4 O1 155.3(2) . . . . ?
O2 Gd1 C4 O1 175.7(4) . . . . ?
C5 Gd1 C4 O1 179.3(2) . . . . ?
O6 Gd1 C4 C1 147.4(19) . . . . ?
O7 Gd1 C4 C1 81(2) . . . . ?
O8 Gd1 C4 C1 -9(2) . . . . ?
O9 Gd1 C4 C1 -174(2) . . . . ?
O10 Gd1 C4 C1 5(2) . . . . ?
O3 Gd1 C4 C1 -68(2) . . . . ?
O4 Gd1 C4 C1 -114(2) . . . . ?
O2 Gd1 C4 C1 -93(2) . . . . ?
O1 Gd1 C4 C1 91(2) . . . . ?
C5 Gd1 C4 C1 -90(2) . . . . ?
O2 C4 C1 C3 -43.8(5) . . . 4_665 ?
O1 C4 C1 C3 132.0(4) . . . 4_665 ?
Gd1 C4 C1 C3 45(2) . . . 4_665 ?
O2 C4 C1 C2 140.8(4) . . . . ?
O1 C4 C1 C2 -43.4(5) . . . . ?
Gd1 C4 C1 C2 -130.1(19) . . . . ?
C3 C1 C2 C3 -1.9(6) 4_665 . . 2_546 ?
C4 C1 C2 C3 173.5(3) . . . 2_546 ?
C3 C1 C2 C5 172.0(3) 4_665 . . 4_666 ?
C4 C1 C2 C5 -12.5(5) . . . 4_666 ?
Gd1 O3 C5 O4 -3.6(4) . . . . ?
Gd1 O3 C5 C2 174.3(3) . . . 4_565 ?
O6 Gd1 C5 O3 -157.2(2) . . . . ?
O7 Gd1 C5 O3 -98.0(4) . . . . ?
O8 Gd1 C5 O3 -81.2(2) . . . . ?
O9 Gd1 C5 O3 132.2(2) . . . . ?
O10 Gd1 C5 O3 -15.2(2) . . . . ?
O4 Gd1 C5 O3 -176.4(4) . . . . ?
O2 Gd1 C5 O3 60.1(2) . . . . ?
O1 Gd1 C5 O3 58.9(3) . . . . ?
C4 Gd1 C5 O3 58.5(2) . . . . ?
O6 Gd1 C5 O4 19.2(2) . . . . ?
O7 Gd1 C5 O4 78.4(4) . . . . ?
O8 Gd1 C5 O4 95.2(3) . . . . ?
O9 Gd1 C5 O4 -51.4(3) . . . . ?
O10 Gd1 C5 O4 161.2(2) . . . . ?
O3 Gd1 C5 O4 176.4(4) . . . . ?
O2 Gd1 C5 O4 -123.5(2) . . . . ?
O1 Gd1 C5 O4 -124.7(2) . . . . ?
C4 Gd1 C5 O4 -125.1(2) . . . . ?
O6 Gd1 C5 C2 118(3) . . . 4_565 ?
O7 Gd1 C5 C2 177(3) . . . 4_565 ?
O8 Gd1 C5 C2 -166(3) . . . 4_565 ?
O9 Gd1 C5 C2 48(3) . . . 4_565 ?
O10 Gd1 C5 C2 -100(3) . . . 4_565 ?
O3 Gd1 C5 C2 -85(3) . . . 4_565 ?
O4 Gd1 C5 C2 99(3) . . . 4_565 ?
O2 Gd1 C5 C2 -25(3) . . . 4_565 ?
O1 Gd1 C5 C2 -26(3) . . . 4_565 ?
C4 Gd1 C5 C2 -26(3) . . . 4_565 ?
Gd1 O6 C6 O5 -18E1(10) . . . . ?
Gd1 O6 C6 C3 0(4) . . . . ?
C1 C3 C6 O6 -99.1(4) 4_566 . . . ?
C2 C3 C6 O6 84.8(5) 2_556 . . . ?
C1 C3 C6 O5 79.3(5) 4_566 . . . ?
C2 C3 C6 O5 -96.8(4) 2_556 . . . ?
O3 C5 O4 Gd1 3.6(4) . . . . ?
C2 C5 O4 Gd1 -174.3(3) 4_565 . . . ?
O6 Gd1 O4 C5 -160.4(3) . . . . ?
O7 Gd1 O4 C5 -140.6(2) . . . . ?
O8 Gd1 O4 C5 -77.7(2) . . . . ?
O9 Gd1 O4 C5 125.3(3) . . . . ?
O10 Gd1 O4 C5 -22.4(3) . . . . ?
O3 Gd1 O4 C5 -2.0(2) . . . . ?
O2 Gd1 O4 C5 55.2(2) . . . . ?
O1 Gd1 O4 C5 80.5(3) . . . . ?
C4 Gd1 O4 C5 63.9(3) . . . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 888521'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ccg_mr_tbmell_0m

_audit_creation_date             2013-12-20T12:00:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'C6 H10 O11 Tb'
_chemical_formula_moiety         'C6 H10 O11 Tb'
_chemical_formula_sum            'C6 H10 O11 Tb'
_chemical_formula_weight         417.06

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4548(2)
_cell_length_b                   13.1047(4)
_cell_length_c                   9.4885(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.4390(10)
_cell_angle_gamma                90
_cell_volume                     1048.15(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6068
_cell_measurement_theta_min      2.6555
_cell_measurement_theta_max      26.3522

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1340
_exptl_absorpt_correction_T_max  0.1819
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_number            9433
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             2142
_reflns_number_gt                2052
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0435P)²+2.9601P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0133(7)
_refine_ls_number_reflns         2142
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.62
_refine_diff_density_min         -2.15
_refine_diff_density_rms         0.198

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Tb1 Tb 0.03815(2) 0.769025(17) 0.49144(2) 0.01034(14) Uani 1 1 d . . .
O2 O -0.1595(4) 0.6404(3) 0.3860(4) 0.0236(9) Uani 1 1 d . . .
O1 O -0.2172(4) 0.7128(3) 0.5834(4) 0.0171(7) Uani 1 1 d . . .
O10 O -0.1691(4) 0.8761(3) 0.3859(5) 0.0296(9) Uani 1 1 d . . .
H10A H -0.1451 0.9273 0.3231 0.036 Uiso 1 1 calc R . .
H10B H -0.2734 0.8663 0.4078 0.036 Uiso 1 1 calc R . .
O5 O 0.1500(4) 0.8861(3) 0.3422(3) 0.0167(7) Uani 1 1 d . . .
O6 O 0.3343(4) 0.9889(3) 0.2668(4) 0.0235(8) Uani 1 1 d . . .
O8 O 0.1488(5) 0.6861(3) 0.3039(4) 0.0284(9) Uani 1 1 d . . .
H8A H 0.1975 0.7239 0.2364 0.034 Uiso 1 1 calc R . .
H8B H 0.1442 0.6154 0.2969 0.034 Uiso 1 1 calc R . .
O7 O 0.3058(5) 0.7730(3) 0.5953(5) 0.0289(10) Uani 1 1 d . . .
H7A H 0.3806 0.8145 0.5568 0.035 Uiso 1 1 calc R . .
H7B H 0.3349 0.733 0.674 0.035 Uiso 1 1 calc R . .
O3 O 0.0492(5) 0.9321(3) 0.6255(4) 0.0295(10) Uani 1 1 d . . .
O4 O 0.0354(4) 0.7938(3) 0.7505(4) 0.0191(7) Uani 1 1 d . . .
C4 C -0.2476(5) 0.6483(4) 0.4883(5) 0.0128(9) Uani 1 1 d . . .
C2 C 0.0241(5) 0.9508(4) 0.8743(5) 0.0121(9) Uani 1 1 d . . .
C1 C -0.3830(5) 0.5749(4) 0.4959(5) 0.0120(9) Uani 1 1 d . . .
C3 C 0.0925(5) 0.9734(4) 0.1244(5) 0.0115(9) Uani 1 1 d . . .
C6 C 0.1998(5) 0.9473(4) 0.2568(5) 0.0115(9) Uani 1 1 d . . .
C5 C 0.0390(5) 0.8895(4) 0.7420(5) 0.0141(10) Uani 1 1 d . . .
O11 O 1.0198(5) 0.6373(4) 0.9411(5) 0.0369(11) Uani 1 1 d . . .
H11B H 1.031(4) 0.580(4) 0.986(4) -0.015(10) Uiso 1 1 d . . .
O9 O 0.1058(6) 0.6025(3) 0.5975(5) 0.0322(10) Uani 1 1 d . . .
H9A H 0.190(10) 0.600(7) 0.655(9) 0.05(2) Uiso 1 1 d . . .
H9B H 0.09(3) 0.556(18) 0.69(2) 0.23(9) Uiso 1 1 d . . .
H11A H 0.948(11) 0.589(8) 0.892(10) 0.07(3) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Tb1 O5 2.337(3) . ?
Tb1 O8 2.341(4) . ?
Tb1 O7 2.398(4) . ?
Tb1 O10 2.402(4) . ?
Tb1 O9 2.452(4) . ?
Tb1 O4 2.482(3) . ?
Tb1 O3 2.485(4) . ?
Tb1 O1 2.501(3) . ?
Tb1 O2 2.525(4) . ?
Tb1 C5 2.854(5) . ?
Tb1 C4 2.886(5) . ?
O2 C4 1.272(6) . ?
O1 C4 1.249(6) . ?
O5 C6 1.237(6) . ?
O6 C6 1.258(6) . ?
O3 C5 1.246(6) . ?
O4 C5 1.258(6) . ?
C4 C1 1.501(6) . ?
C2 C1 1.387(6) 4_676 ?
C2 C3 1.401(7) 3_576 ?
C2 C5 1.503(6) . ?
C1 C2 1.387(6) 4_575 ?
C1 C3 1.403(6) 4_576 ?
C3 C2 1.401(7) 3_576 ?
C3 C1 1.403(6) 4_675 ?
C3 C6 1.530(6) . ?

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
O5 Tb1 O8 68.90(13) . . ?
O5 Tb1 O7 79.71(13) . . ?
O8 Tb1 O7 84.39(15) . . ?
O5 Tb1 O10 71.36(13) . . ?
O8 Tb1 O10 106.01(15) . . ?
O7 Tb1 O10 142.52(14) . . ?
O5 Tb1 O9 137.77(14) . . ?
O8 Tb1 O9 78.73(14) . . ?
O7 Tb1 O9 70.60(16) . . ?
O10 Tb1 O9 146.13(15) . . ?
O5 Tb1 O4 123.33(13) . . ?
O8 Tb1 O4 148.06(14) . . ?
O7 Tb1 O4 70.79(13) . . ?
O10 Tb1 O4 105.92(14) . . ?
O9 Tb1 O4 74.32(14) . . ?
O5 Tb1 O3 75.21(13) . . ?
O8 Tb1 O3 141.90(14) . . ?
O7 Tb1 O3 76.95(15) . . ?
O10 Tb1 O3 73.06(14) . . ?
O9 Tb1 O3 123.83(15) . . ?
O4 Tb1 O3 51.91(13) . . ?
O5 Tb1 O1 143.65(12) . . ?
O8 Tb1 O1 122.34(13) . . ?
O7 Tb1 O1 132.51(13) . . ?
O10 Tb1 O1 72.30(13) . . ?
O9 Tb1 O1 77.00(14) . . ?
O4 Tb1 O1 67.58(12) . . ?
O3 Tb1 O1 94.24(13) . . ?
O5 Tb1 O2 119.00(12) . . ?
O8 Tb1 O2 71.35(13) . . ?
O7 Tb1 O2 138.75(14) . . ?
O10 Tb1 O2 77.62(15) . . ?
O9 Tb1 O2 72.22(16) . . ?
O4 Tb1 O2 115.04(12) . . ?
O3 Tb1 O2 140.75(14) . . ?
O1 Tb1 O2 51.61(11) . . ?
O5 Tb1 C5 99.57(13) . . ?
O8 Tb1 C5 156.16(14) . . ?
O7 Tb1 C5 72.80(14) . . ?
O10 Tb1 C5 88.80(14) . . ?
O9 Tb1 C5 99.50(15) . . ?
O4 Tb1 C5 26.09(14) . . ?
O3 Tb1 C5 25.84(13) . . ?
O1 Tb1 C5 79.58(12) . . ?
O2 Tb1 C5 131.18(12) . . ?
O5 Tb1 C4 137.00(13) . . ?
O8 Tb1 C4 96.96(14) . . ?
O7 Tb1 C4 141.16(14) . . ?
O10 Tb1 C4 74.49(13) . . ?
O9 Tb1 C4 71.64(15) . . ?
O4 Tb1 C4 90.59(12) . . ?
O3 Tb1 C4 118.35(14) . . ?
O1 Tb1 C4 25.55(12) . . ?
O2 Tb1 C4 26.12(12) . . ?
C5 Tb1 C4 105.09(13) . . ?
C4 O2 Tb1 93.0(3) . . ?
C4 O1 Tb1 94.7(3) . . ?
C6 O5 Tb1 175.5(3) . . ?
C5 O3 Tb1 93.8(3) . . ?
C5 O4 Tb1 93.7(3) . . ?
O1 C4 O2 120.4(4) . . ?
O1 C4 C1 120.9(4) . . ?
O2 C4 C1 118.6(4) . . ?
O1 C4 Tb1 59.7(2) . . ?
O2 C4 Tb1 60.9(2) . . ?
C1 C4 Tb1 172.6(3) . . ?
C1 C2 C3 121.2(4) 4_676 3_576 ?
C1 C2 C5 119.1(4) 4_676 . ?
C3 C2 C5 119.4(4) 3_576 . ?
C2 C1 C3 120.1(4) 4_575 4_576 ?
C2 C1 C4 120.0(4) 4_575 . ?
C3 C1 C4 119.7(4) 4_576 . ?
C2 C3 C1 118.6(4) 3_576 4_675 ?
C2 C3 C6 121.6(4) 3_576 . ?
C1 C3 C6 119.6(4) 4_675 . ?
O5 C6 O6 125.6(4) . . ?
O5 C6 C3 118.2(4) . . ?
O6 C6 C3 116.2(4) . . ?
O3 C5 O4 120.5(4) . . ?
O3 C5 C2 121.2(5) . . ?
O4 C5 C2 118.3(4) . . ?
O3 C5 Tb1 60.3(3) . . ?
O4 C5 Tb1 60.2(2) . . ?
C2 C5 Tb1 174.9(3) . . ?

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
O5 Tb1 O2 C4 -140.2(3) . . . . ?
O8 Tb1 O2 C4 168.2(3) . . . . ?
O7 Tb1 O2 C4 111.0(3) . . . . ?
O10 Tb1 O2 C4 -80.0(3) . . . . ?
O9 Tb1 O2 C4 84.4(3) . . . . ?
O4 Tb1 O2 C4 22.0(3) . . . . ?
O3 Tb1 O2 C4 -37.7(4) . . . . ?
O1 Tb1 O2 C4 -2.9(3) . . . . ?
C5 Tb1 O2 C4 -2.7(4) . . . . ?
O5 Tb1 O1 C4 91.0(3) . . . . ?
O8 Tb1 O1 C4 -7.1(3) . . . . ?
O7 Tb1 O1 C4 -122.2(3) . . . . ?
O10 Tb1 O1 C4 91.0(3) . . . . ?
O9 Tb1 O1 C4 -74.5(3) . . . . ?
O4 Tb1 O1 C4 -152.7(3) . . . . ?
O3 Tb1 O1 C4 161.7(3) . . . . ?
O2 Tb1 O1 C4 2.9(3) . . . . ?
C5 Tb1 O1 C4 -176.9(3) . . . . ?
O8 Tb1 O5 C6 78(4) . . . . ?
O7 Tb1 O5 C6 166(4) . . . . ?
O10 Tb1 O5 C6 -38(4) . . . . ?
O9 Tb1 O5 C6 121(4) . . . . ?
O4 Tb1 O5 C6 -135(4) . . . . ?
O3 Tb1 O5 C6 -115(4) . . . . ?
O1 Tb1 O5 C6 -38(4) . . . . ?
O2 Tb1 O5 C6 26(4) . . . . ?
C5 Tb1 O5 C6 -123(4) . . . . ?
C4 Tb1 O5 C6 1(4) . . . . ?
O5 Tb1 O3 C5 -160.0(3) . . . . ?
O8 Tb1 O3 C5 -140.1(3) . . . . ?
O7 Tb1 O3 C5 -77.4(3) . . . . ?
O10 Tb1 O3 C5 125.3(3) . . . . ?
O9 Tb1 O3 C5 -21.9(4) . . . . ?
O4 Tb1 O3 C5 -1.7(3) . . . . ?
O1 Tb1 O3 C5 55.3(3) . . . . ?
O2 Tb1 O3 C5 82.0(4) . . . . ?
C4 Tb1 O3 C5 64.2(3) . . . . ?
O5 Tb1 O4 C5 27.1(3) . . . . ?
O8 Tb1 O4 C5 131.0(3) . . . . ?
O7 Tb1 O4 C5 90.0(3) . . . . ?
O10 Tb1 O4 C5 -50.8(3) . . . . ?
O9 Tb1 O4 C5 164.5(3) . . . . ?
O3 Tb1 O4 C5 1.7(3) . . . . ?
O1 Tb1 O4 C5 -113.4(3) . . . . ?
O2 Tb1 O4 C5 -134.3(3) . . . . ?
C4 Tb1 O4 C5 -124.8(3) . . . . ?
Tb1 O1 C4 O2 -5.3(5) . . . . ?
Tb1 O1 C4 C1 171.4(4) . . . . ?
Tb1 O2 C4 O1 5.2(5) . . . . ?
Tb1 O2 C4 C1 -171.5(4) . . . . ?
O5 Tb1 C4 O1 -119.7(3) . . . . ?
O8 Tb1 C4 O1 174.0(3) . . . . ?
O7 Tb1 C4 O1 84.3(4) . . . . ?
O10 Tb1 C4 O1 -81.3(3) . . . . ?
O9 Tb1 C4 O1 98.3(3) . . . . ?
O4 Tb1 C4 O1 25.1(3) . . . . ?
O3 Tb1 C4 O1 -20.9(3) . . . . ?
O2 Tb1 C4 O1 -174.8(5) . . . . ?
C5 Tb1 C4 O1 3.1(3) . . . . ?
O5 Tb1 C4 O2 55.1(4) . . . . ?
O8 Tb1 C4 O2 -11.3(3) . . . . ?
O7 Tb1 C4 O2 -101.0(3) . . . . ?
O10 Tb1 C4 O2 93.5(3) . . . . ?
O9 Tb1 C4 O2 -86.9(3) . . . . ?
O4 Tb1 C4 O2 -160.2(3) . . . . ?
O3 Tb1 C4 O2 153.9(3) . . . . ?
O1 Tb1 C4 O2 174.8(5) . . . . ?
C5 Tb1 C4 O2 177.9(3) . . . . ?
O5 Tb1 C4 C1 143(2) . . . . ?
O8 Tb1 C4 C1 77(2) . . . . ?
O7 Tb1 C4 C1 -13(3) . . . . ?
O10 Tb1 C4 C1 -178(2) . . . . ?
O9 Tb1 C4 C1 1(2) . . . . ?
O4 Tb1 C4 C1 -72(2) . . . . ?
O3 Tb1 C4 C1 -118(2) . . . . ?
O1 Tb1 C4 C1 -97(2) . . . . ?
O2 Tb1 C4 C1 88(2) . . . . ?
C5 Tb1 C4 C1 -94(2) . . . . ?
O1 C4 C1 C2 141.4(5) . . . 4_575 ?
O2 C4 C1 C2 -41.8(7) . . . 4_575 ?
Tb1 C4 C1 C2 -126(2) . . . 4_575 ?
O1 C4 C1 C3 -43.4(7) . . . 4_576 ?
O2 C4 C1 C3 133.3(5) . . . 4_576 ?
Tb1 C4 C1 C3 49(3) . . . 4_576 ?
Tb1 O5 C6 O6 -175(4) . . . . ?
Tb1 O5 C6 C3 3(4) . . . . ?
C2 C3 C6 O5 84.7(6) 3_576 . . . ?
C1 C3 C6 O5 -99.3(5) 4_675 . . . ?
C2 C3 C6 O6 -97.0(5) 3_576 . . . ?
C1 C3 C6 O6 78.9(6) 4_675 . . . ?
Tb1 O3 C5 O4 3.1(5) . . . . ?
Tb1 O3 C5 C2 -174.3(4) . . . . ?
Tb1 O4 C5 O3 -3.1(5) . . . . ?
Tb1 O4 C5 C2 174.4(4) . . . . ?
C1 C2 C5 O3 -134.2(5) 4_676 . . . ?
C3 C2 C5 O3 51.2(7) 3_576 . . . ?
C1 C2 C5 O4 48.2(6) 4_676 . . . ?
C3 C2 C5 O4 -126.3(5) 3_576 . . . ?
C1 C2 C5 Tb1 120(4) 4_676 . . . ?
C3 C2 C5 Tb1 -54(4) 3_576 . . . ?
O5 Tb1 C5 O3 19.6(3) . . . . ?
O8 Tb1 C5 O3 78.1(5) . . . . ?
O7 Tb1 C5 O3 95.6(3) . . . . ?
O10 Tb1 C5 O3 -51.3(3) . . . . ?
O9 Tb1 C5 O3 161.7(3) . . . . ?
O4 Tb1 C5 O3 176.9(5) . . . . ?
O1 Tb1 C5 O3 -123.5(3) . . . . ?
O2 Tb1 C5 O3 -123.6(3) . . . . ?
C4 Tb1 C5 O3 -124.9(3) . . . . ?
O5 Tb1 C5 O4 -157.3(3) . . . . ?
O8 Tb1 C5 O4 -98.8(4) . . . . ?
O7 Tb1 C5 O4 -81.3(3) . . . . ?
O10 Tb1 C5 O4 131.8(3) . . . . ?
O9 Tb1 C5 O4 -15.2(3) . . . . ?
O3 Tb1 C5 O4 -176.9(5) . . . . ?
O1 Tb1 C5 O4 59.6(3) . . . . ?
O2 Tb1 C5 O4 59.5(3) . . . . ?
C4 Tb1 C5 O4 58.2(3) . . . . ?
O5 Tb1 C5 C2 128(4) . . . . ?
O8 Tb1 C5 C2 -173(4) . . . . ?
O7 Tb1 C5 C2 -156(4) . . . . ?
O10 Tb1 C5 C2 57(4) . . . . ?
O9 Tb1 C5 C2 -90(4) . . . . ?
O4 Tb1 C5 C2 -75(4) . . . . ?
O3 Tb1 C5 C2 108(4) . . . . ?
O1 Tb1 C5 C2 -15(4) . . . . ?
O2 Tb1 C5 C2 -15(4) . . . . ?
C4 Tb1 C5 C2 -16(4) . . . . ?

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
O10 H10A O3 0.93 2.06 2.717(6) 126.6 3_576
O8 H8A O1 0.93 1.87 2.790(5) 172.3 4_675
O8 H8B O6 0.93 1.78 2.677(6) 161.5 2_545
O7 H7B O10 0.93 2.47 3.372(6) 163.9 4_676
O9 H9A O10 0.87(9) 2.43(9) 3.222(7) 153(7) 4_676
O9 H9B O6 1.1(2) 2.4(2) 3.140(6) 120(14) 4_576

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 978277'
