# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H13 O11 Tb'
_chemical_formula_weight         540.18

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'
Tb Tb -0.1723 4.1537 '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                   8.8300(9)
_cell_length_b                   10.2225(11)
_cell_length_c                   10.2870(12)
_cell_angle_alpha                66.855(11)
_cell_angle_beta                 74.036(10)
_cell_angle_gamma                75.820(9)
_cell_volume                     810.99(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    970
_cell_measurement_theta_min      2.8860
_cell_measurement_theta_max      20.8610

_exptl_crystal_description       block
_exptl_crystal_colour            flaxen
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  ?
_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            5078
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2856
_reflns_number_gt                2250
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2856
_refine_ls_number_parameters     253
_refine_ls_number_restraints     720
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.916
_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
Tb1 Tb 0.83723(5) 0.91225(4) -0.03855(5) 0.01555(14) Uani 1 1 d U . .
O1 O 0.6171(6) 0.7709(5) 0.0925(7) 0.0200(14) Uani 1 1 d U . .
O2 O 0.8472(7) 0.6574(5) 0.0103(7) 0.0273(15) Uani 1 1 d U . .
O3 O 0.8914(6) 0.1354(6) 0.0643(7) 0.0252(15) Uani 1 1 d U . .
O4 O 0.6658(6) 0.0767(5) 0.0723(6) 0.0174(14) Uani 1 1 d U . .
O5 O 0.4636(8) 0.2688(7) 0.5537(9) 0.050(2) Uani 1 1 d U . .
H5A H 0.5467 0.1992 0.5975 0.074 Uiso 1 1 d R . .
O6 O 0.3775(7) 0.0667(6) 0.5955(7) 0.0372(18) Uani 1 1 d U . .
O7 O 0.1259(7) 0.1852(6) 0.7996(7) 0.0226(14) Uani 1 1 d U . .
O8 O -0.0927(7) 0.1248(6) 0.7762(7) 0.0245(15) Uani 1 1 d U . .
O9 O 0.6210(6) 1.0258(6) -0.1721(7) 0.0278(16) Uani 1 1 d U . .
H9C H 0.5774 1.1057 -0.1610 0.033 Uiso 1 1 d R . .
H9A H 0.5556 0.9659 -0.1352 0.033 Uiso 1 1 d R . .
O10 O 0.9265(7) 0.8612(6) -0.2692(7) 0.0370(18) Uani 1 1 d U . .
H10B H 0.9685 0.7739 -0.2560 0.044 Uiso 1 1 d R . .
H10A H 0.8341 0.8801 -0.2883 0.044 Uiso 1 1 d R . .
O11 O 0.2229(8) 0.9198(7) 0.5091(8) 0.055(2) Uani 1 1 d . . .
H11D H 0.1287 0.9026 0.5506 0.066 Uiso 1 1 d R . .
H11A H 0.2387 0.9948 0.5172 0.066 Uiso 1 1 d R . .
C1 C 0.7006(11) 0.6569(9) 0.0757(10) 0.0215(19) Uani 1 1 d U . .
C2 C 0.6319(10) 0.5197(8) 0.1318(9) 0.0153(17) Uani 1 1 d U . .
C3 C 0.7225(10) 0.3967(8) 0.1054(10) 0.0198(18) Uani 1 1 d U . .
H3 H 0.8304 0.3958 0.0638 0.024 Uiso 1 1 d R . .
C4 C 0.6537(10) 0.2764(8) 0.1409(10) 0.0156(17) Uani 1 1 d U . .
C5 C 0.7410(10) 0.1541(8) 0.0929(10) 0.0150(18) Uani 1 1 d U . .
C6 C 0.4971(10) 0.2743(8) 0.2161(9) 0.0151(16) Uani 1 1 d U . .
H6 H 0.4511 0.1926 0.2423 0.018 Uiso 1 1 d R . .
C7 C 0.4069(10) 0.3926(8) 0.2536(10) 0.0195(18) Uani 1 1 d U . .
C8 C 0.4727(10) 0.5159(8) 0.2048(10) 0.0198(18) Uani 1 1 d U . .
H8 H 0.4111 0.5981 0.2208 0.024 Uiso 1 1 d R . .
C9 C 0.2424(9) 0.3812(7) 0.3437(10) 0.0118(16) Uani 1 1 d U . .
C10 C 0.2168(10) 0.2883(8) 0.4882(10) 0.0143(17) Uani 1 1 d U . .
C11 C 0.3567(11) 0.2010(10) 0.5520(10) 0.0244(19) Uani 1 1 d U . .
C12 C 0.0607(10) 0.2730(8) 0.5678(10) 0.0147(17) Uani 1 1 d U . .
C13 C 0.0332(10) 0.1840(8) 0.7282(10) 0.0161(18) Uani 1 1 d U . .
C14 C -0.0687(10) 0.3458(8) 0.5015(9) 0.0160(18) Uani 1 1 d U . .
H14 H -0.1715 0.3310 0.5526 0.019 Uiso 1 1 d R . .
C15 C -0.0449(10) 0.4395(8) 0.3606(10) 0.0177(19) Uani 1 1 d U . .
H15 H -0.1319 0.4910 0.3181 0.021 Uiso 1 1 d R . .
C16 C 0.1094(10) 0.4571(8) 0.2824(11) 0.0233(19) Uani 1 1 d U . .
H16 H 0.1244 0.5204 0.1875 0.028 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.287(5) 2_765 ?
Tb1 O7 2.345(6) 2_666 ?
Tb1 O8 2.343(6) 1_664 ?
Tb1 O4 2.393(5) 1_565 ?
Tb1 O2 2.435(5) . ?
Tb1 O9 2.446(5) . ?
Tb1 O1 2.467(6) . ?
Tb1 O10 2.503(6) . ?
O1 C1 1.264(8) . ?
O2 C1 1.284(10) . ?
O3 C5 1.262(9) . ?
O3 Tb1 2.287(5) 2_765 ?
O4 C5 1.255(9) . ?
O4 Tb1 2.393(5) 1_545 ?
O5 C11 1.308(10) . ?
O5 H5A 0.9600 . ?
O6 C11 1.248(10) . ?
O7 C13 1.246(10) . ?
O7 Tb1 2.345(6) 2_666 ?
O8 C13 1.280(9) . ?
O8 Tb1 2.343(6) 1_446 ?
O9 H9C 0.8500 . ?
O9 H9A 0.8500 . ?
O10 H10B 0.8501 . ?
O10 H10A 0.8500 . ?
O11 H11D 0.8500 . ?
O11 H11A 0.8500 . ?
C1 C2 1.502(11) . ?
C2 C8 1.401(11) . ?
C2 C3 1.397(10) . ?
C3 C4 1.380(11) . ?
C3 H3 0.9300 . ?
C4 C6 1.387(11) . ?
C4 C5 1.486(10) . ?
C6 C7 1.404(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(11) . ?
C7 C9 1.497(11) . ?
C8 H8 0.9300 . ?
C9 C16 1.398(10) . ?
C9 C10 1.405(12) . ?
C10 C12 1.406(11) . ?
C10 C11 1.483(11) . ?
C12 C14 1.392(10) . ?
C12 C13 1.523(12) . ?
C14 C15 1.379(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb1 O7 76.9(2) 2_765 2_666 ?
O3 Tb1 O8 79.6(2) 2_765 1_664 ?
O7 Tb1 O8 130.0(2) 2_666 1_664 ?
O3 Tb1 O4 124.64(19) 2_765 1_565 ?
O7 Tb1 O4 75.58(19) 2_666 1_565 ?
O8 Tb1 O4 82.9(2) 1_664 1_565 ?
O3 Tb1 O2 86.85(19) 2_765 . ?
O7 Tb1 O2 79.7(2) 2_666 . ?
O8 Tb1 O2 141.9(2) 1_664 . ?
O4 Tb1 O2 132.7(2) 1_565 . ?
O3 Tb1 O9 143.4(2) 2_765 . ?
O7 Tb1 O9 139.3(2) 2_666 . ?
O8 Tb1 O9 71.3(2) 1_664 . ?
O4 Tb1 O9 73.69(19) 1_565 . ?
O2 Tb1 O9 102.61(19) . . ?
O3 Tb1 O1 135.23(18) 2_765 . ?
O7 Tb1 O1 76.4(2) 2_666 . ?
O8 Tb1 O1 144.11(18) 1_664 . ?
O4 Tb1 O1 81.66(17) 1_565 . ?
O2 Tb1 O1 53.43(17) . . ?
O9 Tb1 O1 73.37(19) . . ?
O3 Tb1 O10 77.3(2) 2_765 . ?
O7 Tb1 O10 140.75(19) 2_666 . ?
O8 Tb1 O10 72.5(2) 1_664 . ?
O4 Tb1 O10 143.65(19) 1_565 . ?
O2 Tb1 O10 69.8(2) . . ?
O9 Tb1 O10 73.3(2) . . ?
O1 Tb1 O10 102.9(2) . . ?
C1 O1 Tb1 92.9(5) . . ?
C1 O2 Tb1 93.9(5) . . ?
C5 O3 Tb1 173.8(6) . 2_765 ?
C5 O4 Tb1 112.7(5) . 1_545 ?
C11 O5 H5A 108.8 . . ?
C13 O7 Tb1 139.0(6) . 2_666 ?
C13 O8 Tb1 134.1(5) . 1_446 ?
Tb1 O9 H9C 110.6 . . ?
Tb1 O9 H9A 104.3 . . ?
H9C O9 H9A 110.8 . . ?
Tb1 O10 H10B 112.4 . . ?
Tb1 O10 H10A 95.8 . . ?
H10B O10 H10A 112.5 . . ?
H11D O11 H11A 110.9 . . ?
O1 C1 O2 119.8(8) . . ?
O1 C1 C2 121.2(8) . . ?
O2 C1 C2 119.1(7) . . ?
C8 C2 C3 119.1(7) . . ?
C8 C2 C1 120.2(7) . . ?
C3 C2 C1 120.6(8) . . ?
C4 C3 C2 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C6 118.9(7) . . ?
C3 C4 C5 121.2(8) . . ?
C6 C4 C5 119.8(7) . . ?
O4 C5 O3 120.8(7) . . ?
O4 C5 C4 120.2(7) . . ?
O3 C5 C4 118.8(7) . . ?
C4 C6 C7 121.5(8) . . ?
C4 C6 H6 119.2 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 118.5(8) . . ?
C8 C7 C9 122.1(7) . . ?
C6 C7 C9 119.4(7) . . ?
C7 C8 C2 120.9(7) . . ?
C7 C8 H8 119.6 . . ?
C2 C8 H8 119.5 . . ?
C16 C9 C10 118.3(8) . . ?
C16 C9 C7 120.2(8) . . ?
C10 C9 C7 121.4(7) . . ?
C9 C10 C12 120.2(7) . . ?
C9 C10 C11 118.8(8) . . ?
C12 C10 C11 120.9(8) . . ?
O6 C11 O5 120.5(8) . . ?
O6 C11 C10 121.4(8) . . ?
O5 C11 C10 118.0(8) . . ?
C14 C12 C10 119.9(8) . . ?
C14 C12 C13 120.0(8) . . ?
C10 C12 C13 120.0(7) . . ?
O7 C13 O8 127.2(9) . . ?
O7 C13 C12 117.8(8) . . ?
O8 C13 C12 114.7(8) . . ?
C15 C14 C12 120.2(8) . . ?
C15 C14 H14 120.0 . . ?
C12 C14 H14 119.8 . . ?
C14 C15 C16 119.9(8) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C9 121.3(8) . . ?
C15 C16 H16 119.4 . . ?
C9 C16 H16 119.3 . . ?

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
O3 Tb1 O1 C1 -33.4(6) 2_765 . . . ?
O7 Tb1 O1 C1 -88.2(5) 2_666 . . . ?
O8 Tb1 O1 C1 129.3(5) 1_664 . . . ?
O4 Tb1 O1 C1 -165.3(5) 1_565 . . . ?
O2 Tb1 O1 C1 -1.0(5) . . . . ?
O9 Tb1 O1 C1 119.4(5) . . . . ?
O10 Tb1 O1 C1 51.5(5) . . . . ?
O3 Tb1 O2 C1 158.8(6) 2_765 . . . ?
O7 Tb1 O2 C1 81.6(5) 2_666 . . . ?
O8 Tb1 O2 C1 -132.6(5) 1_664 . . . ?
O4 Tb1 O2 C1 22.4(6) 1_565 . . . ?
O9 Tb1 O2 C1 -56.9(6) . . . . ?
O1 Tb1 O2 C1 1.0(5) . . . . ?
O10 Tb1 O2 C1 -123.6(6) . . . . ?
Tb1 O1 C1 O2 1.7(9) . . . . ?
Tb1 O1 C1 C2 -178.7(7) . . . . ?
Tb1 O2 C1 O1 -1.8(9) . . . . ?
Tb1 O2 C1 C2 178.7(7) . . . . ?
O1 C1 C2 C8 -0.2(13) . . . . ?
O2 C1 C2 C8 179.3(8) . . . . ?
O1 C1 C2 C3 176.3(8) . . . . ?
O2 C1 C2 C3 -4.1(13) . . . . ?
C8 C2 C3 C4 4.8(13) . . . . ?
C1 C2 C3 C4 -171.8(8) . . . . ?
C2 C3 C4 C6 -6.3(13) . . . . ?
C2 C3 C4 C5 170.2(8) . . . . ?
Tb1 O4 C5 O3 -4.2(11) 1_545 . . . ?
Tb1 O4 C5 C4 171.2(6) 1_545 . . . ?
Tb1 O3 C5 O4 -99(5) 2_765 . . . ?
Tb1 O3 C5 C4 86(5) 2_765 . . . ?
C3 C4 C5 O4 -151.1(9) . . . . ?
C6 C4 C5 O4 25.3(13) . . . . ?
C3 C4 C5 O3 24.4(13) . . . . ?
C6 C4 C5 O3 -159.2(8) . . . . ?
C3 C4 C6 C7 1.5(13) . . . . ?
C5 C4 C6 C7 -175.1(8) . . . . ?
C4 C6 C7 C8 4.9(13) . . . . ?
C4 C6 C7 C9 -175.8(8) . . . . ?
C6 C7 C8 C2 -6.4(13) . . . . ?
C9 C7 C8 C2 174.2(8) . . . . ?
C3 C2 C8 C7 1.8(13) . . . . ?
C1 C2 C8 C7 178.4(8) . . . . ?
C8 C7 C9 C16 70.5(11) . . . . ?
C6 C7 C9 C16 -108.9(9) . . . . ?
C8 C7 C9 C10 -113.4(9) . . . . ?
C6 C7 C9 C10 67.3(11) . . . . ?
C16 C9 C10 C12 0.1(11) . . . . ?
C7 C9 C10 C12 -176.1(7) . . . . ?
C16 C9 C10 C11 176.6(7) . . . . ?
C7 C9 C10 C11 0.4(11) . . . . ?
C9 C10 C11 O6 -117.2(10) . . . . ?
C12 C10 C11 O6 59.3(12) . . . . ?
C9 C10 C11 O5 58.8(12) . . . . ?
C12 C10 C11 O5 -124.7(9) . . . . ?
C9 C10 C12 C14 2.5(11) . . . . ?
C11 C10 C12 C14 -173.9(7) . . . . ?
C9 C10 C12 C13 -174.0(7) . . . . ?
C11 C10 C12 C13 9.6(11) . . . . ?
Tb1 O7 C13 O8 4.6(13) 2_666 . . . ?
Tb1 O7 C13 C12 178.5(5) 2_666 . . . ?
Tb1 O8 C13 O7 -36.5(12) 1_446 . . . ?
Tb1 O8 C13 C12 149.4(5) 1_446 . . . ?
C14 C12 C13 O7 -142.2(7) . . . . ?
C10 C12 C13 O7 34.3(10) . . . . ?
C14 C12 C13 O8 32.5(10) . . . . ?
C10 C12 C13 O8 -151.0(7) . . . . ?
C10 C12 C14 C15 -3.9(11) . . . . ?
C13 C12 C14 C15 172.6(7) . . . . ?
C12 C14 C15 C16 2.6(12) . . . . ?
C14 C15 C16 C9 0.1(12) . . . . ?
C10 C9 C16 C15 -1.4(11) . . . . ?
C7 C9 C16 C15 174.8(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O11 0.96 2.33 3.029(9) 129.1 2_666
O5 H5A O9 0.96 2.48 3.319(9) 145.3 1_546
O9 H9C O1 0.85 2.00 2.768(7) 149.2 2_675
O9 H9A O4 0.85 1.98 2.755(8) 150.6 2_665
O9 H9A O1 0.85 2.50 2.935(8) 112.7 .
O10 H10A O9 0.85 2.45 2.953(8) 119.1 .
O10 H10A O11 0.85 2.46 2.974(9) 119.3 2_675
O11 H11D O10 0.85 2.18 2.970(10) 155.3 1_456
O11 H11A O6 0.85 2.03 2.762(10) 143.1 1_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.247
_database_code_depnum_ccdc_archive 'CCDC 1005400'
