# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447255'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(Ce 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 Ce1 O7'
_chemical_formula_weight         373.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.5191(6)
_cell_length_b                   8.0183(5)
_cell_length_c                   12.9595(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.259(3)
_cell_angle_gamma                90
_cell_volume                     1177.85(12)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7226(5) 1 0 0 0 1 0 0 0 1
2 0.2774(5) 1 0 0 0 -1 0 0.3166 0 -1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      3.002
_cell_measurement_theta_max      29.185
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             716

_exptl_absorpt_coefficient_mu    3.885
_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605627
_exptl_absorpt_correction_T_max  0.746149
_exptl_absorpt_process_details   twinabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            23564
_diffrn_reflns_theta_min         1.8
_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_full        26.62
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

_diffrn_reflns_av_sigmaI/netI    0.0648

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             21300
_reflns_number_gt                18155
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_gt          0.0453
_refine_ls_R_factor_all          0.0484
_refine_ls_wR_factor_ref         0.0465
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_goodness_of_fit_gt    1.30
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         21300
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0285
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ce -0.2486 2.6331 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.021646(15) 0.530892(14) 0.212607(13) Uani 0.02031(5) 4 1 d . . .
O12a O -0.1659(2) 0.4757(2) 0.08467(15) Uani 0.0293(7) 4 1 d . . .
O82a O -0.0994(2) 0.0033(2) -0.14933(18) Uani 0.0358(8) 4 1 d . . .
O11b O -0.11101(16) 0.7784(2) 0.19056(16) Uani 0.0280(7) 4 1 d . . .
O81a O -0.1127(2) 0.2714(2) -0.11205(14) Uani 0.0318(8) 4 1 d . . .
O1w O 0.1024(2) 0.3567(2) 0.07740(16) Uani 0.0391(8) 4 1 d . . .
O11a O -0.0987(2) 0.2408(2) 0.15446(13) Uani 0.0280(7) 4 1 d . . .
C1b C -0.2187(3) 0.8131(3) 0.1874(2) Uani 0.0306(11) 4 1 d . . .
C6a C -0.3355(3) -0.0155(4) -0.0975(3) Uani 0.0476(13) 4 1 d . . .
C7a C -0.2290(3) 0.0778(3) -0.0345(2) Uani 0.0268(10) 4 1 d . . .
C8a C -0.1406(3) 0.1231(4) -0.10424(19) Uani 0.0242(10) 4 1 d . . .
C5a C -0.4134(4) 0.0969(5) -0.1716(3) Uani 0.0628(15) 4 1 d . . .
O12b O -0.2520(2) 0.9500(3) 0.21548(16) Uani 0.0396(8) 4 1 d . . .
C2a C -0.2734(2) 0.2275(3) 0.02270(19) Uani 0.0235(10) 4 1 d . . .
C1a C -0.1743(3) 0.3215(4) 0.0904(2) Uani 0.0249(11) 4 1 d . . .
C4a C -0.4596(3) 0.2434(5) -0.1128(3) Uani 0.0532(13) 4 1 d . . .
C3a C -0.3561(3) 0.3425(4) -0.0503(2) Uani 0.0363(11) 4 1 d . . .
H6aa H -0.380531 -0.065538 -0.050044 Uiso 0.0571 4 1 d . . .
H6ab H -0.308063 -0.105085 -0.135994 Uiso 0.0571 4 1 d . . .
H5aa H -0.370125 0.139798 -0.22261 Uiso 0.0754 4 1 d . . .
H5ab H -0.478921 0.034259 -0.208419 Uiso 0.0754 4 1 d . . .
H4aa H -0.508078 0.200823 -0.065794 Uiso 0.0639 4 1 d . . .
H4ab H -0.506719 0.315785 -0.162456 Uiso 0.0639 4 1 d . . .
H3aa H -0.386087 0.427153 -0.00976 Uiso 0.0436 4 1 d . . .
H3ab H -0.313086 0.39618 -0.097987 Uiso 0.0436 4 1 d . . .
H7a H -0.186343 0.006877 0.018803 Uiso 0.0322 4 1 d . . .
H1b H -0.276971 0.730108 0.162231 Uiso 0.0368 4 1 d . . .
H2a H -0.320374 0.180062 0.069488 Uiso 0.0282 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce O82a . 4_555 2.471(3) ?
Ce O11b . . 2.4898(17) ?
Ce O11b . 2_545 2.5047(17) ?
Ce O81a . 3_565 2.408(2) ?
Ce O11a . 2_555 2.4586(18) ?
O12a C1a . . 1.243(4) ?
O82a C8a . . 1.260(4) ?
O11b C1b . . 1.265(4) ?
O81a C8a . . 1.241(4) ?
O11a C1a . . 1.268(3) ?
C1b O12b . . 1.238(4) ?
C1b H1b . . 0.96 ?
C6a C7a . . 1.541(4) ?
C6a C5a . . 1.493(5) ?
C6a H6aa . . 0.96 ?
C6a H6ab . . 0.96 ?
C7a C8a . . 1.521(4) ?
C7a C2a . . 1.545(4) ?
C7a H7a . . 0.96 ?
C5a C4a . . 1.545(6) ?
C5a H5aa . . 0.96 ?
C5a H5ab . . 0.96 ?
C2a C1a . . 1.512(4) ?
C2a C3a . . 1.527(4) ?
C2a H2a . . 0.96 ?
C4a C3a . . 1.538(4) ?
C4a H4aa . . 0.96 ?
C4a H4ab . . 0.96 ?
C3a H3aa . . 0.96 ?
C3a H3ab . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O82a Ce O11b 4_555 . . 75.99(7) ?
O82a Ce O11b 4_555 . 2_545 77.40(7) ?
O82a Ce O81a 4_555 . 3_565 145.20(7) ?
O82a Ce O11a 4_555 . 2_555 75.43(7) ?
O11b Ce O11b . . 2_545 152.98(7) ?
O11b Ce O81a . . 3_565 74.38(7) ?
O11b Ce O11a . . 2_555 70.87(6) ?
O11b Ce O81a 2_545 . 3_565 128.58(7) ?
O11b Ce O11a 2_545 . 2_555 97.91(6) ?
O81a Ce O11a 3_565 . 2_555 77.93(6) ?
Ce O82a C8a 4_554 . . 136.73(19) ?
Ce O11b Ce . . 2_555 113.44(7) ?
Ce O11b C1b . . . 139.24(17) ?
Ce O11b C1b 2_555 . . 98.71(16) ?
Ce O81a C8a 3_565 . . 145.02(19) ?
Ce O11a C1a 2_545 . . 158.1(2) ?
O11b C1b O12b . . . 122.6(3) ?
O11b C1b H1b . . . 118.7 ?
O12b C1b H1b . . . 118.7 ?
C7a C6a C5a . . . 112.2(3) ?
C7a C6a H6aa . . . 109.47 ?
C7a C6a H6ab . . . 109.47 ?
C5a C6a H6aa . . . 109.47 ?
C5a C6a H6ab . . . 109.47 ?
H6aa C6a H6ab . . . 106.58 ?
C6a C7a C8a . . . 110.8(2) ?
C6a C7a C2a . . . 109.3(3) ?
C6a C7a H7a . . . 110.54 ?
C8a C7a C2a . . . 114.4(2) ?
C8a C7a H7a . . . 104.96 ?
C2a C7a H7a . . . 106.6 ?
O82a C8a O81a . . . 124.6(3) ?
O82a C8a C7a . . . 116.2(3) ?
O81a C8a C7a . . . 119.2(3) ?
C6a C5a C4a . . . 111.2(3) ?
C6a C5a H5aa . . . 109.47 ?
C6a C5a H5ab . . . 109.47 ?
C4a C5a H5aa . . . 109.47 ?
C4a C5a H5ab . . . 109.47 ?
H5aa C5a H5ab . . . 107.67 ?
C7a C2a C1a . . . 112.7(2) ?
C7a C2a C3a . . . 113.3(2) ?
C7a C2a H2a . . . 105.52 ?
C1a C2a C3a . . . 112.5(2) ?
C1a C2a H2a . . . 106.44 ?
C3a C2a H2a . . . 105.74 ?
O12a C1a O11a . . . 119.7(3) ?
O12a C1a C2a . . . 121.3(2) ?
O11a C1a C2a . . . 119.1(3) ?
C5a C4a C3a . . . 110.5(3) ?
C5a C4a H4aa . . . 109.47 ?
C5a C4a H4ab . . . 109.47 ?
C3a C4a H4aa . . . 109.47 ?
C3a C4a H4ab . . . 109.47 ?
H4aa C4a H4ab . . . 108.44 ?
C2a C3a C4a . . . 110.7(3) ?
C2a C3a H3aa . . . 109.47 ?
C2a C3a H3ab . . . 109.47 ?
C4a C3a H3aa . . . 109.47 ?
C4a C3a H3ab . . . 109.47 ?
H3aa C3a H3ab . . . 108.19 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447256'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(Pr 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 O7 Pr1'
_chemical_formula_weight         374.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.5115(3)
_cell_length_b                   7.9773(2)
_cell_length_c                   13.0081(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2089(10)
_cell_angle_gamma                90
_cell_volume                     1175.63(5)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    5623
_cell_measurement_theta_min      3.123
_cell_measurement_theta_max      28.341
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             720

_exptl_absorpt_coefficient_mu    4.164
_exptl_crystal_description       palet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6343
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   sadabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            19870
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         30.22
_diffrn_reflns_theta_full        29.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

_diffrn_reflns_av_sigmaI/netI    0.0504

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3405
_reflns_number_gt                2378
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_gt          0.0514
_refine_ls_R_factor_all          0.0728
_refine_ls_wR_factor_ref         0.0529
_refine_ls_goodness_of_fit_ref   2.02
_refine_ls_goodness_of_fit_gt    2.37
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3405
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0191
_refine_ls_shift/su_mean         0.0004
_refine_diff_density_max         3.05
_refine_diff_density_min         -1.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pr -0.2180 2.8214 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr 0.02177(3) 0.53032(4) 0.21299(2) Uani 0.01878(11) 4 1 d . . .
O12a O -0.1671(4) 0.4768(5) 0.0849(4) Uani 0.0289(15) 4 1 d . . .
O82a O -0.1024(5) 0.0072(5) -0.1531(4) Uani 0.0349(18) 4 1 d . . .
O11b O -0.1100(4) 0.7796(5) 0.1902(3) Uani 0.0255(15) 4 1 d . . .
O81a O -0.1114(4) 0.2740(5) -0.1120(3) Uani 0.0294(16) 4 1 d . . .
O1w O 0.1027(5) 0.3572(5) 0.0798(4) Uani 0.0378(19) 4 1 d . . .
O11a O -0.0984(4) 0.2395(5) 0.1559(3) Uani 0.0287(16) 4 1 d . . .
C1b C -0.2192(6) 0.8155(8) 0.1884(5) Uani 0.029(2) 4 1 d . . .
C6a C -0.3372(7) -0.0129(9) -0.0991(6) Uani 0.042(3) 4 1 d . . .
C7a C -0.2302(6) 0.0782(8) -0.0351(5) Uani 0.028(2) 4 1 d . . .
C8a C -0.1406(6) 0.1244(7) -0.1042(5) Uani 0.022(2) 4 1 d . . .
C5a C -0.4148(8) 0.1026(12) -0.1716(7) Uani 0.057(3) 4 1 d . . .
O12b O -0.2522(5) 0.9495(6) 0.2154(4) Uani 0.041(2) 4 1 d . . .
C2a C -0.2735(6) 0.2269(7) 0.0219(4) Uani 0.021(2) 4 1 d . . .
C1a C -0.1729(6) 0.3194(7) 0.0900(5) Uani 0.023(2) 4 1 d . . .
C4a C -0.4591(8) 0.2475(10) -0.1115(6) Uani 0.049(3) 4 1 d . . .
C3a C -0.3578(6) 0.3441(9) -0.0497(5) Uani 0.033(2) 4 1 d . . .
H1b H -0.277428 0.731571 0.164364 Uiso 0.0349 4 1 d . . .
H6aa H -0.31012 -0.102005 -0.138461 Uiso 0.0505 4 1 d . . .
H6ab H -0.382394 -0.064686 -0.052425 Uiso 0.0505 4 1 d . . .
H7a H -0.188378 0.005283 0.017491 Uiso 0.034 4 1 d . . .
H5aa H -0.480971 0.041189 -0.20849 Uiso 0.0682 4 1 d . . .
H5ab H -0.371475 0.146731 -0.222159 Uiso 0.0682 4 1 d . . .
H2a H -0.320703 0.179341 0.068436 Uiso 0.0257 4 1 d . . .
H4aa H -0.506779 0.321519 -0.159816 Uiso 0.0591 4 1 d . . .
H4ab H -0.507986 0.204047 -0.06508 Uiso 0.0591 4 1 d . . .
H3aa H -0.387908 0.42767 -0.008188 Uiso 0.0402 4 1 d . . .
H3ab H -0.315406 0.400608 -0.096705 Uiso 0.0402 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr O82a . 4_555 2.459(6) ?
Pr O11b . . 2.487(4) ?
Pr O11b . 2_545 2.483(4) ?
Pr O81a . 3_565 2.390(5) ?
Pr O11a . 2_555 2.437(4) ?
O82a C8a . . 1.253(8) ?
O11b C1b . . 1.285(9) ?
O81a C8a . . 1.249(7) ?
C1b O12b . . 1.207(9) ?
C6a C7a . . 1.541(10) ?
C6a C5a . . 1.496(11) ?
C7a C8a . . 1.528(10) ?
C7a C2a . . 1.529(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O82a Pr O11b 4_555 . . 76.29(15) ?
O82a Pr O11b 4_555 . 2_545 77.26(15) ?
O82a Pr O81a 4_555 . 3_565 146.19(15) ?
O82a Pr O11a 4_555 . 2_555 76.78(16) ?
O11b Pr O11b . . 2_545 152.96(15) ?
O11b Pr O81a . . 3_565 74.09(16) ?
O11b Pr O11a . . 2_555 70.95(14) ?
O11b Pr O81a 2_545 . 3_565 128.86(16) ?
O11b Pr O11a 2_545 . 2_555 97.56(13) ?
O81a Pr O11a 3_565 . 2_555 78.44(15) ?
Pr O82a C8a 4_554 . . 138.7(4) ?
Pr O11b Pr . . 2_555 113.43(17) ?
Pr O11b C1b . . . 139.0(4) ?
Pr O11b C1b 2_555 . . 98.1(4) ?
Pr O81a C8a 3_565 . . 144.8(4) ?
O11b C1b O12b . . . 123.3(6) ?
C7a C6a C5a . . . 112.4(6) ?
C6a C7a C8a . . . 110.8(5) ?
C6a C7a C2a . . . 109.2(6) ?
C8a C7a C2a . . . 114.2(5) ?
O82a C8a O81a . . . 123.2(6) ?
O82a C8a C7a . . . 116.9(5) ?
O81a C8a C7a . . . 119.8(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447257'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(Nd 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 Nd1 O7'
_chemical_formula_weight         377.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.4812(2)
_cell_length_b                   7.91640(10)
_cell_length_c                   12.9995(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.355(2)
_cell_angle_gamma                90
_cell_volume                     1162.28(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5445(12) 1 0 0 0 1 0 0 0 1
2 0.4555(12) 1 0 -0.407 0 -1 0 0 0 -1

_cell_formula_units_Z            4

_cell_measurement_temperature    293
_cell_measurement_reflns_used    3481
_cell_measurement_theta_min      3.142
_cell_measurement_theta_max      24.363
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             724

_exptl_absorpt_coefficient_mu    4.487
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   twinabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            12029
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.119
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             8180
_reflns_number_gt                5871
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_gt          0.0621
_refine_ls_R_factor_all          0.0826
_refine_ls_wR_factor_ref         0.0679
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_goodness_of_fit_gt    1.19
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         8180
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0297
_refine_ls_shift/su_mean         0.0044
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Nd -0.1943 3.0179 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd 0.02158(4) 0.53028(3) 0.21305(4) Uani 0.02166(11) 4 1 d . . .
O12a O -0.1620(5) 0.4781(5) 0.0855(4) Uani 0.0314(18) 4 1 d . . .
O82a O -0.1015(4) 0.0045(5) -0.1529(5) Uani 0.036(2) 4 1 d . . .
O11b O -0.1095(4) 0.7777(5) 0.1908(5) Uani 0.0284(17) 4 1 d . . .
O81a O -0.1125(5) 0.2744(6) -0.1137(4) Uani 0.0339(19) 4 1 d . . .
O1w O 0.1021(5) 0.3604(6) 0.0811(4) Uani 0.037(2) 4 1 d . . .
O11a O -0.0984(4) 0.2379(6) 0.1553(4) Uani 0.0287(17) 4 1 d . . .
C1b C -0.2183(6) 0.8147(8) 0.1880(6) Uani 0.030(3) 4 1 d . . .
C6a C -0.3363(7) -0.0156(10) -0.0999(8) Uani 0.049(3) 4 1 d . . .
C7a C -0.2295(6) 0.0773(8) -0.0366(6) Uani 0.026(2) 4 1 d . . .
C8a C -0.1399(7) 0.1222(8) -0.1056(5) Uani 0.026(3) 4 1 d . . .
C5a C -0.4161(8) 0.1004(12) -0.1706(8) Uani 0.062(4) 4 1 d . . .
O12b O -0.2510(5) 0.9524(7) 0.2148(4) Uani 0.041(2) 4 1 d . . .
C2a C -0.2713(6) 0.2283(8) 0.0223(5) Uani 0.026(2) 4 1 d . . .
C1a C -0.1734(7) 0.3231(9) 0.0896(6) Uani 0.026(3) 4 1 d . . .
C4a C -0.4602(7) 0.2482(11) -0.1106(8) Uani 0.049(3) 4 1 d . . .
C3a C -0.3558(7) 0.3462(10) -0.0496(6) Uani 0.040(3) 4 1 d . . .
H6aa H -0.380144 -0.069824 -0.052861 Uiso 0.0584 4 1 d . . .
H6ab H -0.308971 -0.103664 -0.140407 Uiso 0.0584 4 1 d . . .
H5aa H -0.374989 0.144127 -0.223008 Uiso 0.0749 4 1 d . . .
H5ab H -0.482747 0.038054 -0.206915 Uiso 0.0749 4 1 d . . .
H4aa H -0.508048 0.205045 -0.063122 Uiso 0.0592 4 1 d . . .
H4ab H -0.508024 0.322548 -0.159239 Uiso 0.0592 4 1 d . . .
H3aa H -0.384511 0.432086 -0.00843 Uiso 0.0486 4 1 d . . .
H3ab H -0.313586 0.401038 -0.097648 Uiso 0.0486 4 1 d . . .
H7a H -0.187903 0.003844 0.016323 Uiso 0.031 4 1 d . . .
H1b H -0.277094 0.730616 0.163848 Uiso 0.0366 4 1 d . . .
H2a H -0.315985 0.178028 0.07007 Uiso 0.0313 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd O12a . . 2.471(5) ?
Nd O82a . 4_555 2.448(7) ?
Nd O11b . . 2.455(4) ?
Nd O81a . 3_565 2.373(5) ?
Nd O11a . 2_555 2.422(5) ?
O12a C1a . . 1.236(8) ?
O82a C8a . . 1.241(9) ?
O11b C1b . . 1.277(9) ?
O81a C8a . . 1.255(8) ?
O11a C1a . . 1.288(8) ?
C1b O12b . . 1.224(9) ?
C1b H1b . . 0.96 ?
C6a C7a . . 1.536(10) ?
C6a C5a . . 1.492(12) ?
C6a H6aa . . 0.96 ?
C6a H6ab . . 0.96 ?
C7a C8a . . 1.522(11) ?
C7a C2a . . 1.542(10) ?
C7a H7a . . 0.96 ?
C5a C4a . . 1.542(14) ?
C5a H5aa . . 0.96 ?
C5a H5ab . . 0.96 ?
C2a C1a . . 1.496(9) ?
C2a C3a . . 1.537(10) ?
C2a H2a . . 0.96 ?
C4a C3a . . 1.526(11) ?
C4a H4aa . . 0.96 ?
C4a H4ab . . 0.96 ?
C3a H3aa . . 0.96 ?
C3a H3ab . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12a Nd O82a . . 4_555 85.81(19) ?
O12a Nd O11b . . . 67.88(15) ?
O12a Nd O81a . . 3_565 98.59(17) ?
O12a Nd O11a . . 2_555 138.26(16) ?
O82a Nd O11b 4_555 . . 75.73(17) ?
O82a Nd O81a 4_555 . 3_565 145.81(16) ?
O82a Nd O11a 4_555 . 2_555 75.92(17) ?
O11b Nd O81a . . 3_565 74.73(17) ?
O11b Nd O11a . . 2_555 71.33(16) ?
O81a Nd O11a 3_565 . 2_555 78.63(17) ?
Nd O12a C1a . . . 102.8(4) ?
Nd O82a C8a 4_554 . . 137.7(5) ?
Nd O11b C1b . . . 139.7(4) ?
Nd O81a C8a 3_565 . . 144.4(5) ?
Nd O11a C1a 2_545 . . 159.8(5) ?
O11b C1b O12b . . . 123.0(6) ?
O11b C1b H1b . . . 118.48 ?
O12b C1b H1b . . . 118.48 ?
C7a C6a C5a . . . 112.2(6) ?
C7a C6a H6aa . . . 109.47 ?
C7a C6a H6ab . . . 109.47 ?
C5a C6a H6aa . . . 109.47 ?
C5a C6a H6ab . . . 109.47 ?
H6aa C6a H6ab . . . 106.57 ?
C6a C7a C8a . . . 110.8(6) ?
C6a C7a C2a . . . 110.3(6) ?
C6a C7a H7a . . . 109.87 ?
C8a C7a C2a . . . 114.5(5) ?
C8a C7a H7a . . . 105.2 ?
C2a C7a H7a . . . 105.79 ?
O82a C8a O81a . . . 124.2(7) ?
O82a C8a C7a . . . 117.1(6) ?
O81a C8a C7a . . . 118.7(6) ?
C6a C5a C4a . . . 112.1(8) ?
C6a C5a H5aa . . . 109.47 ?
C6a C5a H5ab . . . 109.47 ?
C4a C5a H5aa . . . 109.47 ?
C4a C5a H5ab . . . 109.47 ?
H5aa C5a H5ab . . . 106.69 ?
C7a C2a C1a . . . 114.3(6) ?
C7a C2a C3a . . . 112.8(6) ?
C7a C2a H2a . . . 104.5 ?
C1a C2a C3a . . . 112.1(5) ?
C1a C2a H2a . . . 105.25 ?
C3a C2a H2a . . . 107.02 ?
O12a C1a O11a . . . 119.0(6) ?
O12a C1a C2a . . . 123.2(6) ?
O11a C1a C2a . . . 117.8(6) ?
C5a C4a C3a . . . 110.5(7) ?
C5a C4a H4aa . . . 109.47 ?
C5a C4a H4ab . . . 109.47 ?
C3a C4a H4aa . . . 109.47 ?
C3a C4a H4ab . . . 109.47 ?
H4aa C4a H4ab . . . 108.45 ?
C2a C3a C4a . . . 111.0(6) ?
C2a C3a H3aa . . . 109.47 ?
C2a C3a H3ab . . . 109.47 ?
C4a C3a H3aa . . . 109.47 ?
C4a C3a H3ab . . . 109.47 ?
H3aa C3a H3ab . . . 107.85 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447258'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(Sm 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 O7 Sm1'
_chemical_formula_weight         383.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.43390(10)
_cell_length_b                   7.84720(10)
_cell_length_c                   13.0074(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.1885(6)
_cell_angle_gamma                90
_cell_volume                     1148.67(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      3.045
_cell_measurement_theta_max      38.808
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.2179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             732

_exptl_absorpt_coefficient_mu    5.133
_exptl_crystal_description       palet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_process_details   sadabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            43962
_diffrn_reflns_theta_min         1.8
_diffrn_reflns_theta_max         39.54
_diffrn_reflns_theta_full        38.85
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             6679
_reflns_number_gt                5383
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_gt          0.0240
_refine_ls_R_factor_all          0.0309
_refine_ls_wR_factor_ref         0.0315
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_goodness_of_fit_gt    1.29
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         6679
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sm -0.1638 3.4418 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.021873(7) 0.530064(11) 0.213543(6) Uani 0.01525(3) 4 1 d . . .
O12a O -0.15920(14) 0.47790(17) 0.08517(11) Uani 0.0250(4) 4 1 d . . .
O82a O -0.10089(15) 0.00343(19) -0.15495(13) Uani 0.0286(5) 4 1 d . . .
O11b O -0.10711(11) 0.78079(16) 0.19150(10) Uani 0.0213(3) 4 1 d . . .
O81a O -0.11206(12) 0.27719(16) -0.11322(11) Uani 0.0254(4) 4 1 d . . .
O1w O 0.10159(14) 0.35895(19) 0.08377(11) Uani 0.0302(4) 4 1 d . . .
O11a O -0.09838(12) 0.23623(18) 0.15727(11) Uani 0.0257(4) 4 1 d . . .
C1b C -0.21720(16) 0.8143(2) 0.18730(15) Uani 0.0247(5) 4 1 d . . .
C6a C -0.3377(2) -0.0151(3) -0.0992(2) Uani 0.0397(8) 4 1 d . . .
C7a C -0.22954(16) 0.0770(2) -0.03703(14) Uani 0.0209(5) 4 1 d . . .
C8a C -0.14145(15) 0.1241(2) -0.10721(13) Uani 0.0188(4) 4 1 d . . .
C5a C -0.4177(2) 0.1058(4) -0.1714(2) Uani 0.0520(9) 4 1 d . . .
O12b O -0.25150(14) 0.95108(19) 0.21533(14) Uani 0.0335(5) 4 1 d . . .
C2a C -0.27225(15) 0.2289(2) 0.02236(13) Uani 0.0190(4) 4 1 d . . .
C1a C -0.17106(15) 0.3198(2) 0.09062(12) Uani 0.0174(4) 4 1 d . . .
C4a C -0.4592(2) 0.2504(4) -0.11084(19) Uani 0.0443(8) 4 1 d . . .
C3a C -0.35512(17) 0.3493(3) -0.04818(16) Uani 0.0295(6) 4 1 d . . .
H1b H -0.274974 0.72891 0.16118 Uiso 0.0296 4 1 d . . .
H6aa H -0.311388 -0.105051 -0.139649 Uiso 0.0477 4 1 d . . .
H6ab H -0.382412 -0.067343 -0.051784 Uiso 0.0477 4 1 d . . .
H7a H -0.186373 0.002653 0.014849 Uiso 0.025 4 1 d . . .
H5aa H -0.485265 0.044489 -0.207558 Uiso 0.0624 4 1 d . . .
H5ab H -0.374978 0.150656 -0.222659 Uiso 0.0624 4 1 d . . .
H2a H -0.319885 0.180698 0.068814 Uiso 0.0228 4 1 d . . .
H4aa H -0.507709 0.326494 -0.158133 Uiso 0.0531 4 1 d . . .
H4ab H -0.508361 0.206532 -0.064319 Uiso 0.0531 4 1 d . . .
H3aa H -0.384921 0.434113 -0.006315 Uiso 0.0354 4 1 d . . .
H3ab H -0.311872 0.405542 -0.095256 Uiso 0.0354 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm O81a . 3_565 2.3516(14) ?
Sm O11a . 2_555 2.3845(13) ?
O82a C8a . . 1.265(2) ?
O11b C1b . . 1.278(2) ?
O81a C8a . . 1.254(2) ?
C1b O12b . . 1.220(3) ?
C6a C7a . . 1.534(3) ?
C6a C5a . . 1.521(4) ?
C7a C8a . . 1.520(3) ?
C7a C2a . . 1.546(3) ?
C1a O12a . . 1.252(2) ?
C1a O11a . . 1.272(2) ?
C1a C2a . . 1.507(2) ?
C4a C5a . . 1.505(4) ?
C3a C2a . . 1.524(3) ?
H1b C1b . . 0.96 ?
H6aa C6a . . 0.96 ?
H6ab C6a . . 0.96 ?
H7a C7a . . 0.96 ?
H5aa C5a . . 0.96 ?
H5ab C5a . . 0.96 ?
H2a C2a . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O81a Sm O11a 3_565 . 2_555 79.19(5) ?
O11b C1b O12b . . . 122.32(17) ?
C7a C6a C5a . . . 111.8(2) ?
C6a C7a C8a . . . 110.86(16) ?
C6a C7a C2a . . . 109.28(16) ?
C8a C7a C2a . . . 114.46(15) ?
O82a C8a O81a . . . 124.15(18) ?
O82a C8a C7a . . . 116.90(16) ?
O81a C8a C7a . . . 118.94(16) ?
O12a C1a O11a . . . 119.03(15) ?
O12a C1a C2a . . . 121.00(14) ?
O11a C1a C2a . . . 119.93(15) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447259'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(Eu 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 Eu1 O7'
_chemical_formula_weight         385.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.4283(6)
_cell_length_b                   7.8226(4)
_cell_length_c                   13.0064(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.148(2)
_cell_angle_gamma                90
_cell_volume                     1144.57(10)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_temperature    293
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      3.052
_cell_measurement_theta_max      28.254
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.2351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             736

_exptl_absorpt_coefficient_mu    5.5
_exptl_crystal_description       palet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            48163
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_full        29.04
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3296
_reflns_number_gt                2320
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_gt          0.0431
_refine_ls_R_factor_all          0.0719
_refine_ls_wR_factor_ref         0.0448
_refine_ls_goodness_of_fit_ref   2.08
_refine_ls_goodness_of_fit_gt    2.41
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3296
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0304
_refine_ls_shift/su_mean         0.0035
_refine_diff_density_max         4.14
_refine_diff_density_min         -2.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Eu -0.1578 3.6682 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu Eu 0.02193(2) 0.53021(3) 0.213635(19) Uani 0.01843(10) 4 1 d . . .
O12a O -0.1574(4) 0.4773(5) 0.0858(3) Uani 0.0274(13) 4 1 d . . .
O82a O -0.0979(4) 0.0000(4) -0.1557(3) Uani 0.0308(15) 4 1 d . . .
O11b O -0.1062(3) 0.7814(4) 0.1917(3) Uani 0.0232(12) 4 1 d . . .
O81a O -0.1119(3) 0.2780(4) -0.1139(3) Uani 0.0269(13) 4 1 d . . .
O1w O 0.1015(4) 0.3602(5) 0.0840(3) Uani 0.0313(14) 4 1 d . . .
O11a O -0.0986(3) 0.2352(5) 0.1566(3) Uani 0.0273(13) 4 1 d . . .
C1b C -0.2155(5) 0.8131(7) 0.1868(4) Uani 0.0256(19) 4 1 d . . .
C6a C -0.3389(6) -0.0143(8) -0.1006(5) Uani 0.044(2) 4 1 d . . .
C7a C -0.2304(5) 0.0770(6) -0.0386(4) Uani 0.0232(17) 4 1 d . . .
C8a C -0.1408(5) 0.1245(6) -0.1084(4) Uani 0.0216(17) 4 1 d . . .
C5a C -0.4178(6) 0.1061(10) -0.1717(6) Uani 0.056(3) 4 1 d . . .
O12b O -0.2513(4) 0.9510(5) 0.2157(3) Uani 0.0360(15) 4 1 d . . .
C2a C -0.2721(5) 0.2289(6) 0.0222(4) Uani 0.0222(17) 4 1 d . . .
C1a C -0.1709(5) 0.3185(6) 0.0904(4) Uani 0.0209(18) 4 1 d . . .
C4a C -0.4599(6) 0.2526(9) -0.1097(5) Uani 0.047(3) 4 1 d . . .
C3a C -0.3547(5) 0.3501(8) -0.0476(4) Uani 0.033(2) 4 1 d . . .
H1b H -0.272618 0.727123 0.15982 Uiso 0.0308 4 1 d . . .
H6aa H -0.313028 -0.104806 -0.141175 Uiso 0.0526 4 1 d . . .
H6ab H -0.383647 -0.066628 -0.053112 Uiso 0.0526 4 1 d . . .
H7a H -0.187555 0.000897 0.012544 Uiso 0.0278 4 1 d . . .
H5aa H -0.485436 0.044785 -0.208035 Uiso 0.0678 4 1 d . . .
H5ab H -0.374889 0.151588 -0.222697 Uiso 0.0678 4 1 d . . .
H2a H -0.31924 0.180281 0.068982 Uiso 0.0266 4 1 d . . .
H4aa H -0.508132 0.32957 -0.156652 Uiso 0.0566 4 1 d . . .
H4ab H -0.508294 0.207802 -0.062646 Uiso 0.0566 4 1 d . . .
H3aa H -0.383413 0.435716 -0.005385 Uiso 0.0402 4 1 d . . .
H3ab H -0.31158 0.406121 -0.094957 Uiso 0.0402 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu O82a . 4_555 2.375(5) ?
Eu O11b . 2_545 2.411(3) ?
Eu O81a . 3_565 2.337(4) ?
Eu O11a . 2_555 2.380(3) ?
Eu C1b . 2_545 2.906(5) ?
O82a C8a . . 1.294(7) ?
O11b C1b . . 1.264(7) ?
O81a C8a . . 1.250(6) ?
C1b O12b . . 1.235(7) ?
C6a C7a . . 1.532(8) ?
C6a C5a . . 1.504(10) ?
C7a C8a . . 1.528(8) ?
C7a C2a . . 1.549(7) ?
C1a O12a . . 1.255(6) ?
C1a O11a . . 1.264(6) ?
C1a C2a . . 1.502(7) ?
C4a C5a . . 1.528(11) ?
C3a C2a . . 1.520(7) ?
H1b C1b . . 0.96 ?
H6aa C6a . . 0.96 ?
H6ab C6a . . 0.96 ?
H7a C7a . . 0.96 ?
H5aa C5a . . 0.96 ?
H5ab C5a . . 0.96 ?
H2a C2a . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O82a Eu O11b 4_555 . 2_545 77.45(13) ?
O82a Eu O81a 4_555 . 3_565 145.76(12) ?
O82a Eu O11a 4_555 . 2_555 75.29(13) ?
O82a Eu C1b 4_555 . 2_545 96.47(15) ?
O11b Eu O81a 2_545 . 3_565 128.80(13) ?
O11b Eu O11a 2_545 . 2_555 96.76(11) ?
O11b Eu C1b 2_545 . 2_545 25.39(14) ?
O81a Eu O11a 3_565 . 2_555 79.51(13) ?
O81a Eu C1b 3_565 . 2_545 104.33(15) ?
O11a Eu C1b 2_555 . 2_545 85.51(13) ?
O11b C1b O12b . . . 122.2(5) ?
C7a C6a C5a . . . 112.0(5) ?
C6a C7a C8a . . . 111.5(5) ?
C6a C7a C2a . . . 109.5(5) ?
C8a C7a C2a . . . 114.5(4) ?
O82a C8a O81a . . . 124.7(5) ?
O82a C8a C7a . . . 116.6(4) ?
O81a C8a C7a . . . 118.6(5) ?
O12a C1a O11a . . . 118.2(4) ?
O12a C1a C2a . . . 121.5(4) ?
O11a C1a C2a . . . 120.3(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447260'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(Tb 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 O7 Tb1'
_chemical_formula_weight         392.1
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.3797(6)
_cell_length_b                   7.7495(4)
_cell_length_c                   12.9729(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.988(2)
_cell_angle_gamma                90
_cell_volume                     1126.70(10)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.075
_cell_measurement_theta_max      33.680
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.3116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             744

_exptl_absorpt_coefficient_mu    6.298
_exptl_crystal_description       palet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4267
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_process_details   sadabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            34257
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         34.01
_diffrn_reflns_theta_full        33.54
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             4435
_reflns_number_gt                3608
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0249
_refine_ls_R_factor_all          0.0297
_refine_ls_wR_factor_ref         0.0259
_refine_ls_goodness_of_fit_ref   1.30
_refine_ls_goodness_of_fit_gt    1.40
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4435
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0011
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Tb -0.1723 4.1537 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb 0.021810(9) 0.530497(12) 0.213793(7) Uani 0.01682(3) 4 1 d . . .
O12a O -0.15510(16) 0.47755(20) 0.08654(13) Uani 0.0266(5) 4 1 d . . .
O82a O -0.10159(17) 0.0026(2) -0.15879(15) Uani 0.0296(6) 4 1 d . . .
O11b O -0.10423(13) 0.78231(19) 0.19237(12) Uani 0.0225(4) 4 1 d . . .
O81a O -0.11215(14) 0.27969(19) -0.11477(12) Uani 0.0260(5) 4 1 d . . .
O1w O 0.10018(15) 0.3609(2) 0.08580(12) Uani 0.0299(5) 4 1 d . . .
O11a O -0.09837(14) 0.2309(2) 0.15758(12) Uani 0.0291(5) 4 1 d . . .
C1b C -0.2152(2) 0.8134(3) 0.18776(18) Uani 0.0263(7) 4 1 d . . .
C6a C -0.3403(3) -0.0131(4) -0.1021(2) Uani 0.0428(10) 4 1 d . . .
C7a C -0.2303(2) 0.0766(3) -0.03947(17) Uani 0.0227(6) 4 1 d . . .
C8a C -0.14200(18) 0.1247(3) -0.10970(16) Uani 0.0204(6) 4 1 d . . .
C5a C -0.4196(3) 0.1104(5) -0.1720(2) Uani 0.0549(11) 4 1 d . . .
O12b O -0.25134(17) 0.9507(2) 0.21636(16) Uani 0.0361(6) 4 1 d . . .
C2a C -0.27190(18) 0.2290(3) 0.02204(16) Uani 0.0207(6) 4 1 d . . .
C1a C -0.16944(19) 0.3173(3) 0.09112(16) Uani 0.0200(6) 4 1 d . . .
C4a C -0.4599(2) 0.2562(4) -0.1093(2) Uani 0.0443(10) 4 1 d . . .
C3a C -0.3540(2) 0.3534(3) -0.04660(18) Uani 0.0306(7) 4 1 d . . .
H1b H -0.27211 0.726009 0.160905 Uiso 0.0316 4 1 d . . .
H6aa H -0.315145 -0.103932 -0.143607 Uiso 0.0514 4 1 d . . .
H6ab H -0.385153 -0.067013 -0.054656 Uiso 0.0514 4 1 d . . .
H7a H -0.187067 -0.000694 0.011263 Uiso 0.0273 4 1 d . . .
H5aa H -0.488019 0.049649 -0.208181 Uiso 0.0658 4 1 d . . .
H5ab H -0.376874 0.15655 -0.223435 Uiso 0.0658 4 1 d . . .
H2a H -0.320164 0.179496 0.068224 Uiso 0.0248 4 1 d . . .
H4aa H -0.508333 0.334836 -0.155639 Uiso 0.0531 4 1 d . . .
H4ab H -0.508952 0.211012 -0.06242 Uiso 0.0531 4 1 d . . .
H3aa H -0.382694 0.438915 -0.003489 Uiso 0.0367 4 1 d . . .
H3ab H -0.310442 0.410425 -0.093852 Uiso 0.0367 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb O12a . . 2.4070(16) ?
Tb O82a . 4_555 2.361(2) ?
Tb O11b . 2_545 2.3801(14) ?
Tb O81a . 3_565 2.3084(16) ?
Tb O1w . . 2.4070(17) ?
Tb O11a . 2_555 2.3346(16) ?
O82a C8a . . 1.270(3) ?
O11b C1b . . 1.277(3) ?
O81a C8a . . 1.253(3) ?
C1b O12b . . 1.221(3) ?
C6a C7a . . 1.535(3) ?
C6a C5a . . 1.506(4) ?
C7a C8a . . 1.516(3) ?
C7a C2a . . 1.545(3) ?
C1a O12a . . 1.256(3) ?
C1a O11a . . 1.266(2) ?
C1a C2a . . 1.506(3) ?
C4a C5a . . 1.509(5) ?
C3a C2a . . 1.519(3) ?
H1b C1b . . 0.96 ?
H6aa C6a . . 0.96 ?
H6ab C6a . . 0.96 ?
H7a C7a . . 0.96 ?
H5aa C5a . . 0.96 ?
H5ab C5a . . 0.96 ?
H2a C2a . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12a Tb O82a . . 4_555 86.18(6) ?
O12a Tb O11b . . 2_545 114.93(5) ?
O12a Tb O81a . . 3_565 97.31(6) ?
O12a Tb O1w . . . 78.45(6) ?
O12a Tb O11a . . 2_555 140.14(6) ?
O82a Tb O11b 4_555 . 2_545 77.50(6) ?
O82a Tb O81a 4_555 . 3_565 146.64(6) ?
O82a Tb O1w 4_555 . . 139.47(6) ?
O82a Tb O11a 4_555 . 2_555 76.44(6) ?
O11b Tb O81a 2_545 . 3_565 128.72(5) ?
O11b Tb O1w 2_545 . . 75.60(5) ?
O11b Tb O11a 2_545 . 2_555 96.13(5) ?
O81a Tb O1w 3_565 . . 73.14(6) ?
O81a Tb O11a 3_565 . 2_555 80.03(6) ?
O1w Tb O11a . . 2_555 136.00(6) ?
O11b C1b O12b . . . 122.2(2) ?
C7a C6a C5a . . . 112.3(2) ?
C6a C7a C8a . . . 111.0(2) ?
C6a C7a C2a . . . 108.94(19) ?
C8a C7a C2a . . . 114.63(18) ?
O82a C8a O81a . . . 124.2(2) ?
O82a C8a C7a . . . 116.97(19) ?
O81a C8a C7a . . . 118.80(19) ?
O12a C1a O11a . . . 118.83(18) ?
O12a C1a C2a . . . 120.99(18) ?
O11a C1a C2a . . . 120.14(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1447261'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         
'1(dY 3+).  1(C8 O4 H10 2-). 1(C1 O2 H1 1-) 1(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C9 H13 Dy1 O7'
_chemical_formula_weight         395.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.407(3)
_cell_length_b                   7.7149(16)
_cell_length_c                   12.942(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.966(10)
_cell_angle_gamma                90
_cell_volume                     1121.7(4)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6182(6) 1 0 0 0 1 0 0 0 1
2 0.3818(6) -1 0 0 0 -1 0 -0.3051 0 1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    8110
_cell_measurement_theta_min      3.086
_cell_measurement_theta_max      26.345
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             748

_exptl_absorpt_coefficient_mu    6.682
_exptl_crystal_description       palet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.612041
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_process_details   twinabs
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            17869
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

_diffrn_reflns_av_sigmaI/netI    0.0581

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             11869
_reflns_number_gt                9714
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_gt          0.0347
_refine_ls_R_factor_all          0.0434
_refine_ls_wR_factor_ref         0.0364
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_goodness_of_fit_gt    1.15
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         11869
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_number_constraints    44
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0355
_refine_ls_shift/su_mean         0.0030
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Dy -0.1892 4.4098 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy 0.021737(15) 0.530601(16) 0.213892(13) Uani 0.01687(5) 4 1 d . . .
O12a O -0.1530(2) 0.4777(3) 0.08731(19) Uani 0.0256(9) 4 1 d . . .
O82a O -0.1041(2) 0.0033(3) -0.1609(2) Uani 0.0299(9) 4 1 d . . .
O11b O -0.10301(19) 0.7824(3) 0.1929(2) Uani 0.0213(8) 4 1 d . . .
O81a O -0.1124(2) 0.2804(3) -0.11598(18) Uani 0.0246(9) 4 1 d . . .
O1w O 0.0997(2) 0.3613(3) 0.08554(19) Uani 0.0294(9) 4 1 d . . .
O11a O -0.0987(2) 0.2276(3) 0.15638(18) Uani 0.0282(9) 4 1 d . . .
C1b C -0.2142(3) 0.8120(4) 0.1877(3) Uani 0.0248(12) 4 1 d . . .
C6a C -0.3407(3) -0.0130(5) -0.1035(4) Uani 0.0427(15) 4 1 d . . .
C7a C -0.2318(3) 0.0758(4) -0.0413(3) Uani 0.0233(13) 4 1 d . . .
C8a C -0.1425(3) 0.1245(4) -0.1111(2) Uani 0.0180(11) 4 1 d . . .
C5a C -0.4208(4) 0.1126(6) -0.1733(4) Uani 0.0572(19) 4 1 d . . .
O12b O -0.2516(2) 0.9498(3) 0.2163(2) Uani 0.0355(9) 4 1 d . . .
C2a C -0.2723(3) 0.2291(4) 0.0221(3) Uani 0.0207(11) 4 1 d . . .
C1a C -0.1686(3) 0.3171(5) 0.0913(3) Uani 0.0207(12) 4 1 d . . .
C4a C -0.4620(3) 0.2608(6) -0.1089(4) Uani 0.0445(16) 4 1 d . . .
C3a C -0.3537(3) 0.3565(5) -0.0461(3) Uani 0.0310(14) 4 1 d . . .
H1b H -0.270247 0.723401 0.160557 Uiso 0.0297 4 1 d . . .
H6aa H -0.31565 -0.10349 -0.145784 Uiso 0.0513 4 1 d . . .
H6ab H -0.38505 -0.068151 -0.056114 Uiso 0.0513 4 1 d . . .
H7a H -0.18933 -0.003219 0.009058 Uiso 0.028 4 1 d . . .
H5aa H -0.488935 0.051681 -0.209797 Uiso 0.0687 4 1 d . . .
H5ab H -0.378612 0.1597 -0.224929 Uiso 0.0687 4 1 d . . .
H2a H -0.320114 0.178982 0.06844 Uiso 0.0248 4 1 d . . .
H4aa H -0.509412 0.340955 -0.155208 Uiso 0.0534 4 1 d . . .
H4ab H -0.51004 0.214583 -0.061394 Uiso 0.0534 4 1 d . . .
H3aa H -0.380755 0.443036 -0.002353 Uiso 0.0372 4 1 d . . .
H3ab H -0.310254 0.412913 -0.093747 Uiso 0.0372 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy O82a . 4_555 2.358(3) ?
Dy O11b . 2_545 2.365(2) ?
Dy O81a . 3_565 2.292(3) ?
Dy O11a . 2_555 2.321(2) ?
O82a C8a . . 1.257(4) ?
O11b C1b . . 1.279(4) ?
O81a C8a . . 1.255(4) ?
C1b O12b . . 1.226(4) ?
C6a C7a . . 1.521(5) ?
C6a C5a . . 1.517(6) ?
C7a C8a . . 1.521(5) ?
C7a C2a . . 1.554(5) ?
C1a O12a . . 1.254(4) ?
C1a O11a . . 1.261(4) ?
C1a C2a . . 1.515(5) ?
C4a C5a . . 1.536(7) ?
C3a C2a . . 1.524(5) ?
H1b C1b . . 0.96 ?
H6aa C6a . . 0.96 ?
H6ab C6a . . 0.96 ?
H7a C7a . . 0.96 ?
H5aa C5a . . 0.96 ?
H5ab C5a . . 0.96 ?
H2a C2a . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O82a Dy O11b 4_555 . 2_545 77.95(9) ?
O82a Dy O81a 4_555 . 3_565 146.82(8) ?
O82a Dy O11a 4_555 . 2_555 76.96(9) ?
O11b Dy O81a 2_545 . 3_565 128.49(8) ?
O11b Dy O11a 2_545 . 2_555 95.48(8) ?
O81a Dy O11a 3_565 . 2_555 80.39(8) ?
O11b C1b O12b . . . 122.2(3) ?
C7a C6a C5a . . . 112.3(3) ?
C6a C7a C8a . . . 111.5(3) ?
C6a C7a C2a . . . 109.4(3) ?
C8a C7a C2a . . . 114.6(3) ?
O82a C8a O81a . . . 124.3(3) ?
O82a C8a C7a . . . 116.7(3) ?
O81a C8a C7a . . . 119.0(3) ?
O12a C1a O11a . . . 119.4(3) ?
O12a C1a C2a . . . 121.4(3) ?
O11a C1a C2a . . . 119.2(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


