# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Nd-Nd
_database_code_depnum_ccdc_archive 'CCDC 1947935'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H7 Nd O9'
_chemical_formula_sum            'C8 H7 Nd O9'
_chemical_formula_weight         391.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Nd'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0897(3)
_cell_length_b                   8.0981(5)
_cell_length_c                   9.2634(5)
_cell_angle_alpha                67.362(5)
_cell_angle_beta                 86.126(4)
_cell_angle_gamma                82.729(4)
_cell_volume                     486.82(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6930
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.201
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11929
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   85.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007   37.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   85.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007   37.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   32.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   88.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007  178.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   35.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -37.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega  -11.00   83.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   55.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -99.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   22.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  -99.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega  -73.00  -22.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  129.0000  -19.1850 51

#__ type_ start__ end____ width___ exp.time_
 11 omega  -73.00  -22.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  129.0000 -158.6132 51

#__ type_ start__ end____ width___ exp.time_
 12 omega  -54.00    7.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007    0.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
 13 omega   -3.00   85.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007   37.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega  -54.00   85.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -       15.7007    0.0000 -180.0000 139

#__ type_ start__ end____ width___ exp.time_
 15 omega  -72.00  -21.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  128.0000   35.7514 51

#__ type_ start__ end____ width___ exp.time_
 16 omega  -71.00  -19.00   1.0000    2.3600
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  126.0000  -89.6809 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0536315000
_diffrn_orient_matrix_UB_12      0.0752543000
_diffrn_orient_matrix_UB_13      -0.0548311000
_diffrn_orient_matrix_UB_21      -0.0398445000
_diffrn_orient_matrix_UB_22      -0.0580753000
_diffrn_orient_matrix_UB_23      -0.0276953000
_diffrn_orient_matrix_UB_31      -0.0755824000
_diffrn_orient_matrix_UB_32      -0.0088680000
_diffrn_orient_matrix_UB_33      0.0557863000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1883
_reflns_number_total             1980
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0178
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0173P)²+0.3392P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0422
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.24396(2) 1.00850(2) 0.86537(2) 0.00981(6) Uani 1 1 d . . . . .
O3 O 0.6187(3) 0.9046(3) 0.9328(3) 0.0152(5) Uani 1 1 d . . . . .
O4 O 0.9267(3) 0.9128(3) 0.8883(3) 0.0148(5) Uani 1 1 d . . . . .
O7 O 0.7651(3) 0.2537(3) 0.8949(3) 0.0187(5) Uani 1 1 d . . . . .
O8 O 1.0569(3) 0.3088(3) 0.7908(3) 0.0186(5) Uani 1 1 d . . . . .
O9 O 0.4594(3) 1.2315(3) 0.7160(3) 0.0246(6) Uani 1 1 d . . . . .
H9A H 0.4915 1.2208 0.6281 0.037 Uiso 1 1 d GR . . . .
H9B H 0.5609 1.2153 0.7685 0.037 Uiso 1 1 d GR . . . .
O1 O 0.3309(3) 0.7757(4) 0.7731(3) 0.0267(6) Uani 1 1 d . . . . .
O6 O 1.1421(3) 0.7658(4) 0.4581(3) 0.0262(6) Uani 1 1 d . . . . .
H6 H 1.2094 0.7069 0.5333 0.039 Uiso 1 1 calc GR . . . .
O5 O 0.8460(3) 0.8838(3) 0.4139(3) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.7689(4) 0.8782(4) 0.8580(4) 0.0112(6) Uani 1 1 d . . . . .
O2 O 0.3989(3) 0.5945(4) 0.6459(3) 0.0274(6) Uani 1 1 d . . . . .
C4 C 0.8840(4) 0.3546(4) 0.8071(4) 0.0130(6) Uani 1 1 d . . . . .
C7 C 0.7487(4) 0.8054(4) 0.7345(4) 0.0115(6) Uani 1 1 d . . . . .
H7 H 0.6842 0.8988 0.6439 0.014 Uiso 1 1 calc R . . . .
C6 C 0.9695(4) 0.7939(4) 0.5068(4) 0.0145(7) Uani 1 1 d . . . . .
C1 C 0.4440(4) 0.6675(4) 0.7338(4) 0.0145(7) Uani 1 1 d . . . . .
C5 C 0.9223(4) 0.7055(4) 0.6787(4) 0.0117(6) Uani 1 1 d . . . . .
H5 H 1.0329 0.6739 0.7458 0.014 Uiso 1 1 calc R . . . .
C3 C 0.8005(4) 0.5449(4) 0.7116(4) 0.0125(6) Uani 1 1 d . . . . .
H3 H 0.7538 0.5496 0.6128 0.015 Uiso 1 1 calc R . . . .
C2 C 0.6445(4) 0.6325(4) 0.7914(4) 0.0121(6) Uani 1 1 d . . . . .
H2 H 0.6479 0.5715 0.9055 0.014 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd1 4.1105(4) 2_577 ?
Nd1 O3 2.524(2) 2_677 ?
Nd1 O3 2.722(2) . ?
Nd1 O4 2.762(2) 2_677 ?
Nd1 O4 2.440(2) 1_455 ?
Nd1 O7 2.415(2) 2_667 ?
Nd1 O8 2.483(2) 1_465 ?
Nd1 O9 2.449(2) . ?
Nd1 O1 2.354(2) . ?
Nd1 O5 2.491(2) 2_676 ?
Nd1 C8 3.029(3) 2_677 ?
O3 Nd1 2.524(2) 2_677 ?
O3 C8 1.272(4) . ?
O4 Nd1 2.440(2) 1_655 ?
O4 Nd1 2.762(2) 2_677 ?
O4 C8 1.262(4) . ?
O7 Nd1 2.415(2) 2_667 ?
O7 C4 1.269(4) . ?
O8 Nd1 2.483(2) 1_645 ?
O8 C4 1.251(4) . ?
O9 H9A 0.8644 . ?
O9 H9B 0.8640 . ?
O1 C1 1.253(4) . ?
O6 H6 0.8200 . ?
O6 C6 1.299(4) . ?
O5 Nd1 2.491(2) 2_676 ?
O5 C6 1.223(4) . ?
C8 Nd1 3.029(3) 2_677 ?
C8 C7 1.497(4) . ?
O2 C1 1.253(4) . ?
C4 C3 1.516(4) . ?
C7 H7 0.9800 . ?
C7 C5 1.556(4) . ?
C7 C2 1.557(4) . ?
C6 C5 1.507(4) . ?
C1 C2 1.506(4) . ?
C5 H5 0.9800 . ?
C5 C3 1.573(4) . ?
C3 H3 0.9800 . ?
C3 C2 1.539(4) . ?
C2 H2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 Nd1 83.49(5) 2_677 2_577 ?
O3 Nd1 Nd1 133.72(5) . 2_577 ?
O3 Nd1 O3 61.90(8) 2_677 . ?
O3 Nd1 O4 48.92(6) 2_677 2_677 ?
O3 Nd1 O4 107.10(6) . 2_677 ?
O3 Nd1 C8 24.37(7) 2_677 2_677 ?
O3 Nd1 C8 84.78(7) . 2_677 ?
O4 Nd1 Nd1 40.64(5) 1_455 2_577 ?
O4 Nd1 Nd1 35.13(4) 2_677 2_577 ?
O4 Nd1 O3 146.26(7) 1_455 . ?
O4 Nd1 O3 123.55(7) 1_455 2_677 ?
O4 Nd1 O4 75.76(7) 1_455 2_677 ?
O4 Nd1 O8 81.64(7) 1_455 1_465 ?
O4 Nd1 O9 146.79(8) 1_455 . ?
O4 Nd1 O5 78.14(8) 1_455 2_676 ?
O4 Nd1 C8 100.08(8) 1_455 2_677 ?
O4 Nd1 C8 24.61(7) 2_677 2_677 ?
O7 Nd1 Nd1 64.34(5) 2_667 2_577 ?
O7 Nd1 O3 75.38(8) 2_667 2_677 ?
O7 Nd1 O3 77.15(7) 2_667 . ?
O7 Nd1 O4 73.24(7) 2_667 1_455 ?
O7 Nd1 O4 67.06(7) 2_667 2_677 ?
O7 Nd1 O8 129.70(8) 2_667 1_465 ?
O7 Nd1 O9 139.87(8) 2_667 . ?
O7 Nd1 O5 140.12(8) 2_667 2_676 ?
O7 Nd1 C8 70.60(8) 2_667 2_677 ?
O8 Nd1 Nd1 68.15(5) 1_465 2_577 ?
O8 Nd1 O3 83.98(8) 1_465 2_677 ?
O8 Nd1 O3 130.79(7) 1_465 . ?
O8 Nd1 O4 64.83(7) 1_465 2_677 ?
O8 Nd1 O5 70.94(8) 1_465 2_676 ?
O8 Nd1 C8 71.96(8) 1_465 2_677 ?
O9 Nd1 Nd1 137.42(6) . 2_577 ?
O9 Nd1 O3 65.00(8) . . ?
O9 Nd1 O3 75.42(8) . 2_677 ?
O9 Nd1 O4 110.90(8) . 2_677 ?
O9 Nd1 O8 73.12(8) . 1_465 ?
O9 Nd1 O5 73.49(8) . 2_676 ?
O9 Nd1 C8 92.36(8) . 2_677 ?
O1 Nd1 Nd1 118.73(6) . 2_577 ?
O1 Nd1 O3 133.21(8) . 2_677 ?
O1 Nd1 O3 74.73(7) . . ?
O1 Nd1 O4 83.91(8) . 1_455 ?
O1 Nd1 O4 144.00(8) . 2_677 ?
O1 Nd1 O7 78.84(9) . 2_667 ?
O1 Nd1 O8 141.23(8) . 1_465 ?
O1 Nd1 O9 102.43(9) . . ?
O1 Nd1 O5 70.95(9) . 2_676 ?
O1 Nd1 C8 146.32(9) . 2_677 ?
O5 Nd1 Nd1 108.60(5) 2_676 2_577 ?
O5 Nd1 O3 117.45(7) 2_676 . ?
O5 Nd1 O3 144.48(8) 2_676 2_677 ?
O5 Nd1 O4 131.03(7) 2_676 2_677 ?
O5 Nd1 C8 142.72(8) 2_676 2_677 ?
C8 Nd1 Nd1 59.54(6) 2_677 2_577 ?
Nd1 O3 Nd1 118.10(8) 2_677 . ?
C8 O3 Nd1 135.90(19) . . ?
C8 O3 Nd1 100.64(18) . 2_677 ?
Nd1 O4 Nd1 104.24(7) 1_655 2_677 ?
C8 O4 Nd1 163.4(2) . 1_655 ?
C8 O4 Nd1 89.64(17) . 2_677 ?
C4 O7 Nd1 139.7(2) . 2_667 ?
C4 O8 Nd1 131.8(2) . 1_645 ?
Nd1 O9 H9A 110.1 . . ?
Nd1 O9 H9B 109.9 . . ?
H9A O9 H9B 108.7 . . ?
C1 O1 Nd1 155.7(2) . . ?
C6 O6 H6 109.5 . . ?
C6 O5 Nd1 143.2(2) . 2_676 ?
O3 C8 Nd1 54.99(15) . 2_677 ?
O3 C8 C7 117.1(3) . . ?
O4 C8 Nd1 65.74(16) . 2_677 ?
O4 C8 O3 120.5(3) . . ?
O4 C8 C7 122.4(3) . . ?
C7 C8 Nd1 170.7(2) . 2_677 ?
O7 C4 C3 114.7(3) . . ?
O8 C4 O7 126.0(3) . . ?
O8 C4 C3 119.3(3) . . ?
C8 C7 H7 110.0 . . ?
C8 C7 C5 121.0(3) . . ?
C8 C7 C2 114.2(3) . . ?
C5 C7 H7 110.0 . . ?
C5 C7 C2 90.2(2) . . ?
C2 C7 H7 110.0 . . ?
O6 C6 C5 118.7(3) . . ?
O5 C6 O6 120.5(3) . . ?
O5 C6 C5 120.7(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 119.8(3) . . ?
C7 C5 H5 113.7 . . ?
C7 C5 C3 88.5(2) . . ?
C6 C5 C7 113.7(3) . . ?
C6 C5 H5 113.7 . . ?
C6 C5 C3 111.3(2) . . ?
C3 C5 H5 113.7 . . ?
C4 C3 C5 119.4(3) . . ?
C4 C3 H3 109.6 . . ?
C4 C3 C2 117.0(3) . . ?
C5 C3 H3 109.6 . . ?
C2 C3 C5 90.2(2) . . ?
C2 C3 H3 109.6 . . ?
C7 C2 H2 111.2 . . ?
C1 C2 C7 113.1(3) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 111.2 . . ?
C3 C2 C7 89.7(2) . . ?
C3 C2 H2 111.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O3 C8 Nd1 151.9(3) . . . 2_677 ?
Nd1 O3 C8 O4 -5.8(3) 2_677 . . . ?
Nd1 O3 C8 O4 146.1(2) . . . . ?
Nd1 O3 C8 C7 174.2(2) 2_677 . . . ?
Nd1 O3 C8 C7 -33.8(4) . . . . ?
Nd1 O4 C8 Nd1 -147.3(7) 1_655 . . 2_677 ?
Nd1 O4 C8 O3 -142.1(6) 1_655 . . . ?
Nd1 O4 C8 O3 5.3(3) 2_677 . . . ?
Nd1 O4 C8 C7 -174.8(3) 2_677 . . . ?
Nd1 O4 C8 C7 37.8(9) 1_655 . . . ?
Nd1 O7 C4 O8 28.5(5) 2_667 . . . ?
Nd1 O7 C4 C3 -153.8(2) 2_667 . . . ?
Nd1 O8 C4 O7 14.3(5) 1_645 . . . ?
Nd1 O8 C4 C3 -163.4(2) 1_645 . . . ?
Nd1 O1 C1 O2 -159.0(4) . . . . ?
Nd1 O1 C1 C2 18.3(8) . . . . ?
Nd1 O5 C6 O6 22.7(6) 2_676 . . . ?
Nd1 O5 C6 C5 -154.0(3) 2_676 . . . ?
O3 C8 C7 C5 -157.9(3) . . . . ?
O3 C8 C7 C2 -52.0(4) . . . . ?
O4 C8 C7 C5 22.1(5) . . . . ?
O4 C8 C7 C2 128.1(3) . . . . ?
O7 C4 C3 C5 144.7(3) . . . . ?
O7 C4 C3 C2 37.7(4) . . . . ?
O8 C4 C3 C5 -37.4(4) . . . . ?
O8 C4 C3 C2 -144.4(3) . . . . ?
O1 C1 C2 C7 -60.1(4) . . . . ?
O1 C1 C2 C3 -163.3(3) . . . . ?
O6 C6 C5 C7 155.6(3) . . . . ?
O6 C6 C5 C3 -106.3(3) . . . . ?
O5 C6 C5 C7 -27.6(4) . . . . ?
O5 C6 C5 C3 70.5(4) . . . . ?
C8 C7 C5 C6 -119.9(3) . . . . ?
C8 C7 C5 C3 127.5(3) . . . . ?
C8 C7 C2 C1 105.2(3) . . . . ?
C8 C7 C2 C3 -133.4(3) . . . . ?
O2 C1 C2 C7 117.3(3) . . . . ?
O2 C1 C2 C3 14.2(5) . . . . ?
C4 C3 C2 C7 132.4(3) . . . . ?
C4 C3 C2 C1 -111.2(3) . . . . ?
C7 C5 C3 C4 -130.4(3) . . . . ?
C7 C5 C3 C2 -8.8(2) . . . . ?
C6 C5 C3 C4 114.7(3) . . . . ?
C6 C5 C3 C2 -123.8(3) . . . . ?
C5 C7 C2 C1 -130.3(3) . . . . ?
C5 C7 C2 C3 -8.9(2) . . . . ?
C5 C3 C2 C7 8.8(2) . . . . ?
C5 C3 C2 C1 125.2(3) . . . . ?
C2 C7 C5 C6 121.4(3) . . . . ?
C2 C7 C5 C3 8.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Pr-Na
_database_code_depnum_ccdc_archive 'CCDC 1947939'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H4 Na O9 Pr'
_chemical_formula_sum            'C8 H6 Na O9 Pr'
_chemical_formula_weight         410.03
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Pr'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.0013(3)
_cell_length_b                   9.0019(3)
_cell_length_c                   14.3067(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1030.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8110
_cell_measurement_theta_min      3.5910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7445
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.407
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   22.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  -99.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -57.00   -7.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -      -16.8725  -19.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00   27.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -99.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   42.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00  -25.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -57.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -74.00  -67.00   1.0000    2.1300
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  131.0000  121.2604 7
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0457268000
_diffrn_orient_matrix_UB_12      -0.0074275000
_diffrn_orient_matrix_UB_13      -0.0422797000
_diffrn_orient_matrix_UB_21      0.0751317000
_diffrn_orient_matrix_UB_22      0.0160281000
_diffrn_orient_matrix_UB_23      0.0242897000
_diffrn_orient_matrix_UB_31      0.0112196000
_diffrn_orient_matrix_UB_32      -0.0767375000
_diffrn_orient_matrix_UB_33      0.0090911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1985
_reflns_number_total             2103
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0076P)²+1.0670P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.03(3) -0.03(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C2(H2), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.09487(4) 0.83841(3) 0.50303(2) 0.00917(9) Uani 1 1 d . . . . .
Na1 Na -0.0469(4) 1.5217(3) 0.67667(19) 0.0271(7) Uani 1 1 d . . . . .
O2 O 0.1866(6) 1.0338(5) 0.3797(3) 0.0204(11) Uani 1 1 d . . . . .
C3 C 0.1971(8) 1.3198(6) 0.2892(4) 0.0091(12) Uani 1 1 d . . . . .
H3 H 0.3023 1.2771 0.3117 0.011 Uiso 1 1 calc R . . . .
O1 O -0.0505(6) 1.0785(5) 0.4520(3) 0.0205(11) Uani 1 1 d . . . . .
O9 O 0.1344(7) 1.3234(6) 0.6423(4) 0.0404(15) Uani 1 1 d . . . . .
C5 C 0.1702(8) 1.4774(6) 0.3310(4) 0.0101(13) Uani 1 1 d . . . . .
H5 H 0.0989 1.5385 0.2906 0.012 Uiso 1 1 calc R . . . .
C2 C 0.0495(8) 1.2645(6) 0.3486(4) 0.0098(13) Uani 1 1 d . . . . .
H2 H -0.0545 1.2699 0.3126 0.012 Uiso 1 1 calc R . . . .
C1 C 0.0630(8) 1.1169(6) 0.3962(4) 0.0118(14) Uani 1 1 d . . . . .
C7 C 0.0678(8) 1.4047(6) 0.4119(4) 0.0113(13) Uani 1 1 d . . . . .
H7 H 0.1406 1.3832 0.4653 0.014 Uiso 1 1 calc R . . . .
O4 O -0.0632(5) 1.5942(4) 0.5019(4) 0.0174(9) Uani 1 1 d . . . . .
O5 O 0.2978(6) 1.6696(5) 0.4222(3) 0.0169(10) Uani 1 1 d . . . . .
O6 O 0.4662(6) 1.5269(5) 0.3398(3) 0.0193(11) Uani 1 1 d . . . . .
C8 C -0.0856(8) 1.4888(6) 0.4435(4) 0.0111(12) Uani 1 1 d . . . . .
O3 O -0.2280(6) 1.4603(5) 0.4119(3) 0.0242(12) Uani 1 1 d . . . . .
C6 C 0.3223(9) 1.5628(7) 0.3638(4) 0.0126(14) Uani 1 1 d . . . . .
O8 O 0.3199(6) 1.3115(5) 0.1371(3) 0.0192(11) Uani 1 1 d . . . . .
O7 O 0.0422(6) 1.2915(5) 0.1486(3) 0.0207(11) Uani 1 1 d . . . . .
C4 C 0.1849(8) 1.3060(6) 0.1837(4) 0.0121(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O2 2.597(4) . ?
Pr1 O1 2.561(4) . ?
Pr1 C1 2.947(6) . ?
Pr1 O4 2.803(4) 3_576 ?
Pr1 O4 2.536(3) 1_545 ?
Pr1 O5 2.507(4) 1_545 ?
Pr1 O5 2.608(4) 3_476 ?
Pr1 O6 2.754(4) 3_476 ?
Pr1 O3 2.603(5) 3_576 ?
Pr1 C6 3.029(7) 3_476 ?
Pr1 O8 2.443(4) 2_575 ?
Pr1 O7 2.467(5) 4_545 ?
Na1 Pr1 4.051(3) 3_476 ?
Na1 Pr1 3.948(3) 1_565 ?
Na1 O2 2.333(6) 3_476 ?
Na1 O9 2.352(6) . ?
Na1 O4 2.587(6) . ?
Na1 O6 2.461(5) 2_585 ?
Na1 O8 2.424(5) 2_585 ?
O2 Na1 2.333(6) 3_576 ?
O2 C1 1.262(7) . ?
C3 H3 0.9800 . ?
C3 C5 1.554(8) . ?
C3 C2 1.539(8) . ?
C3 C4 1.518(8) . ?
O1 C1 1.257(7) . ?
C5 H5 0.9800 . ?
C5 C7 1.562(8) . ?
C5 C6 1.514(9) . ?
C2 H2 0.9800 . ?
C2 C1 1.497(8) . ?
C2 C7 1.560(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.511(8) . ?
O4 Pr1 2.536(3) 1_565 ?
O4 Pr1 2.803(4) 3_476 ?
O4 C8 1.277(7) . ?
O5 Pr1 2.608(4) 3_576 ?
O5 Pr1 2.507(4) 1_565 ?
O5 C6 1.288(7) . ?
O6 Pr1 2.754(4) 3_576 ?
O6 Na1 2.461(5) 2_584 ?
O6 C6 1.244(8) . ?
C8 Pr1 3.089(6) 3_476 ?
C8 O3 1.253(8) . ?
O3 Pr1 2.603(5) 3_476 ?
C6 Pr1 3.029(7) 3_576 ?
O8 Pr1 2.443(4) 2_574 ?
O8 Na1 2.424(5) 2_584 ?
O8 C4 1.270(8) . ?
O7 Pr1 2.467(5) 4 ?
O7 C4 1.253(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 C1 25.33(16) . . ?
O2 Pr1 O4 63.92(15) . 3_576 ?
O2 Pr1 O5 123.73(15) . 3_476 ?
O2 Pr1 O6 111.23(14) . 3_476 ?
O2 Pr1 O3 72.07(16) . 3_576 ?
O2 Pr1 C6 115.59(15) . 3_476 ?
O1 Pr1 O2 50.44(15) . . ?
O1 Pr1 C1 25.16(16) . . ?
O1 Pr1 O4 104.67(13) . 3_576 ?
O1 Pr1 O5 74.12(14) . 3_476 ?
O1 Pr1 O6 72.02(14) . 3_476 ?
O1 Pr1 O3 78.04(15) . 3_576 ?
O1 Pr1 C6 66.71(15) . 3_476 ?
C1 Pr1 C6 90.81(17) . 3_476 ?
O4 Pr1 O2 136.37(16) 1_545 . ?
O4 Pr1 O1 120.23(15) 1_545 . ?
O4 Pr1 C1 83.52(15) 3_576 . ?
O4 Pr1 C1 133.71(16) 1_545 . ?
O4 Pr1 O4 132.38(10) 1_545 3_576 ?
O4 Pr1 O5 61.58(13) 1_545 3_476 ?
O4 Pr1 O6 101.55(14) 1_545 3_476 ?
O4 Pr1 O3 151.40(16) 1_545 3_576 ?
O4 Pr1 C6 84.22(15) 1_545 3_476 ?
O4 Pr1 C6 130.92(16) 3_576 3_476 ?
O5 Pr1 O2 85.06(15) 1_545 . ?
O5 Pr1 O1 132.40(14) 1_545 . ?
O5 Pr1 C1 99.06(16) 3_476 . ?
O5 Pr1 C1 109.41(16) 1_545 . ?
O5 Pr1 O4 78.15(13) 1_545 1_545 ?
O5 Pr1 O4 59.16(12) 1_545 3_576 ?
O5 Pr1 O4 154.95(14) 3_476 3_576 ?
O5 Pr1 O5 139.74(8) 1_545 3_476 ?
O5 Pr1 O6 48.42(13) 3_476 3_476 ?
O5 Pr1 O6 152.34(14) 1_545 3_476 ?
O5 Pr1 O3 106.57(16) 1_545 3_576 ?
O5 Pr1 C6 159.15(15) 1_545 3_476 ?
O5 Pr1 C6 25.01(15) 3_476 3_476 ?
O6 Pr1 C1 90.95(15) 3_476 . ?
O6 Pr1 O4 106.87(14) 3_476 3_576 ?
O6 Pr1 C6 24.25(15) 3_476 3_476 ?
O3 Pr1 C1 72.38(16) 3_576 . ?
O3 Pr1 O4 47.91(14) 3_576 3_576 ?
O3 Pr1 O5 108.88(14) 3_576 3_476 ?
O3 Pr1 O6 61.00(15) 3_576 3_476 ?
O3 Pr1 C6 83.89(17) 3_576 3_476 ?
O8 Pr1 O2 145.96(17) 2_575 . ?
O8 Pr1 O1 144.79(15) 2_575 . ?
O8 Pr1 C1 154.34(16) 2_575 . ?
O8 Pr1 O4 70.44(16) 2_575 1_545 ?
O8 Pr1 O4 82.35(15) 2_575 3_576 ?
O8 Pr1 O5 81.18(15) 2_575 1_545 ?
O8 Pr1 O5 85.23(15) 2_575 3_476 ?
O8 Pr1 O6 72.93(15) 2_575 3_476 ?
O8 Pr1 O3 82.27(15) 2_575 3_576 ?
O8 Pr1 C6 82.49(16) 2_575 3_476 ?
O8 Pr1 O7 136.07(15) 2_575 4_545 ?
O7 Pr1 O2 69.16(16) 4_545 . ?
O7 Pr1 O1 72.06(15) 4_545 . ?
O7 Pr1 C1 69.58(16) 4_545 . ?
O7 Pr1 O4 67.95(16) 4_545 1_545 ?
O7 Pr1 O4 116.66(16) 4_545 3_576 ?
O7 Pr1 O5 77.20(15) 4_545 1_545 ?
O7 Pr1 O5 87.19(15) 4_545 3_476 ?
O7 Pr1 O6 128.82(15) 4_545 3_476 ?
O7 Pr1 O3 140.57(15) 4_545 3_576 ?
O7 Pr1 C6 106.44(17) 4_545 3_476 ?
Pr1 Na1 Pr1 65.13(4) 1_565 3_476 ?
O2 Na1 Pr1 36.94(12) 3_476 3_476 ?
O2 Na1 Pr1 101.51(14) 3_476 1_565 ?
O2 Na1 O9 109.2(2) 3_476 . ?
O2 Na1 O4 70.97(16) 3_476 . ?
O2 Na1 O6 121.99(19) 3_476 2_585 ?
O2 Na1 O8 137.4(2) 3_476 2_585 ?
O9 Na1 Pr1 122.66(17) . 3_476 ?
O9 Na1 Pr1 103.83(17) . 1_565 ?
O9 Na1 O4 91.16(19) . . ?
O9 Na1 O6 84.35(19) . 2_585 ?
O9 Na1 O8 87.6(2) . 2_585 ?
O4 Na1 Pr1 43.34(10) . 3_476 ?
O4 Na1 Pr1 39.12(9) . 1_565 ?
O6 Na1 Pr1 147.45(15) 2_585 3_476 ?
O6 Na1 Pr1 130.52(14) 2_585 1_565 ?
O6 Na1 O4 167.04(19) 2_585 . ?
O8 Na1 Pr1 35.94(11) 2_585 1_565 ?
O8 Na1 Pr1 100.93(13) 2_585 3_476 ?
O8 Na1 O4 69.87(15) 2_585 . ?
O8 Na1 O6 97.74(17) 2_585 2_585 ?
Na1 O2 Pr1 110.38(19) 3_576 . ?
C1 O2 Pr1 93.0(4) . . ?
C1 O2 Na1 155.1(4) . 3_576 ?
C5 C3 H3 110.5 . . ?
C2 C3 H3 110.5 . . ?
C2 C3 C5 88.6(4) . . ?
C4 C3 H3 110.5 . . ?
C4 C3 C5 116.7(5) . . ?
C4 C3 C2 118.3(5) . . ?
C1 O1 Pr1 94.9(4) . . ?
C3 C5 H5 111.5 . . ?
C3 C5 C7 88.6(4) . . ?
C7 C5 H5 111.5 . . ?
C6 C5 C3 118.1(5) . . ?
C6 C5 H5 111.5 . . ?
C6 C5 C7 113.9(5) . . ?
C3 C2 H2 110.2 . . ?
C3 C2 C7 89.2(4) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 110.2 . . ?
C1 C2 C7 116.6(5) . . ?
C7 C2 H2 110.2 . . ?
O2 C1 Pr1 61.6(3) . . ?
O2 C1 C2 119.8(6) . . ?
O1 C1 Pr1 60.0(3) . . ?
O1 C1 O2 121.5(5) . . ?
O1 C1 C2 118.7(5) . . ?
C2 C1 Pr1 175.7(4) . . ?
C5 C7 H7 110.4 . . ?
C2 C7 C5 87.6(4) . . ?
C2 C7 H7 110.4 . . ?
C8 C7 C5 116.0(5) . . ?
C8 C7 C2 120.2(5) . . ?
C8 C7 H7 110.4 . . ?
Pr1 O4 Pr1 107.41(12) 1_565 3_476 ?
Pr1 O4 Na1 100.82(18) 1_565 . ?
Na1 O4 Pr1 97.35(16) . 3_476 ?
C8 O4 Pr1 135.9(4) . 1_565 ?
C8 O4 Pr1 90.4(4) . 3_476 ?
C8 O4 Na1 116.9(3) . . ?
Pr1 O5 Pr1 114.69(15) 1_565 3_576 ?
C6 O5 Pr1 148.2(4) . 1_565 ?
C6 O5 Pr1 96.1(4) . 3_576 ?
Na1 O6 Pr1 139.0(2) 2_584 3_576 ?
C6 O6 Pr1 90.3(4) . 3_576 ?
C6 O6 Na1 123.4(4) . 2_584 ?
C7 C8 Pr1 176.9(4) . 3_476 ?
O4 C8 Pr1 65.2(3) . 3_476 ?
O4 C8 C7 117.0(5) . . ?
O3 C8 Pr1 55.9(3) . 3_476 ?
O3 C8 C7 121.9(5) . . ?
O3 C8 O4 121.1(6) . . ?
C8 O3 Pr1 100.6(4) . 3_476 ?
C5 C6 Pr1 157.3(4) . 3_576 ?
O5 C6 Pr1 58.9(3) . 3_576 ?
O5 C6 C5 117.2(6) . . ?
O6 C6 Pr1 65.4(4) . 3_576 ?
O6 C6 C5 121.7(5) . . ?
O6 C6 O5 120.9(6) . . ?
Na1 O8 Pr1 108.44(19) 2_584 2_574 ?
C4 O8 Pr1 128.9(4) . 2_574 ?
C4 O8 Na1 122.7(4) . 2_584 ?
C4 O7 Pr1 137.6(4) . 4 ?
O8 C4 C3 117.6(6) . . ?
O7 C4 C3 117.7(6) . . ?
O7 C4 O8 124.7(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O9 0.98 2.59 3.419(8) 142.4 .

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O2 C1 O1 -4.7(6) . . . . ?
Pr1 O2 C1 C2 175.4(5) . . . . ?
Pr1 O1 C1 O2 4.8(6) . . . . ?
Pr1 O1 C1 C2 -175.3(5) . . . . ?
Pr1 O4 C8 Pr1 -115.9(5) 1_565 . . 3_476 ?
Pr1 O4 C8 C7 177.6(4) 3_476 . . . ?
Pr1 O4 C8 C7 61.7(7) 1_565 . . . ?
Pr1 O4 C8 O3 -0.3(6) 3_476 . . . ?
Pr1 O4 C8 O3 -116.2(6) 1_565 . . . ?
Pr1 O5 C6 Pr1 -166.1(8) 1_565 . . 3_576 ?
Pr1 O5 C6 C5 154.4(4) 3_576 . . . ?
Pr1 O5 C6 C5 -11.7(10) 1_565 . . . ?
Pr1 O5 C6 O6 -21.8(6) 3_576 . . . ?
Pr1 O5 C6 O6 172.1(5) 1_565 . . . ?
Pr1 O6 C6 C5 -155.5(5) 3_576 . . . ?
Pr1 O6 C6 O5 20.5(6) 3_576 . . . ?
Pr1 O8 C4 C3 138.6(4) 2_574 . . . ?
Pr1 O8 C4 O7 -42.2(8) 2_574 . . . ?
Pr1 O7 C4 C3 156.1(4) 4 . . . ?
Pr1 O7 C4 O8 -23.1(9) 4 . . . ?
Na1 O2 C1 Pr1 -160.6(11) 3_576 . . . ?
Na1 O2 C1 O1 -165.4(7) 3_576 . . . ?
Na1 O2 C1 C2 14.8(14) 3_576 . . . ?
Na1 O4 C8 Pr1 98.5(3) . . . 3_476 ?
Na1 O4 C8 C7 -83.9(5) . . . . ?
Na1 O4 C8 O3 98.2(6) . . . . ?
Na1 O6 C6 Pr1 -155.2(4) 2_584 . . 3_576 ?
Na1 O6 C6 C5 49.2(7) 2_584 . . . ?
Na1 O6 C6 O5 -134.8(5) 2_584 . . . ?
Na1 O8 C4 C3 -38.8(7) 2_584 . . . ?
Na1 O8 C4 O7 140.4(5) 2_584 . . . ?
C3 C5 C7 C2 -18.1(5) . . . . ?
C3 C5 C7 C8 -140.7(5) . . . . ?
C3 C5 C6 Pr1 -85.8(12) . . . 3_576 ?
C3 C5 C6 O5 -159.8(5) . . . . ?
C3 C5 C6 O6 16.4(9) . . . . ?
C3 C2 C1 O2 -7.0(9) . . . . ?
C3 C2 C1 O1 173.1(5) . . . . ?
C3 C2 C7 C5 18.2(5) . . . . ?
C3 C2 C7 C8 137.1(5) . . . . ?
C5 C3 C2 C1 -138.6(5) . . . . ?
C5 C3 C2 C7 -18.3(4) . . . . ?
C5 C3 C4 O8 95.5(7) . . . . ?
C5 C3 C4 O7 -83.8(7) . . . . ?
C5 C7 C8 O4 -82.9(7) . . . . ?
C5 C7 C8 O3 94.9(7) . . . . ?
C2 C3 C5 C7 18.3(5) . . . . ?
C2 C3 C5 C6 134.8(5) . . . . ?
C2 C3 C4 O8 -160.6(5) . . . . ?
C2 C3 C4 O7 20.1(8) . . . . ?
C2 C7 C8 O4 173.8(5) . . . . ?
C2 C7 C8 O3 -8.4(9) . . . . ?
C1 C2 C7 C5 140.5(6) . . . . ?
C1 C2 C7 C8 -100.6(7) . . . . ?
C7 C5 C6 Pr1 16.1(13) . . . 3_576 ?
C7 C5 C6 O5 -57.9(7) . . . . ?
C7 C5 C6 O6 118.3(6) . . . . ?
C7 C2 C1 O2 -112.1(6) . . . . ?
C7 C2 C1 O1 68.0(8) . . . . ?
C7 C8 O3 Pr1 -177.5(4) . . . 3_476 ?
O4 C8 O3 Pr1 0.3(6) . . . 3_476 ?
C6 C5 C7 C2 -138.4(5) . . . . ?
C6 C5 C7 C8 98.9(6) . . . . ?
C4 C3 C5 C7 139.5(5) . . . . ?
C4 C3 C5 C6 -104.0(6) . . . . ?
C4 C3 C2 C1 101.6(7) . . . . ?
C4 C3 C2 C7 -138.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.03(3)
2 -0.03(3)

####################################################################### 
# 
# 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_Tm-Tm
_database_code_depnum_ccdc_archive 'CCDC 1947937'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H8 O13 Tm2'
_chemical_formula_sum            'C12 H8 O13 Tm2'
_chemical_formula_weight         698.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Tm'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.3090(5)
_cell_length_b                   10.8889(3)
_cell_length_c                   17.4148(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.031(3)
_cell_angle_gamma                90
_cell_volume                     3062.32(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0820
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   0.337
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    11.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18259
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   85.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -       15.8569    0.0000   90.0000 138

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   33.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   88.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   88.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -       15.8569 -178.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -87.00   12.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -      -17.0288  -19.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   83.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -       15.8569   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   18.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   22.00   1.0000    2.4050
omega____ theta____ kappa____ phi______ frames
    -      -17.0288  -99.0000   60.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0216450000
_diffrn_orient_matrix_UB_12      0.0486661000
_diffrn_orient_matrix_UB_13      -0.0209793000
_diffrn_orient_matrix_UB_21      -0.0296598000
_diffrn_orient_matrix_UB_22      -0.0003894000
_diffrn_orient_matrix_UB_23      0.0261569000
_diffrn_orient_matrix_UB_31      0.0240964000
_diffrn_orient_matrix_UB_32      0.0433140000
_diffrn_orient_matrix_UB_33      0.0238171000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2851
_reflns_number_total             3131
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0128P)²+7.3592P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0467
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O13(H13A,H13B)
2.b Ternary CH refined with riding coordinates:
 C5(H5), C3(H3), C7(H7), C2(H2), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm2 Tm 0.50056(2) 0.19672(2) -0.06945(2) 0.00937(6) Uani 1 1 d . . . . .
Tm1 Tm 0.28645(2) 0.49409(2) 0.27596(2) 0.01233(7) Uani 1 1 d . . . . .
O5 O 0.4494(2) 0.3705(3) 0.61505(19) 0.0181(7) Uani 1 1 d . . . . .
O6 O 0.3680(2) 0.4092(3) 0.70325(17) 0.0184(7) Uani 1 1 d . . . . .
O10 O 0.2870(2) 0.1637(3) 0.2129(2) 0.0282(9) Uani 1 1 d . . . . .
O8 O 0.1910(2) 0.5488(3) 0.67465(18) 0.0202(8) Uani 1 1 d . . . . .
O11 O 0.4781(2) -0.0063(3) 0.1148(2) 0.0213(8) Uani 1 1 d . . . . .
O1 O 0.2133(2) 0.3897(3) 0.35191(18) 0.0227(8) Uani 1 1 d . . . . .
O7 O 0.1247(2) 0.6025(3) 0.55969(18) 0.0204(8) Uani 1 1 d . . . . .
O2 O 0.1419(2) 0.3252(3) 0.44383(19) 0.0190(8) Uani 1 1 d . . . . .
O4 O 0.4259(2) 0.6503(3) 0.48287(18) 0.0218(8) Uani 1 1 d . . . . .
O13 O 0.4341(2) 0.2098(3) -0.19566(18) 0.0214(8) Uani 1 1 d . . . . .
H13A H 0.4332 0.2848 -0.2113 0.032 Uiso 1 1 d GR . . . .
H13B H 0.3840 0.1839 -0.1978 0.032 Uiso 1 1 d GR . . . .
O3 O 0.3715(2) 0.5583(3) 0.37435(18) 0.0260(9) Uani 1 1 d . . . . .
O9 O 0.3583(2) 0.3296(3) 0.2522(2) 0.0259(9) Uani 1 1 d . . . . .
O12 O 0.5250(2) 0.1575(3) 0.05791(17) 0.0174(7) Uani 1 1 d . . . . .
C5 C 0.3332(3) 0.4977(4) 0.5783(3) 0.0120(10) Uani 1 1 d . . . . .
H5 H 0.3410 0.5849 0.5914 0.014 Uiso 1 1 calc R . . . .
C6 C 0.3877(3) 0.4199(4) 0.6356(3) 0.0132(10) Uani 1 1 d . . . . .
C3 C 0.2391(3) 0.4666(4) 0.5628(2) 0.0125(10) Uani 1 1 d . . . . .
H3 H 0.2304 0.3798 0.5742 0.015 Uiso 1 1 calc R . . . .
C12 C 0.4996(3) 0.1045(4) 0.1141(3) 0.0126(10) Uani 1 1 d . . . . .
C9 C 0.3540(3) 0.2170(4) 0.2363(3) 0.0158(10) Uani 1 1 d . . . . .
C4 C 0.1801(3) 0.5458(4) 0.6008(3) 0.0141(10) Uani 1 1 d . . . . .
C7 C 0.3374(3) 0.4774(4) 0.4911(3) 0.0117(10) Uani 1 1 d . . . . .
H7 H 0.3564 0.3939 0.4822 0.014 Uiso 1 1 calc R . . . .
C2 C 0.2410(3) 0.4839(4) 0.4757(3) 0.0124(10) Uani 1 1 d . . . . .
H2 H 0.2236 0.5675 0.4604 0.015 Uiso 1 1 calc R . . . .
C1 C 0.1952(3) 0.3933(4) 0.4202(3) 0.0135(10) Uani 1 1 d . . . . .
C8 C 0.3829(3) 0.5697(4) 0.4475(3) 0.0151(10) Uani 1 1 d . . . . .
C10 C 0.4339(3) 0.1462(4) 0.2433(2) 0.0121(10) Uani 1 1 d . . . . .
H10 H 0.4225 0.0578 0.2421 0.014 Uiso 1 1 calc R . . . .
C11 C 0.4978(3) 0.1771(4) 0.1879(2) 0.0128(10) Uani 1 1 d . . . . .
H11 H 0.4974 0.2654 0.1769 0.015 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm2 O5 2.250(3) 2_655 ?
Tm2 O11 2.263(3) 5_655 ?
Tm2 O7 2.313(3) 4_545 ?
Tm2 O2 2.297(3) 8 ?
Tm2 O4 2.324(3) 6_565 ?
Tm2 O13 2.315(3) . ?
Tm2 O12 2.239(3) . ?
Tm1 O6 2.225(3) 6_565 ?
Tm1 O10 2.225(3) 4 ?
Tm1 O8 2.233(3) 6_565 ?
Tm1 O1 2.215(3) . ?
Tm1 O3 2.165(3) . ?
Tm1 O9 2.211(3) . ?
O5 Tm2 2.250(3) 2_655 ?
O5 C6 1.236(5) . ?
O6 Tm1 2.225(3) 6_566 ?
O6 C6 1.269(5) . ?
O10 Tm1 2.225(3) 4_545 ?
O10 C9 1.254(6) . ?
O8 Tm1 2.233(3) 6_566 ?
O8 C4 1.273(5) . ?
O11 Tm2 2.263(3) 5_655 ?
O11 C12 1.256(5) . ?
O1 C1 1.265(5) . ?
O7 Tm2 2.313(3) 4 ?
O7 C4 1.237(6) . ?
O2 Tm2 2.297(3) 8_456 ?
O2 C1 1.255(5) . ?
O4 Tm2 2.324(3) 6_566 ?
O4 C8 1.233(6) . ?
O13 H13A 0.8604 . ?
O13 H13B 0.8607 . ?
O3 C8 1.267(5) . ?
O9 C9 1.257(6) . ?
O12 C12 1.255(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.503(6) . ?
C5 C3 1.557(6) . ?
C5 C7 1.545(6) . ?
C3 H3 0.9800 . ?
C3 C4 1.512(6) . ?
C3 C2 1.534(6) . ?
C12 C11 1.512(6) . ?
C9 C10 1.504(6) . ?
C7 H7 0.9800 . ?
C7 C2 1.559(6) . ?
C7 C8 1.515(6) . ?
C2 H2 0.9800 . ?
C2 C1 1.504(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.553(6) . ?
C10 C11 1.555(6) 2_655 ?
C11 C10 1.555(6) 2_655 ?
C11 H11 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Tm2 O11 124.53(12) 2_655 5_655 ?
O5 Tm2 O7 140.10(12) 2_655 4_545 ?
O5 Tm2 O2 73.38(12) 2_655 8 ?
O5 Tm2 O4 76.77(12) 2_655 6_565 ?
O5 Tm2 O13 75.99(12) 2_655 . ?
O11 Tm2 O7 78.42(13) 5_655 4_545 ?
O11 Tm2 O2 74.87(13) 5_655 8 ?
O11 Tm2 O4 155.28(13) 5_655 6_565 ?
O11 Tm2 O13 78.46(12) 5_655 . ?
O7 Tm2 O4 76.87(12) 4_545 6_565 ?
O7 Tm2 O13 78.24(12) 4_545 . ?
O2 Tm2 O7 146.16(12) 8 4_545 ?
O2 Tm2 O4 127.48(12) 8 6_565 ?
O2 Tm2 O13 115.60(12) 8 . ?
O13 Tm2 O4 97.27(12) . 6_565 ?
O12 Tm2 O5 119.15(12) . 2_655 ?
O12 Tm2 O11 98.96(12) . 5_655 ?
O12 Tm2 O7 83.06(12) . 4_545 ?
O12 Tm2 O2 80.99(12) . 8 ?
O12 Tm2 O4 77.22(12) . 6_565 ?
O12 Tm2 O13 161.27(12) . . ?
O6 Tm1 O8 93.17(11) 6_565 6_565 ?
O10 Tm1 O6 91.62(13) 4 6_565 ?
O10 Tm1 O8 85.31(13) 4 6_565 ?
O1 Tm1 O6 175.81(13) . 6_565 ?
O1 Tm1 O10 91.86(14) . 4 ?
O1 Tm1 O8 89.43(12) . 6_565 ?
O3 Tm1 O6 85.97(12) . 6_565 ?
O3 Tm1 O10 87.49(14) . 4 ?
O3 Tm1 O8 172.72(14) . 6_565 ?
O3 Tm1 O1 91.86(12) . . ?
O3 Tm1 O9 96.42(14) . . ?
O9 Tm1 O6 84.41(13) . 6_565 ?
O9 Tm1 O10 174.21(13) . 4 ?
O9 Tm1 O8 90.69(13) . 6_565 ?
O9 Tm1 O1 92.29(13) . . ?
C6 O5 Tm2 144.9(3) . 2_655 ?
C6 O6 Tm1 137.2(3) . 6_566 ?
C9 O10 Tm1 144.2(3) . 4_545 ?
C4 O8 Tm1 140.9(3) . 6_566 ?
C12 O11 Tm2 145.1(3) . 5_655 ?
C1 O1 Tm1 139.6(3) . . ?
C4 O7 Tm2 139.5(3) . 4 ?
C1 O2 Tm2 139.5(3) . 8_456 ?
C8 O4 Tm2 127.4(3) . 6_566 ?
Tm2 O13 H13A 110.2 . . ?
Tm2 O13 H13B 109.6 . . ?
H13A O13 H13B 108.9 . . ?
C8 O3 Tm1 144.6(3) . . ?
C9 O9 Tm1 144.8(3) . . ?
C12 O12 Tm2 145.9(3) . . ?
C6 C5 H5 110.2 . . ?
C6 C5 C3 118.0(4) . . ?
C6 C5 C7 117.9(4) . . ?
C3 C5 H5 110.2 . . ?
C7 C5 H5 110.2 . . ?
C7 C5 C3 88.7(3) . . ?
O5 C6 O6 123.5(4) . . ?
O5 C6 C5 118.8(4) . . ?
O6 C6 C5 117.7(4) . . ?
C5 C3 H3 110.0 . . ?
C4 C3 C5 118.2(4) . . ?
C4 C3 H3 110.0 . . ?
C4 C3 C2 117.7(4) . . ?
C2 C3 C5 89.4(3) . . ?
C2 C3 H3 110.0 . . ?
O11 C12 C11 117.1(4) . . ?
O12 C12 O11 124.8(4) . . ?
O12 C12 C11 118.0(4) . . ?
O10 C9 O9 122.8(5) . . ?
O10 C9 C10 119.6(4) . . ?
O9 C9 C10 117.5(4) . . ?
O8 C4 C3 116.7(4) . . ?
O7 C4 O8 124.0(4) . . ?
O7 C4 C3 119.3(4) . . ?
C5 C7 H7 110.4 . . ?
C5 C7 C2 88.9(3) . . ?
C2 C7 H7 110.4 . . ?
C8 C7 C5 119.4(4) . . ?
C8 C7 H7 110.4 . . ?
C8 C7 C2 115.9(4) . . ?
C3 C2 C7 89.0(3) . . ?
C3 C2 H2 109.7 . . ?
C7 C2 H2 109.7 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 C7 118.7(4) . . ?
C1 C2 H2 109.7 . . ?
O1 C1 C2 117.6(4) . . ?
O2 C1 O1 123.6(4) . . ?
O2 C1 C2 118.8(4) . . ?
O4 C8 O3 124.4(4) . . ?
O4 C8 C7 120.4(4) . . ?
O3 C8 C7 115.2(4) . . ?
C9 C10 H10 110.0 . . ?
C9 C10 C11 118.1(4) . 2_655 ?
C9 C10 C11 119.2(4) . . ?
C11 C10 H10 110.0 . . ?
C11 C10 H10 110.0 2_655 . ?
C11 C10 C11 87.8(3) . 2_655 ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C10 116.4(4) . 2_655 ?
C12 C11 H11 110.3 . . ?
C10 C11 C10 86.9(3) . 2_655 ?
C10 C11 H11 110.3 2_655 . ?
C10 C11 H11 110.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tm2 O5 C6 O6 84.2(7) 2_655 . . . ?
Tm2 O5 C6 C5 -96.4(6) 2_655 . . . ?
Tm2 O11 C12 O12 31.1(9) 5_655 . . . ?
Tm2 O11 C12 C11 -146.3(4) 5_655 . . . ?
Tm2 O7 C4 O8 -18.5(8) 4 . . . ?
Tm2 O7 C4 C3 161.0(3) 4 . . . ?
Tm2 O2 C1 O1 -73.2(6) 8_456 . . . ?
Tm2 O2 C1 C2 107.2(5) 8_456 . . . ?
Tm2 O4 C8 O3 -1.0(7) 6_566 . . . ?
Tm2 O4 C8 C7 -179.3(3) 6_566 . . . ?
Tm2 O12 C12 O11 50.7(8) . . . . ?
Tm2 O12 C12 C11 -132.0(5) . . . . ?
Tm1 O6 C6 O5 162.6(3) 6_566 . . . ?
Tm1 O6 C6 C5 -16.8(7) 6_566 . . . ?
Tm1 O10 C9 O9 -138.0(5) 4_545 . . . ?
Tm1 O10 C9 C10 44.3(8) 4_545 . . . ?
Tm1 O8 C4 O7 -163.1(4) 6_566 . . . ?
Tm1 O8 C4 C3 17.4(7) 6_566 . . . ?
Tm1 O1 C1 O2 171.0(3) . . . . ?
Tm1 O1 C1 C2 -9.4(7) . . . . ?
Tm1 O3 C8 O4 -151.9(4) . . . . ?
Tm1 O3 C8 C7 26.5(8) . . . . ?
Tm1 O9 C9 O10 15.0(9) . . . . ?
Tm1 O9 C9 C10 -167.3(4) . . . . ?
O10 C9 C10 C11 112.3(5) . . . . ?
O10 C9 C10 C11 -143.4(4) . . . 2_655 ?
O11 C12 C11 C10 72.0(6) . . . 2_655 ?
O11 C12 C11 C10 -30.9(6) . . . . ?
O9 C9 C10 C11 -65.5(6) . . . . ?
O9 C9 C10 C11 38.8(6) . . . 2_655 ?
O12 C12 C11 C10 151.5(4) . . . . ?
O12 C12 C11 C10 -105.6(5) . . . 2_655 ?
C5 C3 C4 O8 -60.5(6) . . . . ?
C5 C3 C4 O7 119.9(5) . . . . ?
C5 C3 C2 C7 15.1(3) . . . . ?
C5 C3 C2 C1 137.6(4) . . . . ?
C5 C7 C2 C3 -15.2(3) . . . . ?
C5 C7 C2 C1 -137.6(4) . . . . ?
C5 C7 C8 O4 10.2(7) . . . . ?
C5 C7 C8 O3 -168.3(4) . . . . ?
C6 C5 C3 C4 102.1(5) . . . . ?
C6 C5 C3 C2 -136.4(4) . . . . ?
C6 C5 C7 C2 136.2(4) . . . . ?
C6 C5 C7 C8 -104.4(5) . . . . ?
C3 C5 C6 O5 125.6(5) . . . . ?
C3 C5 C6 O6 -54.9(6) . . . . ?
C3 C5 C7 C2 15.0(3) . . . . ?
C3 C5 C7 C8 134.3(4) . . . . ?
C3 C2 C1 O1 -163.0(4) . . . . ?
C3 C2 C1 O2 16.6(6) . . . . ?
C9 C10 C11 C12 -95.4(5) . . . . ?
C9 C10 C11 C10 145.6(3) . . . 2_655 ?
C4 C3 C2 C7 136.9(4) . . . . ?
C4 C3 C2 C1 -100.6(5) . . . . ?
C7 C5 C6 O5 20.9(6) . . . . ?
C7 C5 C6 O6 -159.6(4) . . . . ?
C7 C5 C3 C4 -136.7(4) . . . . ?
C7 C5 C3 C2 -15.2(3) . . . . ?
C7 C2 C1 O1 -57.0(6) . . . . ?
C7 C2 C1 O2 122.6(5) . . . . ?
C2 C3 C4 O8 -166.0(4) . . . . ?
C2 C3 C4 O7 14.4(6) . . . . ?
C2 C7 C8 O4 114.6(5) . . . . ?
C2 C7 C8 O3 -63.9(5) . . . . ?
C8 C7 C2 C3 -137.6(4) . . . . ?
C8 C7 C2 C1 100.1(5) . . . . ?
C11 C10 C11 C12 143.4(4) 2_655 . . . ?
C11 C10 C11 C10 24.4(4) 2_655 . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Eu-Na
_database_code_depnum_ccdc_archive 'CCDC 1947940'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2019-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H6 Eu Na O9'
_chemical_formula_sum            'C8 H6 Eu Na O9'
_chemical_formula_weight         421.08
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Eu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.9349(4)
_cell_length_b                   8.8716(4)
_cell_length_c                   14.1611(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     996.86(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6800
_cell_measurement_theta_min      3.4310
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.288
_exptl_absorpt_coefficient_mu    6.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.943
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00   83.00   1.0000    3.3700
omega____ theta____ kappa____ phi______ frames
    -       15.7007   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   32.00   1.0000    3.3700
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   88.00   1.0000    3.3700
omega____ theta____ kappa____ phi______ frames
    -       15.7007  178.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   83.00   1.0000    3.3700
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -36.00   52.00   1.0000    3.3700
omega____ theta____ kappa____ phi______ frames
    -      -16.8725   37.0000  -60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0249253000
_diffrn_orient_matrix_UB_12      0.0259436000
_diffrn_orient_matrix_UB_13      -0.0452590000
_diffrn_orient_matrix_UB_21      -0.0136964000
_diffrn_orient_matrix_UB_22      -0.0730606000
_diffrn_orient_matrix_UB_23      -0.0188178000
_diffrn_orient_matrix_UB_31      -0.0847787000
_diffrn_orient_matrix_UB_32      0.0194679000
_diffrn_orient_matrix_UB_33      -0.0102705000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1865
_reflns_number_total             2028
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0119P)²+0.4017P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(2) 0.16(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(O5) = Uanis(O6)
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C5(H5), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.40854(3) 0.83622(3) 0.49762(2) 0.01007(10) Uani 1 1 d . . . . .
O1 O 0.3148(7) 1.0268(5) 0.6205(3) 0.0205(12) Uani 1 1 d . . . . .
O2 O 0.5526(6) 1.0730(5) 0.5469(3) 0.0197(12) Uani 1 1 d . . . . .
C2 C 0.4538(9) 1.2625(7) 0.6518(4) 0.0103(15) Uani 1 1 d . . . . .
H2 H 0.5583 1.2677 0.6885 0.012 Uiso 1 1 calc R . . . .
C7 C 0.3032(8) 1.3178(7) 0.7120(4) 0.0101(14) Uani 1 1 d . . . . .
H7 H 0.1978 1.2736 0.6888 0.012 Uiso 1 1 calc R . . . .
C5 C 0.3303(8) 1.4769(7) 0.6681(4) 0.0098(14) Uani 1 1 d . . . . .
H5 H 0.4009 1.5398 0.7089 0.012 Uiso 1 1 calc R . . . .
C1 C 0.4385(9) 1.1110(7) 0.6046(4) 0.0120(15) Uani 1 1 d . . . . .
O6 O 0.2045(6) 1.6706(5) 0.5756(3) 0.0176(7) Uani 1 1 d . . . . .
O5 O 0.0348(6) 1.5263(5) 0.6579(3) 0.0176(7) Uani 1 1 d . . . . .
C6 C 0.1797(9) 1.5617(8) 0.6347(5) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.4362(9) 1.4024(7) 0.5891(4) 0.0110(14) Uani 1 1 d . . . . .
H3 H 0.3626 1.3786 0.5356 0.013 Uiso 1 1 calc R . . . .
O8 O 0.5595(6) 1.5948(4) 0.4965(4) 0.0219(10) Uani 1 1 d . . . . .
C4 C 0.5862(9) 1.4898(7) 0.5542(4) 0.0131(14) Uani 1 1 d . . . . .
O7 O 0.7315(7) 1.4633(6) 0.5835(4) 0.0253(13) Uani 1 1 d . . . . .
C8 C 0.3156(9) 1.3010(7) 0.8176(5) 0.0116(15) Uani 1 1 d . . . . .
O3 O 0.4587(7) 1.2884(5) 0.8527(3) 0.0198(12) Uani 1 1 d . . . . .
O4 O 0.1793(6) 1.3049(6) 0.8636(3) 0.0208(12) Uani 1 1 d . . . . .
Na1 Na 0.0497(4) 0.9728(4) 0.6790(2) 0.0305(8) Uani 1 1 d . . . . .
O9 O -0.1296(8) 1.1767(7) 0.6446(4) 0.0423(16) Uani 1 1 d . . . . .
H9A H -0.1199 1.2721 0.6436 0.064 Uiso 1 1 d R . . . .
H9B H -0.2215 1.1542 0.6171 0.064 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.538(5) . ?
Eu1 O2 2.492(5) . ?
Eu1 C1 2.880(6) . ?
Eu1 O6 2.450(5) 1_545 ?
Eu1 O6 2.567(5) 3_576 ?
Eu1 O5 2.710(4) 3_576 ?
Eu1 C6 2.993(7) 3_576 ?
Eu1 O8 2.454(4) 1_545 ?
Eu1 O8 2.837(5) 3_476 ?
Eu1 O7 2.541(5) 3_476 ?
Eu1 O3 2.405(5) 4_646 ?
Eu1 O4 2.378(5) 2_574 ?
O1 C1 1.254(8) . ?
O1 Na1 2.311(6) . ?
O2 C1 1.265(8) . ?
C2 H2 0.9800 . ?
C2 C7 1.548(9) . ?
C2 C1 1.506(9) . ?
C2 C3 1.533(8) . ?
C7 H7 0.9800 . ?
C7 C5 1.557(8) . ?
C7 C8 1.506(9) . ?
C5 H5 0.9800 . ?
C5 C6 1.489(9) . ?
C5 C3 1.547(9) . ?
O6 Eu1 2.567(5) 3_476 ?
O6 Eu1 2.450(5) 1_565 ?
O6 C6 1.293(8) . ?
O5 Eu1 2.710(4) 3_476 ?
O5 C6 1.237(8) . ?
O5 Na1 2.451(5) 4_556 ?
C6 Eu1 2.993(7) 3_476 ?
C3 H3 0.9800 . ?
C3 C4 1.504(9) . ?
O8 Eu1 2.837(5) 3_576 ?
O8 Eu1 2.454(4) 1_565 ?
O8 C4 1.257(7) . ?
O8 Na1 2.558(6) 3_576 ?
C4 Eu1 3.076(7) 3_576 ?
C4 O7 1.248(8) . ?
O7 Eu1 2.541(5) 3_576 ?
C8 O3 1.245(8) . ?
C8 O4 1.263(8) . ?
O3 Eu1 2.405(5) 4_656 ?
O4 Eu1 2.378(5) 2_575 ?
O4 Na1 2.426(6) 4_556 ?
Na1 Eu1 3.877(3) 3_466 ?
Na1 O5 2.451(5) 4_546 ?
Na1 O8 2.558(6) 3_476 ?
Na1 O4 2.426(6) 4_546 ?
Na1 O9 2.353(7) . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 C1 25.78(17) . . ?
O1 Eu1 O6 124.09(16) . 3_576 ?
O1 Eu1 O5 111.46(15) . 3_576 ?
O1 Eu1 C6 116.00(18) . 3_576 ?
O1 Eu1 O8 63.25(15) . 3_476 ?
O1 Eu1 O7 71.42(17) . 3_476 ?
O2 Eu1 O1 51.72(16) . . ?
O2 Eu1 C1 25.97(17) . . ?
O2 Eu1 O6 73.34(16) . 3_576 ?
O2 Eu1 O5 71.27(15) . 3_576 ?
O2 Eu1 C6 65.84(17) . 3_576 ?
O2 Eu1 O8 104.93(14) . 3_476 ?
O2 Eu1 O7 77.89(17) . 3_476 ?
C1 Eu1 C6 90.79(19) . 3_576 ?
O6 Eu1 O1 84.09(16) 1_545 . ?
O6 Eu1 O2 133.06(15) 1_545 . ?
O6 Eu1 C1 108.99(17) 1_545 . ?
O6 Eu1 C1 99.02(18) 3_576 . ?
O6 Eu1 O6 140.57(8) 1_545 3_576 ?
O6 Eu1 O5 151.72(14) 1_545 3_576 ?
O6 Eu1 O5 49.03(14) 3_576 3_576 ?
O6 Eu1 C6 159.84(18) 1_545 3_576 ?
O6 Eu1 C6 25.45(17) 3_576 3_576 ?
O6 Eu1 O8 58.05(13) 1_545 3_476 ?
O6 Eu1 O8 155.46(14) 3_576 3_476 ?
O6 Eu1 O8 78.59(15) 1_545 1_545 ?
O6 Eu1 O7 104.96(17) 1_545 3_476 ?
O5 Eu1 C1 90.92(16) 3_576 . ?
O5 Eu1 C6 24.40(16) 3_576 3_576 ?
O5 Eu1 O8 106.72(14) 3_576 3_476 ?
O8 Eu1 O1 136.82(17) 1_545 . ?
O8 Eu1 O2 120.91(17) 1_545 . ?
O8 Eu1 C1 134.59(18) 1_545 . ?
O8 Eu1 C1 83.25(16) 3_476 . ?
O8 Eu1 O6 61.98(15) 1_545 3_576 ?
O8 Eu1 O5 101.94(15) 1_545 3_576 ?
O8 Eu1 C6 130.91(17) 3_476 3_576 ?
O8 Eu1 C6 84.77(17) 1_545 3_576 ?
O8 Eu1 O8 131.68(11) 1_545 3_476 ?
O8 Eu1 O7 151.38(17) 1_545 3_476 ?
O7 Eu1 C1 71.99(17) 3_476 . ?
O7 Eu1 O6 109.86(16) 3_476 3_576 ?
O7 Eu1 O5 61.44(16) 3_476 3_576 ?
O7 Eu1 C6 84.42(18) 3_476 3_576 ?
O7 Eu1 O8 47.37(15) 3_476 3_476 ?
O3 Eu1 O1 69.01(16) 4_646 . ?
O3 Eu1 O2 72.59(16) 4_646 . ?
O3 Eu1 C1 69.50(17) 4_646 . ?
O3 Eu1 O6 87.19(16) 4_646 3_576 ?
O3 Eu1 O6 77.68(16) 4_646 1_545 ?
O3 Eu1 O5 129.35(16) 4_646 3_576 ?
O3 Eu1 C6 106.87(18) 4_646 3_576 ?
O3 Eu1 O8 68.77(18) 4_646 1_545 ?
O3 Eu1 O8 116.08(17) 4_646 3_476 ?
O3 Eu1 O7 139.84(16) 4_646 3_476 ?
O4 Eu1 O1 144.29(18) 2_574 . ?
O4 Eu1 O2 143.33(16) 2_574 . ?
O4 Eu1 C1 152.82(17) 2_574 . ?
O4 Eu1 O6 81.38(17) 2_574 1_545 ?
O4 Eu1 O6 86.19(16) 2_574 3_576 ?
O4 Eu1 O5 72.33(16) 2_574 3_576 ?
O4 Eu1 C6 82.55(19) 2_574 3_576 ?
O4 Eu1 O8 81.43(16) 2_574 3_476 ?
O4 Eu1 O8 71.24(17) 2_574 1_545 ?
O4 Eu1 O7 81.12(16) 2_574 3_476 ?
O4 Eu1 O3 137.64(17) 2_574 4_646 ?
C1 O1 Eu1 92.5(4) . . ?
C1 O1 Na1 154.2(4) . . ?
Na1 O1 Eu1 112.0(2) . . ?
C1 O2 Eu1 94.4(4) . . ?
C7 C2 H2 110.3 . . ?
C1 C2 H2 110.3 . . ?
C1 C2 C7 117.7(6) . . ?
C1 C2 C3 117.3(5) . . ?
C3 C2 H2 110.3 . . ?
C3 C2 C7 89.5(5) . . ?
C2 C7 H7 110.4 . . ?
C2 C7 C5 87.8(5) . . ?
C5 C7 H7 110.4 . . ?
C8 C7 C2 117.7(6) . . ?
C8 C7 H7 110.4 . . ?
C8 C7 C5 118.5(5) . . ?
C7 C5 H5 111.0 . . ?
C6 C5 C7 118.3(6) . . ?
C6 C5 H5 111.0 . . ?
C6 C5 C3 115.0(5) . . ?
C3 C5 C7 88.6(5) . . ?
C3 C5 H5 111.0 . . ?
O1 C1 Eu1 61.7(3) . . ?
O1 C1 O2 121.2(6) . . ?
O1 C1 C2 121.0(6) . . ?
O2 C1 Eu1 59.6(3) . . ?
O2 C1 C2 117.8(6) . . ?
C2 C1 Eu1 174.6(4) . . ?
Eu1 O6 Eu1 115.90(17) 1_565 3_476 ?
C6 O6 Eu1 147.2(4) . 1_565 ?
C6 O6 Eu1 96.0(4) . 3_476 ?
C6 O5 Eu1 90.7(4) . 3_476 ?
C6 O5 Na1 123.7(4) . 4_556 ?
Na1 O5 Eu1 138.8(2) 4_556 3_476 ?
C5 C6 Eu1 158.2(5) . 3_476 ?
O6 C6 Eu1 58.5(3) . 3_476 ?
O6 C6 C5 117.4(6) . . ?
O5 C6 Eu1 64.9(4) . 3_476 ?
O5 C6 C5 122.2(6) . . ?
O5 C6 O6 120.2(6) . . ?
C2 C3 C5 88.7(4) . . ?
C2 C3 H3 109.1 . . ?
C5 C3 H3 109.1 . . ?
C4 C3 C2 122.4(6) . . ?
C4 C3 C5 116.6(5) . . ?
C4 C3 H3 109.1 . . ?
Eu1 O8 Eu1 106.74(14) 1_565 3_576 ?
Eu1 O8 Na1 101.32(19) 1_565 3_576 ?
C4 O8 Eu1 88.7(4) . 3_576 ?
C4 O8 Eu1 136.4(4) . 1_565 ?
C4 O8 Na1 117.6(4) . 3_576 ?
Na1 O8 Eu1 96.26(16) 3_576 3_576 ?
C3 C4 Eu1 174.3(4) . 3_576 ?
O8 C4 Eu1 67.2(4) . 3_576 ?
O8 C4 C3 117.6(6) . . ?
O7 C4 Eu1 53.5(3) . 3_576 ?
O7 C4 C3 121.7(6) . . ?
O7 C4 O8 120.7(6) . . ?
C4 O7 Eu1 103.2(4) . 3_576 ?
O3 C8 C7 117.8(6) . . ?
O3 C8 O4 125.2(6) . . ?
O4 C8 C7 117.0(6) . . ?
C8 O3 Eu1 137.4(4) . 4_656 ?
Eu1 O4 Na1 107.6(2) 2_575 4_556 ?
C8 O4 Eu1 130.4(4) . 2_575 ?
C8 O4 Na1 122.0(4) . 4_556 ?
Eu1 Na1 Eu1 65.13(5) 3_466 . ?
O1 Na1 Eu1 100.27(15) . 3_466 ?
O1 Na1 Eu1 35.81(13) . . ?
O1 Na1 O5 123.1(2) . 4_546 ?
O1 Na1 O8 70.88(17) . 3_476 ?
O1 Na1 O4 136.1(2) . 4_546 ?
O1 Na1 O9 108.5(2) . . ?
O5 Na1 Eu1 148.64(15) 4_546 . ?
O5 Na1 Eu1 131.75(16) 4_546 3_466 ?
O5 Na1 O8 165.7(2) 4_546 3_476 ?
O8 Na1 Eu1 44.53(11) 3_476 . ?
O8 Na1 Eu1 38.37(10) 3_476 3_466 ?
O4 Na1 Eu1 35.79(12) 4_546 3_466 ?
O4 Na1 Eu1 100.75(14) 4_546 . ?
O4 Na1 O5 98.53(19) 4_546 4_546 ?
O4 Na1 O8 68.73(17) 4_546 3_476 ?
O9 Na1 Eu1 103.59(18) . 3_466 ?
O9 Na1 Eu1 121.82(17) . . ?
O9 Na1 O5 83.2(2) . 4_546 ?
O9 Na1 O8 89.8(2) . 3_476 ?
O9 Na1 O4 88.1(2) . 4_546 ?
Na1 O9 H9A 135.6 . . ?
Na1 O9 H9B 115.7 . . ?
H9A O9 H9B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 O3 0.98 2.62 3.244(8) 121.7 4_656
C3 H3 O9 0.98 2.60 3.423(8) 141.8 3_576
O9 H9A O5 0.85 2.58 3.370(8) 156.0 .
O9 H9A O7 0.85 2.23 2.903(8) 135.6 1_455
O9 H9B O2 0.85 2.17 3.019(8) 174.2 1_455

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 -3.9(6) . . . . ?
Eu1 O1 C1 C2 174.6(5) . . . . ?
Eu1 O2 C1 O1 4.0(7) . . . . ?
Eu1 O2 C1 C2 -174.6(5) . . . . ?
Eu1 O6 C6 Eu1 -166.8(8) 1_565 . . 3_476 ?
Eu1 O6 C6 C5 155.3(5) 3_476 . . . ?
Eu1 O6 C6 C5 -11.5(12) 1_565 . . . ?
Eu1 O6 C6 O5 -21.1(7) 3_476 . . . ?
Eu1 O6 C6 O5 172.1(5) 1_565 . . . ?
Eu1 O5 C6 C5 -156.4(6) 3_476 . . . ?
Eu1 O5 C6 O6 19.8(7) 3_476 . . . ?
Eu1 O8 C4 Eu1 -113.2(6) 1_565 . . 3_576 ?
Eu1 O8 C4 C3 63.3(8) 1_565 . . . ?
Eu1 O8 C4 C3 176.5(5) 3_576 . . . ?
Eu1 O8 C4 O7 -1.0(6) 3_576 . . . ?
Eu1 O8 C4 O7 -114.2(7) 1_565 . . . ?
C2 C7 C5 C6 135.1(6) . . . . ?
C2 C7 C5 C3 17.3(5) . . . . ?
C2 C7 C8 O3 21.5(9) . . . . ?
C2 C7 C8 O4 -160.3(6) . . . . ?
C2 C3 C4 O8 173.9(5) . . . . ?
C2 C3 C4 O7 -8.6(9) . . . . ?
C7 C2 C1 O1 -6.4(9) . . . . ?
C7 C2 C1 O2 172.1(5) . . . . ?
C7 C2 C3 C5 17.6(5) . . . . ?
C7 C2 C3 C4 138.6(6) . . . . ?
C7 C5 C6 Eu1 -87.4(13) . . . 3_476 ?
C7 C5 C6 O6 -160.8(6) . . . . ?
C7 C5 C6 O5 15.5(10) . . . . ?
C7 C5 C3 C2 -17.5(5) . . . . ?
C7 C5 C3 C4 -143.4(6) . . . . ?
C7 C8 O3 Eu1 155.2(4) . . . 4_656 ?
C7 C8 O4 Eu1 141.5(5) . . . 2_575 ?
C7 C8 O4 Na1 -37.8(7) . . . 4_556 ?
C5 C7 C8 O3 -82.1(8) . . . . ?
C5 C7 C8 O4 96.1(7) . . . . ?
C5 C3 C4 O8 -79.5(7) . . . . ?
C5 C3 C4 O7 98.1(7) . . . . ?
C1 C2 C7 C5 -138.3(6) . . . . ?
C1 C2 C7 C8 100.4(7) . . . . ?
C1 C2 C3 C5 138.8(6) . . . . ?
C1 C2 C3 C4 -100.1(7) . . . . ?
C6 C5 C3 C2 -138.3(6) . . . . ?
C6 C5 C3 C4 95.8(7) . . . . ?
C3 C2 C7 C5 -17.5(5) . . . . ?
C3 C2 C7 C8 -138.7(6) . . . . ?
C3 C2 C1 O1 -111.5(7) . . . . ?
C3 C2 C1 O2 67.1(8) . . . . ?
C3 C5 C6 Eu1 15.4(15) . . . 3_476 ?
C3 C5 C6 O6 -58.0(8) . . . . ?
C3 C5 C6 O5 118.3(7) . . . . ?
C3 C4 O7 Eu1 -176.3(5) . . . 3_576 ?
O8 C4 O7 Eu1 1.2(7) . . . 3_576 ?
C8 C7 C5 C6 -104.3(7) . . . . ?
C8 C7 C5 C3 137.8(6) . . . . ?
O3 C8 O4 Eu1 -40.4(9) . . . 2_575 ?
O3 C8 O4 Na1 140.2(5) . . . 4_556 ?
O4 C8 O3 Eu1 -22.9(10) . . . 4_656 ?
Na1 O1 C1 Eu1 -162.5(11) . . . . ?
Na1 O1 C1 O2 -166.4(7) . . . . ?
Na1 O1 C1 C2 12.1(14) . . . . ?
Na1 O5 C6 Eu1 -155.8(5) 4_556 . . 3_476 ?
Na1 O5 C6 C5 47.8(9) 4_556 . . . ?
Na1 O5 C6 O6 -136.0(5) 4_556 . . . ?
Na1 O8 C4 Eu1 96.4(3) 3_576 . . 3_576 ?
Na1 O8 C4 C3 -87.1(6) 3_576 . . . ?
Na1 O8 C4 O7 95.3(6) 3_576 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(2)
2 0.16(2)

####################################################################### 
# 
# 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_Tb-Na
_database_code_depnum_ccdc_archive 'CCDC 1947941'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2019-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H6 Na O9 Tb'
_chemical_formula_sum            'C8 H6 Na O9 Tb'
_chemical_formula_weight         428.04
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.9177(5)
_cell_length_b                   8.8354(6)
_cell_length_c                   14.1274(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     988.30(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7360
_cell_measurement_theta_min      3.6780
_shelx_estimated_absorpt_T_max   0.430
_shelx_estimated_absorpt_T_min   0.169
_exptl_absorpt_coefficient_mu    7.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.877
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6087
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -       15.8569   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   85.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -       15.8569   37.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   55.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000    0.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -73.00  -22.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  130.0000   85.0000 51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0652410000
_diffrn_orient_matrix_UB_12      0.0527681000
_diffrn_orient_matrix_UB_13      -0.0097016000
_diffrn_orient_matrix_UB_21      0.0579172000
_diffrn_orient_matrix_UB_22      0.0604912000
_diffrn_orient_matrix_UB_23      0.0061270000
_diffrn_orient_matrix_UB_31      0.0202101000
_diffrn_orient_matrix_UB_32      -0.0029421000
_diffrn_orient_matrix_UB_33      -0.0488679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.001
_reflns_number_gt                1868
_reflns_number_total             2009
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0200P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0506
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87(2) 0.13(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C8) = Uanis(C7) = Uanis(C5) = Uanis(C6) =
Uanis(C3) = Uanis(C4)
4.a Rotating group:
 O9(H9A,H9B)
4.b Ternary CH refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.08965(4) 0.66487(3) 0.50249(2) 0.00777(10) Uani 1 1 d . . . . .
Na1 Na 1.0508(4) 0.4701(4) 0.8201(2) 0.0260(8) Uani 1 1 d . . . . .
O1 O 0.9650(7) 0.5254(6) 0.6576(3) 0.0181(12) Uani 1 1 d . . . . .
C4 C 0.4146(10) 0.4890(7) 0.5535(4) 0.0084(5) Uani 1 1 d . . . . .
C7 C 0.6966(10) 0.3159(7) 0.7116(4) 0.0084(5) Uani 1 1 d . . . . .
H7 H 0.8018 0.2711 0.6882 0.010 Uiso 1 1 calc R . . . .
O9 O 0.6303(9) 0.3236(7) 0.3539(4) 0.0372(16) Uani 1 1 d . . . . .
H9A H 0.5715 0.2436 0.3694 0.056 Uiso 1 1 d GR . . . .
H9B H 0.6973 0.3456 0.4012 0.056 Uiso 1 1 d GR . . . .
O4 O 0.5404(7) 0.2869(5) 0.8539(3) 0.0166(12) Uani 1 1 d . . . . .
C8 C 0.6845(9) 0.3013(7) 0.8170(4) 0.0084(5) Uani 1 1 d . . . . .
C5 C 0.5439(10) 0.2612(7) 0.6526(4) 0.0084(5) Uani 1 1 d . . . . .
H5 H 0.4394 0.2672 0.6896 0.010 Uiso 1 1 calc R . . . .
C3 C 0.5636(9) 0.4016(7) 0.5880(4) 0.0084(5) Uani 1 1 d . . . . .
H3 H 0.6376 0.3770 0.5346 0.010 Uiso 1 1 calc R . . . .
C2 C 0.6686(9) 0.4753(7) 0.6683(4) 0.0084(5) Uani 1 1 d . . . . .
H2 H 0.5974 0.5380 0.7094 0.010 Uiso 1 1 calc R . . . .
C1 C 0.8195(10) 0.5609(7) 0.6346(4) 0.0084(5) Uani 1 1 d . . . . .
O8 O 0.2692(7) 0.4655(5) 0.5811(3) 0.0201(12) Uani 1 1 d . . . . .
O6 O 0.4451(8) 0.0707(5) 0.5465(3) 0.0164(12) Uani 1 1 d . . . . .
C6 C 0.5595(10) 0.1090(7) 0.6047(4) 0.0084(5) Uani 1 1 d . . . . .
O5 O 0.6834(7) 0.0242(5) 0.6197(3) 0.0166(12) Uani 1 1 d . . . . .
O2 O 0.7958(6) 0.6709(5) 0.5743(3) 0.0130(11) Uani 1 1 d . . . . .
O7 O 0.4458(7) 0.5942(5) 0.4945(4) 0.0218(11) Uani 1 1 d . . . . .
O3 O 0.8218(7) 0.3016(6) 0.8636(3) 0.0162(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.701(5) . ?
Tb1 O4 2.376(5) 2_664 ?
Tb1 C1 2.984(7) . ?
Tb1 O8 2.521(5) 1_655 ?
Tb1 O6 2.474(5) 3_556 ?
Tb1 C6 2.865(6) 3_556 ?
Tb1 O5 2.515(5) 3_556 ?
Tb1 O2 2.439(5) 3_566 ?
Tb1 O2 2.538(5) . ?
Tb1 O7 2.891(6) 1_655 ?
Tb1 O7 2.415(4) 3_566 ?
Tb1 O3 2.352(5) 4_756 ?
Na1 Tb1 4.021(3) 2_765 ?
Na1 Tb1 3.846(3) 4_746 ?
Na1 O1 2.443(6) . ?
Na1 O9 2.368(7) 2_665 ?
Na1 O5 2.319(6) 4_756 ?
Na1 O7 2.529(6) 2_665 ?
Na1 O3 2.425(6) . ?
O1 C1 1.238(9) . ?
C4 C3 1.491(10) . ?
C4 O8 1.233(9) . ?
C4 O7 1.273(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.497(8) . ?
C7 C5 1.547(10) . ?
C7 C2 1.551(9) . ?
O9 Na1 2.368(7) 2_664 ?
O9 H9A 0.8738 . ?
O9 H9B 0.8743 . ?
O4 Tb1 2.376(5) 2_665 ?
O4 C8 1.261(9) . ?
C8 O3 1.271(8) . ?
C5 H5 0.9800 . ?
C5 C3 1.548(9) . ?
C5 C6 1.510(9) . ?
C3 H3 0.9800 . ?
C3 C2 1.550(9) . ?
C2 H2 0.9800 . ?
C2 C1 1.492(10) . ?
C1 O2 1.306(8) . ?
O8 Tb1 2.521(5) 1_455 ?
O6 Tb1 2.474(5) 3_456 ?
O6 C6 1.269(8) . ?
C6 Tb1 2.865(6) 3_456 ?
C6 O5 1.252(8) . ?
O5 Tb1 2.514(5) 3_456 ?
O5 Na1 2.319(6) 4_746 ?
O2 Tb1 2.439(5) 3_466 ?
O7 Tb1 2.415(4) 3_466 ?
O7 Tb1 2.891(6) 1_455 ?
O7 Na1 2.529(6) 2_664 ?
O3 Tb1 2.352(5) 4_746 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 C1 24.51(17) . . ?
O1 Tb1 C6 90.76(16) . 3_556 ?
O1 Tb1 O7 106.83(15) . 1_655 ?
O4 Tb1 O1 129.80(18) 2_664 . ?
O4 Tb1 C1 107.27(19) 2_664 . ?
O4 Tb1 O8 139.35(16) 2_664 1_655 ?
O4 Tb1 O6 72.72(16) 2_664 3_556 ?
O4 Tb1 C6 69.41(17) 2_664 3_556 ?
O4 Tb1 O5 68.95(17) 2_664 3_556 ?
O4 Tb1 O2 77.91(17) 2_664 3_566 ?
O4 Tb1 O2 87.25(17) 2_664 . ?
O4 Tb1 O7 115.29(18) 2_664 1_655 ?
O4 Tb1 O7 69.70(18) 2_664 3_566 ?
O8 Tb1 O1 61.96(17) 1_655 . ?
O8 Tb1 C1 85.05(18) 1_655 . ?
O8 Tb1 C6 71.93(18) 1_655 3_556 ?
O8 Tb1 O2 110.81(17) 1_655 . ?
O8 Tb1 O7 46.85(16) 1_655 1_655 ?
O6 Tb1 O1 71.00(15) 3_556 . ?
O6 Tb1 C1 65.45(17) 3_556 . ?
O6 Tb1 O8 78.27(17) 3_556 1_655 ?
O6 Tb1 C6 26.22(19) 3_556 3_556 ?
O6 Tb1 O5 52.08(17) 3_556 3_556 ?
O6 Tb1 O2 72.87(16) 3_556 . ?
O6 Tb1 O7 104.99(16) 3_556 1_655 ?
C6 Tb1 C1 90.63(19) 3_556 . ?
C6 Tb1 O7 83.00(18) 3_556 1_655 ?
O5 Tb1 O1 111.21(15) 3_556 . ?
O5 Tb1 C1 115.89(17) 3_556 . ?
O5 Tb1 O8 70.84(18) 3_556 1_655 ?
O5 Tb1 C6 25.89(18) 3_556 3_556 ?
O5 Tb1 O2 123.98(16) 3_556 . ?
O5 Tb1 O7 62.71(16) 3_556 1_655 ?
O2 Tb1 O1 49.49(15) . . ?
O2 Tb1 O1 151.27(16) 3_566 . ?
O2 Tb1 C1 160.26(16) 3_566 . ?
O2 Tb1 C1 25.77(16) . . ?
O2 Tb1 O8 103.54(18) 3_566 1_655 ?
O2 Tb1 O6 133.29(15) 3_566 3_556 ?
O2 Tb1 C6 98.78(19) . 3_556 ?
O2 Tb1 C6 108.86(18) 3_566 3_556 ?
O2 Tb1 O5 83.82(16) 3_566 3_556 ?
O2 Tb1 O2 141.15(9) 3_566 . ?
O2 Tb1 O7 57.20(14) 3_566 1_655 ?
O2 Tb1 O7 156.09(14) . 1_655 ?
O7 Tb1 O1 102.46(16) 3_566 . ?
O7 Tb1 C1 131.10(17) 1_655 . ?
O7 Tb1 C1 85.54(17) 3_566 . ?
O7 Tb1 O8 150.93(17) 3_566 1_655 ?
O7 Tb1 O6 121.9(2) 3_566 3_556 ?
O7 Tb1 C6 135.62(19) 3_566 3_556 ?
O7 Tb1 O5 137.49(18) 3_566 3_556 ?
O7 Tb1 O2 78.39(16) 3_566 3_566 ?
O7 Tb1 O2 62.77(16) 3_566 . ?
O7 Tb1 O7 130.64(14) 3_566 1_655 ?
O3 Tb1 O1 71.97(17) 4_756 . ?
O3 Tb1 O4 138.38(17) 4_756 2_664 ?
O3 Tb1 C1 82.44(18) 4_756 . ?
O3 Tb1 O8 80.59(16) 4_756 1_655 ?
O3 Tb1 O6 142.68(16) 4_756 3_556 ?
O3 Tb1 C6 152.15(18) 4_756 3_556 ?
O3 Tb1 O5 143.7(2) 4_756 3_556 ?
O3 Tb1 O2 86.61(17) 4_756 . ?
O3 Tb1 O2 81.53(17) 4_756 3_566 ?
O3 Tb1 O7 70.94(18) 4_756 3_566 ?
O3 Tb1 O7 81.47(17) 4_756 1_655 ?
Tb1 Na1 Tb1 65.11(5) 4_746 2_765 ?
O1 Na1 Tb1 149.12(17) . 2_765 ?
O1 Na1 Tb1 132.22(17) . 4_746 ?
O1 Na1 O7 164.4(2) . 2_665 ?
O9 Na1 Tb1 121.87(18) 2_665 2_765 ?
O9 Na1 Tb1 103.5(2) 2_665 4_746 ?
O9 Na1 O1 82.4(2) 2_665 . ?
O9 Na1 O7 89.0(2) 2_665 2_665 ?
O9 Na1 O3 88.2(2) 2_665 . ?
O5 Na1 Tb1 35.30(13) 4_756 2_765 ?
O5 Na1 Tb1 99.67(15) 4_756 4_746 ?
O5 Na1 O1 123.7(2) 4_756 . ?
O5 Na1 O9 108.5(3) 4_756 2_665 ?
O5 Na1 O7 71.31(19) 4_756 2_665 ?
O5 Na1 O3 135.4(2) 4_756 . ?
O7 Na1 Tb1 45.70(14) 2_665 2_765 ?
O7 Na1 Tb1 37.87(11) 2_665 4_746 ?
O3 Na1 Tb1 100.66(15) . 2_765 ?
O3 Na1 Tb1 35.74(12) . 4_746 ?
O3 Na1 O1 98.8(2) . . ?
O3 Na1 O7 67.87(18) . 2_665 ?
Na1 O1 Tb1 138.8(2) . . ?
C1 O1 Tb1 90.6(4) . . ?
C1 O1 Na1 123.8(4) . . ?
O8 C4 C3 123.2(6) . . ?
O8 C4 O7 120.7(7) . . ?
O7 C4 C3 116.0(6) . . ?
C8 C7 H7 110.8 . . ?
C8 C7 C5 117.3(6) . . ?
C8 C7 C2 117.5(5) . . ?
C5 C7 H7 110.8 . . ?
C5 C7 C2 87.7(5) . . ?
C2 C7 H7 110.8 . . ?
Na1 O9 H9A 110.5 2_664 . ?
Na1 O9 H9B 110.5 2_664 . ?
H9A O9 H9B 108.2 . . ?
C8 O4 Tb1 137.7(4) . 2_665 ?
O4 C8 C7 118.6(6) . . ?
O4 C8 O3 124.0(6) . . ?
O3 C8 C7 117.3(6) . . ?
C7 C5 H5 110.9 . . ?
C7 C5 C3 89.3(5) . . ?
C3 C5 H5 110.9 . . ?
C6 C5 C7 117.1(6) . . ?
C6 C5 H5 110.9 . . ?
C6 C5 C3 116.2(5) . . ?
C4 C3 C5 121.9(6) . . ?
C4 C3 H3 109.7 . . ?
C4 C3 C2 116.5(5) . . ?
C5 C3 H3 109.7 . . ?
C5 C3 C2 87.6(5) . . ?
C2 C3 H3 109.7 . . ?
C7 C2 H2 111.2 . . ?
C3 C2 C7 89.1(5) . . ?
C3 C2 H2 111.2 . . ?
C1 C2 C7 118.1(6) . . ?
C1 C2 C3 114.1(5) . . ?
C1 C2 H2 111.2 . . ?
O1 C1 Tb1 64.8(4) . . ?
O1 C1 C2 122.2(6) . . ?
O1 C1 O2 119.6(7) . . ?
C2 C1 Tb1 158.4(4) . . ?
O2 C1 Tb1 57.7(4) . . ?
O2 C1 C2 118.1(6) . . ?
C4 O8 Tb1 105.7(4) . 1_455 ?
C6 O6 Tb1 94.3(4) . 3_456 ?
C5 C6 Tb1 174.7(4) . 3_456 ?
O6 C6 Tb1 59.5(3) . 3_456 ?
O6 C6 C5 118.0(6) . . ?
O5 C6 Tb1 61.2(3) . 3_456 ?
O5 C6 C5 121.4(6) . . ?
O5 C6 O6 120.6(6) . . ?
Na1 O5 Tb1 112.5(2) 4_746 3_456 ?
C6 O5 Tb1 92.9(4) . 3_456 ?
C6 O5 Na1 153.6(5) . 4_746 ?
Tb1 O2 Tb1 116.63(18) 3_466 . ?
C1 O2 Tb1 96.5(4) . . ?
C1 O2 Tb1 146.0(5) . 3_466 ?
Tb1 O7 Tb1 105.59(16) 3_466 1_455 ?
Tb1 O7 Na1 102.1(2) 3_466 2_664 ?
Na1 O7 Tb1 95.55(18) 2_664 1_455 ?
C4 O7 Tb1 136.4(4) . 3_466 ?
C4 O7 Tb1 86.7(4) . 1_455 ?
C4 O7 Na1 118.4(4) . 2_664 ?
Tb1 O3 Na1 107.2(2) 4_746 . ?
C8 O3 Tb1 132.1(4) . 4_746 ?
C8 O3 Na1 120.7(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O1 0.87 2.55 3.354(9) 153.1 3_456
O9 H9B O6 0.87 2.22 3.010(9) 149.6 3_556
C5 H5 O9 0.98 2.65 3.360(10) 129.8 3_456
C3 H3 O9 0.98 2.60 3.420(8) 141.6 .
C2 H2 O4 0.98 2.61 3.228(8) 120.9 4_656

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 156.7(6) . . . . ?
Tb1 O1 C1 O2 -19.0(6) . . . . ?
Tb1 O4 C8 C7 -155.2(5) 2_665 . . . ?
Tb1 O4 C8 O3 26.1(10) 2_665 . . . ?
Tb1 C1 O2 Tb1 167.5(7) . . . 3_466 ?
Tb1 O6 C6 C5 174.7(5) 3_456 . . . ?
Tb1 O6 C6 O5 -3.5(7) 3_456 . . . ?
Tb1 C6 O5 Na1 164.6(11) 3_456 . . 4_746 ?
Na1 O1 C1 Tb1 155.9(5) . . . . ?
Na1 O1 C1 C2 -47.5(8) . . . . ?
Na1 O1 C1 O2 136.8(5) . . . . ?
O1 C1 O2 Tb1 20.4(6) . . . . ?
O1 C1 O2 Tb1 -172.1(5) . . . 3_466 ?
C4 C3 C2 C7 143.5(6) . . . . ?
C4 C3 C2 C1 -95.9(7) . . . . ?
C7 C8 O3 Tb1 -141.7(5) . . . 4_746 ?
C7 C8 O3 Na1 39.8(8) . . . . ?
C7 C5 C3 C4 -138.8(6) . . . . ?
C7 C5 C3 C2 -18.8(5) . . . . ?
C7 C5 C6 O6 -171.2(6) . . . . ?
C7 C5 C6 O5 6.9(9) . . . . ?
C7 C2 C1 Tb1 87.3(13) . . . . ?
C7 C2 C1 O1 -15.7(9) . . . . ?
C7 C2 C1 O2 160.0(5) . . . . ?
O4 C8 O3 Tb1 37.1(10) . . . 4_746 ?
O4 C8 O3 Na1 -141.5(5) . . . . ?
C8 C7 C5 C3 138.7(6) . . . . ?
C8 C7 C5 C6 -102.0(7) . . . . ?
C8 C7 C2 C3 -138.5(6) . . . . ?
C8 C7 C2 C1 104.5(7) . . . . ?
C5 C7 C8 O4 -19.5(9) . . . . ?
C5 C7 C8 O3 159.3(6) . . . . ?
C5 C7 C2 C3 -18.8(5) . . . . ?
C5 C7 C2 C1 -135.8(6) . . . . ?
C5 C3 C2 C7 18.7(5) . . . . ?
C5 C3 C2 C1 139.4(6) . . . . ?
C5 C6 O5 Tb1 -174.7(5) . . . 3_456 ?
C5 C6 O5 Na1 -10.1(14) . . . 4_746 ?
C3 C4 O8 Tb1 176.1(5) . . . 1_455 ?
C3 C4 O7 Tb1 -176.6(5) . . . 1_455 ?
C3 C4 O7 Tb1 -67.3(8) . . . 3_466 ?
C3 C4 O7 Na1 88.9(6) . . . 2_664 ?
C3 C5 C6 O6 -67.5(9) . . . . ?
C3 C5 C6 O5 110.6(7) . . . . ?
C3 C2 C1 Tb1 -15.4(16) . . . . ?
C3 C2 C1 O1 -118.4(7) . . . . ?
C3 C2 C1 O2 57.3(8) . . . . ?
C2 C7 C8 O4 83.0(8) . . . . ?
C2 C7 C8 O3 -98.2(8) . . . . ?
C2 C7 C5 C3 18.8(5) . . . . ?
C2 C7 C5 C6 138.1(6) . . . . ?
C2 C1 O2 Tb1 12.1(11) . . . 3_466 ?
C2 C1 O2 Tb1 -155.4(5) . . . . ?
O8 C4 C3 C5 7.5(9) . . . . ?
O8 C4 C3 C2 -97.3(8) . . . . ?
O8 C4 O7 Tb1 111.0(7) . . . 3_466 ?
O8 C4 O7 Tb1 1.8(6) . . . 1_455 ?
O8 C4 O7 Na1 -92.8(7) . . . 2_664 ?
O6 C6 O5 Tb1 3.5(7) . . . 3_456 ?
O6 C6 O5 Na1 168.0(7) . . . 4_746 ?
C6 C5 C3 C4 101.1(8) . . . . ?
C6 C5 C3 C2 -138.9(7) . . . . ?
O7 C4 C3 C5 -174.3(5) . . . . ?
O7 C4 C3 C2 80.9(7) . . . . ?
O7 C4 O8 Tb1 -2.1(7) . . . 1_455 ?

_olex2_date_sample_data_collection 2010-06-08
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87(2)
2 0.13(2)

####################################################################### 
# 
# 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_Tb-Tb
_database_code_depnum_ccdc_archive 'CCDC 1947936'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H7 O9 Tb'
_chemical_formula_sum            'C8 H7 O9 Tb'
_chemical_formula_weight         406.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Tb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0860(3)
_cell_length_b                   7.9756(3)
_cell_length_c                   9.2021(3)
_cell_angle_alpha                67.832(3)
_cell_angle_beta                 86.055(3)
_cell_angle_gamma                82.820(3)
_cell_volume                     477.71(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9040
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    7.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11396
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -11.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  -99.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -53.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -37.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   14.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -99.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007   77.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega    5.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 14 omega  -70.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  124.0000 -175.5875 25

#__ type_ start__ end____ width___ exp.time_
 15 omega  -74.00  -43.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  131.0000   36.8766 31

#__ type_ start__ end____ width___ exp.time_
 16 omega   -1.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007   57.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega  -25.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -99.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 18 omega  -25.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7007  -99.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega  -74.00  -22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  131.0000   36.8766 52

#__ type_ start__ end____ width___ exp.time_
 20 omega  -84.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  -57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 21 omega  -25.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7944  -99.0000 -150.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0557225000
_diffrn_orient_matrix_UB_12      -0.0832471000
_diffrn_orient_matrix_UB_13      0.0082262000
_diffrn_orient_matrix_UB_21      -0.0840991000
_diffrn_orient_matrix_UB_22      -0.0419496000
_diffrn_orient_matrix_UB_23      0.0052379000
_diffrn_orient_matrix_UB_31      0.0026093000
_diffrn_orient_matrix_UB_32      0.0252910000
_diffrn_orient_matrix_UB_33      -0.0826823000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1880
_reflns_number_total             1938
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0357P)²+0.6157P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0544
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C3(H3), C2(H2), C5(H5)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.76263(2) -0.01251(2) 0.13616(2) 0.00897(8) Uani 1 1 d . . . . .
O7 O 0.2401(4) 0.7496(4) 0.0950(3) 0.0157(6) Uani 1 1 d . . . . .
O3 O 0.3702(4) 0.0981(4) 0.0589(3) 0.0153(6) Uani 1 1 d . . . . .
O4 O 0.0650(4) 0.0807(4) 0.1170(3) 0.0149(6) Uani 1 1 d . . . . .
O8 O -0.0527(4) 0.6966(4) 0.1996(3) 0.0151(6) Uani 1 1 d . . . . .
O9 O 0.5404(4) -0.2222(4) 0.2747(3) 0.0205(6) Uani 1 1 d . . . . .
H9A H 0.5048 -0.2079 0.3609 0.031 Uiso 1 1 d R . . . .
H9B H 0.5921 -0.3321 0.2962 0.031 Uiso 1 1 d R . . . .
O5 O 0.1610(4) 0.1260(4) 0.5881(3) 0.0185(6) Uani 1 1 d . . . . .
O6 O -0.1397(4) 0.2332(5) 0.5453(3) 0.0211(7) Uani 1 1 d . . . . .
H6 H -0.2092 0.2837 0.4699 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.2241(5) 0.1191(5) 0.1408(4) 0.0106(7) Uani 1 1 d . . . . .
O2 O 0.6035(4) 0.4027(4) 0.3560(4) 0.0226(7) Uani 1 1 d . . . . .
C4 C 0.1207(6) 0.6490(5) 0.1849(4) 0.0108(7) Uani 1 1 d . . . . .
C6 C 0.0343(6) 0.2097(5) 0.4956(4) 0.0110(7) Uani 1 1 d . . . . .
C7 C 0.2505(5) 0.1924(5) 0.2657(4) 0.0102(7) Uani 1 1 d . . . . .
H7 H 0.3137 0.0969 0.3561 0.012 Uiso 1 1 calc R . . . .
C3 C 0.2030(5) 0.4596(5) 0.2847(4) 0.0101(7) Uani 1 1 d . . . . .
H3 H 0.2488 0.4597 0.3827 0.012 Uiso 1 1 calc R . . . .
C2 C 0.3597(5) 0.3656(5) 0.2080(4) 0.0100(7) Uani 1 1 d . . . . .
H2 H 0.3595 0.4247 0.0933 0.012 Uiso 1 1 calc R . . . .
C1 C 0.5583(5) 0.3258(5) 0.2685(4) 0.0118(7) Uani 1 1 d . . . . .
C5 C 0.0799(5) 0.2967(5) 0.3215(4) 0.0104(7) Uani 1 1 d . . . . .
H5 H -0.0318 0.3272 0.2555 0.012 Uiso 1 1 calc R . . . .
O1 O 0.6694(4) 0.2124(4) 0.2322(4) 0.0213(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O7 2.356(3) 2_665 ?
Tb1 O3 2.864(3) . ?
Tb1 O3 2.428(3) 2_655 ?
Tb1 O4 2.329(3) 1_655 ?
Tb1 O4 2.759(3) 2_655 ?
Tb1 O8 2.400(3) 1_645 ?
Tb1 O9 2.382(3) . ?
Tb1 O5 2.425(3) 2_656 ?
Tb1 C8 2.968(3) 2_655 ?
Tb1 O1 2.293(3) . ?
O7 Tb1 2.356(3) 2_665 ?
O7 C4 1.272(4) . ?
O3 Tb1 2.428(3) 2_655 ?
O3 C8 1.269(5) . ?
O4 Tb1 2.329(3) 1_455 ?
O4 Tb1 2.759(3) 2_655 ?
O4 C8 1.258(5) . ?
O8 Tb1 2.400(3) 1_465 ?
O8 C4 1.254(5) . ?
O9 H9A 0.8603 . ?
O9 H9B 0.8603 . ?
O5 Tb1 2.425(3) 2_656 ?
O5 C6 1.226(5) . ?
O6 H6 0.8200 . ?
O6 C6 1.302(5) . ?
C8 Tb1 2.968(3) 2_655 ?
C8 C7 1.503(5) . ?
O2 C1 1.259(4) . ?
C4 C3 1.507(5) . ?
C6 C5 1.516(5) . ?
C7 H7 0.9800 . ?
C7 C2 1.564(5) . ?
C7 C5 1.550(5) . ?
C3 H3 0.9800 . ?
C3 C2 1.542(5) . ?
C3 C5 1.573(5) . ?
C2 H2 0.9800 . ?
C2 C1 1.501(5) . ?
C1 O1 1.250(5) . ?
C5 H5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Tb1 O3 74.33(9) 2_665 . ?
O7 Tb1 O3 75.55(9) 2_665 2_655 ?
O7 Tb1 O4 67.09(9) 2_665 2_655 ?
O7 Tb1 O8 130.23(9) 2_665 1_645 ?
O7 Tb1 O9 135.70(10) 2_665 . ?
O7 Tb1 O5 142.11(10) 2_665 2_656 ?
O7 Tb1 C8 70.64(10) 2_665 2_655 ?
O3 Tb1 O3 60.73(10) 2_655 . ?
O3 Tb1 O4 49.69(8) 2_655 2_655 ?
O3 Tb1 C8 24.71(10) 2_655 2_655 ?
O3 Tb1 C8 83.45(9) . 2_655 ?
O4 Tb1 O7 75.19(9) 1_655 2_665 ?
O4 Tb1 O3 124.36(9) 1_655 2_655 ?
O4 Tb1 O3 146.00(9) 1_655 . ?
O4 Tb1 O3 105.71(8) 2_655 . ?
O4 Tb1 O4 75.45(9) 1_655 2_655 ?
O4 Tb1 O8 81.11(9) 1_655 1_645 ?
O4 Tb1 O9 149.11(10) 1_655 . ?
O4 Tb1 O5 79.93(10) 1_655 2_656 ?
O4 Tb1 C8 100.31(10) 1_655 2_655 ?
O4 Tb1 C8 25.04(9) 2_655 2_655 ?
O8 Tb1 O3 130.99(8) 1_645 . ?
O8 Tb1 O3 83.21(10) 1_645 2_655 ?
O8 Tb1 O4 64.84(9) 1_645 2_655 ?
O8 Tb1 O5 71.85(10) 1_645 2_656 ?
O8 Tb1 C8 71.50(10) 1_645 2_655 ?
O9 Tb1 O3 62.87(9) . . ?
O9 Tb1 O3 74.11(10) . 2_655 ?
O9 Tb1 O4 112.96(9) . 2_655 ?
O9 Tb1 O8 76.71(10) . 1_645 ?
O9 Tb1 O5 72.92(10) . 2_656 ?
O9 Tb1 C8 92.79(10) . 2_655 ?
O5 Tb1 O3 142.28(10) 2_656 2_655 ?
O5 Tb1 O3 117.03(9) 2_656 . ?
O5 Tb1 O4 132.62(9) 2_656 2_655 ?
O5 Tb1 C8 142.83(10) 2_656 2_655 ?
O1 Tb1 O7 78.55(11) . 2_665 ?
O1 Tb1 O3 74.35(9) . . ?
O1 Tb1 O3 132.55(10) . 2_655 ?
O1 Tb1 O4 143.74(10) . 2_655 ?
O1 Tb1 O4 85.17(10) . 1_655 ?
O1 Tb1 O8 142.27(10) . 1_645 ?
O1 Tb1 O9 99.45(11) . . ?
O1 Tb1 O5 71.22(11) . 2_656 ?
O1 Tb1 C8 145.92(11) . 2_655 ?
C4 O7 Tb1 138.0(3) . 2_665 ?
Tb1 O3 Tb1 119.27(10) 2_655 . ?
C8 O3 Tb1 131.9(2) . . ?
C8 O3 Tb1 102.2(2) . 2_655 ?
Tb1 O4 Tb1 104.55(9) 1_455 2_655 ?
C8 O4 Tb1 166.7(2) . 1_455 ?
C8 O4 Tb1 86.8(2) . 2_655 ?
C4 O8 Tb1 133.3(2) . 1_465 ?
Tb1 O9 H9A 109.8 . . ?
Tb1 O9 H9B 110.0 . . ?
H9A O9 H9B 108.9 . . ?
C6 O5 Tb1 142.6(3) . 2_656 ?
C6 O6 H6 109.5 . . ?
O3 C8 Tb1 53.07(17) . 2_655 ?
O3 C8 C7 116.9(3) . . ?
O4 C8 Tb1 68.16(19) . 2_655 ?
O4 C8 O3 121.0(3) . . ?
O4 C8 C7 122.0(3) . . ?
C7 C8 Tb1 168.7(2) . 2_655 ?
O7 C4 C3 115.0(3) . . ?
O8 C4 O7 125.7(4) . . ?
O8 C4 C3 119.3(3) . . ?
O5 C6 O6 120.8(3) . . ?
O5 C6 C5 120.4(3) . . ?
O6 C6 C5 118.7(3) . . ?
C8 C7 H7 110.2 . . ?
C8 C7 C2 114.3(3) . . ?
C8 C7 C5 120.0(3) . . ?
C2 C7 H7 110.2 . . ?
C5 C7 H7 110.2 . . ?
C5 C7 C2 90.3(3) . . ?
C4 C3 H3 109.7 . . ?
C4 C3 C2 117.0(3) . . ?
C4 C3 C5 119.0(3) . . ?
C2 C3 H3 109.7 . . ?
C2 C3 C5 90.3(3) . . ?
C5 C3 H3 109.7 . . ?
C7 C2 H2 111.2 . . ?
C3 C2 C7 89.5(3) . . ?
C3 C2 H2 111.2 . . ?
C1 C2 C7 112.5(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2 111.2 . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 O2 123.2(4) . . ?
O1 C1 C2 117.5(3) . . ?
C6 C5 C7 113.4(3) . . ?
C6 C5 C3 111.6(3) . . ?
C6 C5 H5 113.6 . . ?
C7 C5 C3 88.9(3) . . ?
C7 C5 H5 113.6 . . ?
C3 C5 H5 113.6 . . ?
C1 O1 Tb1 157.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O2 0.86 2.60 3.296(4) 138.7 2_656
O9 H9B O2 0.86 1.97 2.781(4) 157.3 1_545
O6 H6 O2 0.82 1.70 2.493(4) 162.5 1_455
C5 H5 O1 0.98 2.46 3.289(5) 141.9 1_455

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O7 C4 O8 -23.7(6) 2_665 . . . ?
Tb1 O7 C4 C3 158.7(3) 2_665 . . . ?
Tb1 O3 C8 Tb1 -150.2(3) . . . 2_655 ?
Tb1 O3 C8 O4 5.8(4) 2_655 . . . ?
Tb1 O3 C8 O4 -144.4(3) . . . . ?
Tb1 O3 C8 C7 -173.9(3) 2_655 . . . ?
Tb1 O3 C8 C7 36.0(5) . . . . ?
Tb1 O4 C8 Tb1 148.8(11) 1_455 . . 2_655 ?
Tb1 O4 C8 O3 -5.0(3) 2_655 . . . ?
Tb1 O4 C8 O3 143.8(9) 1_455 . . . ?
Tb1 O4 C8 C7 174.7(3) 2_655 . . . ?
Tb1 O4 C8 C7 -36.5(13) 1_455 . . . ?
Tb1 O8 C4 O7 -18.5(5) 1_465 . . . ?
Tb1 O8 C4 C3 159.0(2) 1_465 . . . ?
Tb1 O5 C6 O6 -15.6(6) 2_656 . . . ?
Tb1 O5 C6 C5 161.1(3) 2_656 . . . ?
Tb1 C8 C7 C2 22.8(15) 2_655 . . . ?
Tb1 C8 C7 C5 128.4(12) 2_655 . . . ?
O7 C4 C3 C2 -38.2(4) . . . . ?
O7 C4 C3 C5 -145.0(3) . . . . ?
O3 C8 C7 C2 48.7(5) . . . . ?
O3 C8 C7 C5 154.3(3) . . . . ?
O4 C8 C7 C2 -131.0(4) . . . . ?
O4 C8 C7 C5 -25.4(5) . . . . ?
O8 C4 C3 C2 144.1(3) . . . . ?
O8 C4 C3 C5 37.3(5) . . . . ?
O5 C6 C5 C7 30.9(5) . . . . ?
O5 C6 C5 C3 -67.5(5) . . . . ?
O6 C6 C5 C7 -152.3(3) . . . . ?
O6 C6 C5 C3 109.2(4) . . . . ?
C8 C7 C2 C3 131.1(3) . . . . ?
C8 C7 C2 C1 -107.2(4) . . . . ?
C8 C7 C5 C6 120.9(4) . . . . ?
C8 C7 C5 C3 -126.0(3) . . . . ?
O2 C1 O1 Tb1 166.1(5) . . . . ?
C4 C3 C2 C7 -130.6(3) . . . . ?
C4 C3 C2 C1 113.6(4) . . . . ?
C4 C3 C5 C6 -116.3(4) . . . . ?
C4 C3 C5 C7 129.0(3) . . . . ?
C7 C2 C1 O2 -117.9(4) . . . . ?
C7 C2 C1 O1 60.0(4) . . . . ?
C3 C2 C1 O2 -15.1(5) . . . . ?
C3 C2 C1 O1 162.9(3) . . . . ?
C2 C7 C5 C6 -120.5(3) . . . . ?
C2 C7 C5 C3 -7.4(3) . . . . ?
C2 C3 C5 C6 122.3(3) . . . . ?
C2 C3 C5 C7 7.5(3) . . . . ?
C2 C1 O1 Tb1 -11.8(9) . . . . ?
C5 C7 C2 C3 7.6(3) . . . . ?
C5 C7 C2 C1 129.4(3) . . . . ?
C5 C3 C2 C7 -7.5(3) . . . . ?
C5 C3 C2 C1 -123.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Er-Na
_database_code_depnum_ccdc_archive 'CCDC 1947942'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 H10 Er Na O11, H2 O'
_chemical_formula_sum            'C8 H12 Er Na O12'
_chemical_formula_weight         490.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Er'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7130(7)
_cell_length_b                   7.9655(4)
_cell_length_c                   14.7344(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.800(6)
_cell_angle_gamma                90
_cell_volume                     1362.01(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7790
_cell_measurement_theta_min      4.1650
_shelx_estimated_absorpt_T_max   0.475
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    6.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8455
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         3.299
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   55.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   85.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -       15.8569    0.0000  -90.0000 138

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   22.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -      -17.0288  -99.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   13.00   1.0000    1.6250
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -37.0000   90.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0403807000
_diffrn_orient_matrix_UB_12      -0.0439094000
_diffrn_orient_matrix_UB_13      -0.0228624000
_diffrn_orient_matrix_UB_21      0.0123128000
_diffrn_orient_matrix_UB_22      0.0750162000
_diffrn_orient_matrix_UB_23      -0.0226408000
_diffrn_orient_matrix_UB_31      0.0441760000
_diffrn_orient_matrix_UB_32      0.0192043000
_diffrn_orient_matrix_UB_33      0.0364642000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2353
_reflns_number_total             2759
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.320
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.283
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0712P)²+2.6586P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(C1) = Uanis(O1)
3.a Riding coordinates:
 O9(H9A,H9B), O11(H11A,H11B), O10(H10A,H10B), O12(H12A,H12B)
3.b Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.61628(3) 0.43027(4) 0.42020(2) 0.01088(16) Uani 1 1 d . . . . .
Na1 Na 0.9128(3) 0.6725(4) 0.4627(2) 0.0311(8) Uani 1 1 d . . . . .
O2 O 0.5527(4) 0.6341(6) 0.5210(4) 0.0186(7) Uani 1 1 d . . . . .
O7 O 0.4761(4) 0.7234(7) 0.6975(3) 0.0198(12) Uani 1 1 d . . . . .
O5 O 0.9063(5) 1.0855(8) 0.7563(4) 0.0301(15) Uani 1 1 d . . . . .
O1 O 0.7244(4) 0.6940(6) 0.4891(4) 0.0186(7) Uani 1 1 d . . . . .
O4 O 0.7145(5) 1.3210(6) 0.5636(4) 0.0212(12) Uani 1 1 d . . . . .
O3 O 0.6650(5) 1.1458(6) 0.4516(4) 0.0230(12) Uani 1 1 d . . . . .
O9 O 1.0507(7) 0.8330(9) 0.5494(6) 0.061(2) Uani 1 1 d . . . . .
H9A H 1.0547 0.9334 0.5691 0.091 Uiso 1 1 d R . . . .
H9B H 1.0964 0.7773 0.5878 0.091 Uiso 1 1 d R . . . .
O11 O 1.0629(5) 0.5153(8) 0.4086(4) 0.0318(14) Uani 1 1 d . . . . .
H11A H 1.1179 0.5789 0.3980 0.048 Uiso 1 1 d R . . . .
H11B H 1.0235 0.4870 0.3582 0.048 Uiso 1 1 d R . . . .
O10 O 0.9100(6) 0.8594(10) 0.3422(5) 0.0459(19) Uani 1 1 d . . . . .
H10A H 0.9421 0.8174 0.2990 0.069 Uiso 1 1 d R . . . .
H10B H 0.8539 0.9210 0.3198 0.069 Uiso 1 1 d R . . . .
C6 C 0.8073(6) 1.0672(8) 0.7746(5) 0.0100(14) Uani 1 1 d . . . . .
O12 O 0.2756(7) 0.5343(9) 0.2433(6) 0.053(2) Uani 1 1 d . . . . .
H12A H 0.3230 0.5761 0.2861 0.079 Uiso 1 1 d R . . . .
H12B H 0.2982 0.5676 0.1939 0.079 Uiso 1 1 d R . . . .
C3 C 0.6562(6) 0.8588(9) 0.6915(5) 0.0141(15) Uani 1 1 d . . . . .
H3 H 0.7173 0.7756 0.7071 0.017 Uiso 1 1 calc R . . . .
C4 C 0.5548(6) 0.8158(8) 0.7389(5) 0.0132(14) Uani 1 1 d . . . . .
C5 C 0.7090(6) 1.0399(9) 0.6991(5) 0.0132(15) Uani 1 1 d . . . . .
H5 H 0.6481 1.1225 0.7041 0.016 Uiso 1 1 calc R . . . .
C1 C 0.6404(7) 0.7325(9) 0.5276(5) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.7286(6) 1.0224(9) 0.5983(5) 0.0129(14) Uani 1 1 d . . . . .
H7 H 0.8048 0.9754 0.5935 0.015 Uiso 1 1 calc R . . . .
C2 C 0.6354(6) 0.8857(9) 0.5856(5) 0.0120(14) Uani 1 1 d . . . . .
H2 H 0.5602 0.9395 0.5691 0.014 Uiso 1 1 calc R . . . .
C8 C 0.7029(6) 1.1723(9) 0.5342(5) 0.0161(15) Uani 1 1 d . . . . .
O6 O 0.7804(5) 1.0678(6) 0.8561(4) 0.0190(13) Uani 1 1 d . . . . .
O8 O 0.5499(5) 0.8690(7) 0.8183(4) 0.0200(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Na1 3.948(3) . ?
Er1 O2 2.323(5) 3_666 ?
Er1 O2 2.386(5) . ?
Er1 O7 2.273(5) 3_666 ?
Er1 O1 2.588(5) . ?
Er1 O4 2.426(5) 1_545 ?
Er1 O3 2.367(5) 1_545 ?
Er1 C1 2.874(7) . ?
Er1 C8 2.759(8) 1_545 ?
Er1 O6 2.254(6) 4_575 ?
Er1 O8 2.258(5) 4_575 ?
Na1 Na1 3.511(7) 3_766 ?
Na1 O1 2.299(6) . ?
Na1 O9 2.305(8) . ?
Na1 O11 2.402(7) 3_766 ?
Na1 O11 2.383(7) . ?
Na1 H11B 2.6037 . ?
Na1 O10 2.314(8) . ?
Na1 O6 2.806(6) 4_575 ?
O2 Er1 2.323(5) 3_666 ?
O2 C1 1.286(9) . ?
O7 Er1 2.273(5) 3_666 ?
O7 C4 1.269(8) . ?
O5 C6 1.234(9) . ?
O1 C1 1.239(9) . ?
O4 Er1 2.426(5) 1_565 ?
O4 C8 1.262(9) . ?
O3 Er1 2.367(5) 1_565 ?
O3 C8 1.255(9) . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8501 . ?
O11 Na1 2.402(7) 3_766 ?
O11 H11A 0.8503 . ?
O11 H11B 0.8502 . ?
O10 H10A 0.8503 . ?
O10 H10B 0.8500 . ?
C6 C5 1.504(9) . ?
C6 O6 1.284(9) . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8500 . ?
C3 H3 0.9800 . ?
C3 C4 1.497(10) . ?
C3 C5 1.567(9) . ?
C3 C2 1.561(9) . ?
C4 O8 1.252(8) . ?
C5 H5 0.9800 . ?
C5 C7 1.540(10) . ?
C1 C2 1.495(10) . ?
C7 H7 0.9800 . ?
C7 C2 1.535(10) . ?
C7 C8 1.526(10) . ?
C2 H2 0.9800 . ?
C8 Er1 2.759(8) 1_565 ?
O6 Er1 2.254(6) 4_576 ?
O6 Na1 2.806(6) 4_576 ?
O8 Er1 2.258(5) 4_576 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 Na1 145.53(13) 3_666 . ?
O2 Er1 Na1 84.89(13) . . ?
O2 Er1 O2 64.2(2) 3_666 . ?
O2 Er1 O1 51.77(16) . . ?
O2 Er1 O1 115.41(17) 3_666 . ?
O2 Er1 O4 85.61(18) 3_666 1_545 ?
O2 Er1 O4 81.55(18) . 1_545 ?
O2 Er1 O3 84.9(2) 3_666 1_545 ?
O2 Er1 C1 26.3(2) . . ?
O2 Er1 C1 90.3(2) 3_666 . ?
O2 Er1 C8 104.3(2) . 1_545 ?
O2 Er1 C8 82.53(19) 3_666 1_545 ?
O7 Er1 Na1 134.56(14) 3_666 . ?
O7 Er1 O2 133.20(18) 3_666 . ?
O7 Er1 O2 79.87(18) 3_666 3_666 ?
O7 Er1 O1 153.29(18) 3_666 . ?
O7 Er1 O4 126.28(18) 3_666 1_545 ?
O7 Er1 O3 73.20(19) 3_666 1_545 ?
O7 Er1 C1 150.7(2) 3_666 . ?
O7 Er1 C8 99.3(2) 3_666 1_545 ?
O1 Er1 Na1 33.70(13) . . ?
O1 Er1 C1 25.53(19) . . ?
O1 Er1 C8 104.23(19) . 1_545 ?
O4 Er1 Na1 74.59(14) 1_545 . ?
O4 Er1 O1 78.49(17) 1_545 . ?
O4 Er1 C1 79.7(2) 1_545 . ?
O4 Er1 C8 27.22(19) 1_545 1_545 ?
O3 Er1 Na1 104.68(15) 1_545 . ?
O3 Er1 O2 128.08(18) 1_545 . ?
O3 Er1 O1 127.45(16) 1_545 . ?
O3 Er1 O4 54.06(17) 1_545 1_545 ?
O3 Er1 C1 133.72(19) 1_545 . ?
O3 Er1 C8 27.0(2) 1_545 1_545 ?
C1 Er1 Na1 58.97(16) . . ?
C8 Er1 Na1 91.41(15) 1_545 . ?
C8 Er1 C1 106.7(2) 1_545 . ?
O6 Er1 Na1 44.03(14) 4_575 . ?
O6 Er1 O2 167.45(17) 4_575 3_666 ?
O6 Er1 O2 127.72(18) 4_575 . ?
O6 Er1 O7 91.67(19) 4_575 3_666 ?
O6 Er1 O1 76.05(17) 4_575 . ?
O6 Er1 O4 92.10(19) 4_575 1_545 ?
O6 Er1 O3 83.80(19) 4_575 1_545 ?
O6 Er1 C1 101.5(2) 4_575 . ?
O6 Er1 C8 89.8(2) 4_575 1_545 ?
O6 Er1 O8 87.31(19) 4_575 4_575 ?
O8 Er1 Na1 88.61(15) 4_575 . ?
O8 Er1 O2 79.85(19) 4_575 . ?
O8 Er1 O2 99.79(19) 4_575 3_666 ?
O8 Er1 O7 77.79(19) 4_575 3_666 ?
O8 Er1 O1 78.01(18) 4_575 . ?
O8 Er1 O4 155.92(19) 4_575 1_545 ?
O8 Er1 O3 149.32(19) 4_575 1_545 ?
O8 Er1 C1 76.8(2) 4_575 . ?
O8 Er1 C8 175.8(2) 4_575 1_545 ?
Er1 Na1 H11B 97.3 . . ?
Na1 Na1 Er1 97.41(13) 3_766 . ?
Na1 Na1 H11B 54.9 3_766 . ?
O1 Na1 Er1 38.65(13) . . ?
O1 Na1 Na1 122.4(2) . 3_766 ?
O1 Na1 O9 118.8(3) . . ?
O1 Na1 O11 149.9(3) . . ?
O1 Na1 O11 85.8(2) . 3_766 ?
O1 Na1 H11B 135.1 . . ?
O1 Na1 O10 99.7(2) . . ?
O1 Na1 O6 71.03(19) . 4_575 ?
O9 Na1 Er1 153.4(3) . . ?
O9 Na1 Na1 85.8(2) . 3_766 ?
O9 Na1 O11 89.0(3) . . ?
O9 Na1 O11 84.8(3) . 3_766 ?
O9 Na1 H11B 105.9 . . ?
O9 Na1 O10 90.2(3) . . ?
O9 Na1 O6 168.7(3) . 4_575 ?
O11 Na1 Er1 80.09(18) 3_766 . ?
O11 Na1 Er1 111.3(2) . . ?
O11 Na1 Na1 43.01(17) . 3_766 ?
O11 Na1 Na1 42.58(17) 3_766 3_766 ?
O11 Na1 O11 85.6(2) . 3_766 ?
O11 Na1 H11B 19.0 . . ?
O11 Na1 H11B 95.6 3_766 . ?
O11 Na1 O6 90.8(2) 3_766 4_575 ?
O11 Na1 O6 80.3(2) . 4_575 ?
O10 Na1 Er1 105.8(2) . . ?
O10 Na1 Na1 133.7(2) . 3_766 ?
O10 Na1 O11 90.9(3) . . ?
O10 Na1 O11 173.9(3) . 3_766 ?
O10 Na1 H11B 82.4 . . ?
O10 Na1 O6 93.5(3) . 4_575 ?
O6 Na1 Er1 33.94(13) 4_575 . ?
O6 Na1 Na1 83.98(17) 4_575 3_766 ?
O6 Na1 H11B 64.1 4_575 . ?
Er1 O2 Er1 115.8(2) 3_666 . ?
C1 O2 Er1 98.6(4) . . ?
C1 O2 Er1 145.0(5) . 3_666 ?
C4 O7 Er1 156.7(5) . 3_666 ?
Na1 O1 Er1 107.7(2) . . ?
C1 O1 Er1 90.3(4) . . ?
C1 O1 Na1 159.4(5) . . ?
C8 O4 Er1 91.2(4) . 1_565 ?
C8 O3 Er1 94.2(4) . 1_565 ?
Na1 O9 H9A 135.4 . . ?
Na1 O9 H9B 114.2 . . ?
H9A O9 H9B 105.3 . . ?
Na1 O11 Na1 94.4(2) . 3_766 ?
Na1 O11 H11A 111.1 . . ?
Na1 O11 H11A 120.3 3_766 . ?
Na1 O11 H11B 95.4 . . ?
Na1 O11 H11B 121.1 3_766 . ?
H11A O11 H11B 109.4 . . ?
Na1 O10 H10A 111.1 . . ?
Na1 O10 H10B 126.8 . . ?
H10A O10 H10B 109.5 . . ?
O5 C6 C5 120.3(7) . . ?
O5 C6 O6 124.1(7) . . ?
O6 C6 C5 115.6(6) . . ?
H12A O12 H12B 105.3 . . ?
C4 C3 H3 109.7 . . ?
C4 C3 C5 120.5(6) . . ?
C4 C3 C2 118.2(6) . . ?
C5 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C2 C3 C5 87.2(5) . . ?
O7 C4 C3 118.6(6) . . ?
O8 C4 O7 121.5(7) . . ?
O8 C4 C3 119.9(6) . . ?
C6 C5 C3 116.2(5) . . ?
C6 C5 H5 109.8 . . ?
C6 C5 C7 121.8(6) . . ?
C3 C5 H5 109.8 . . ?
C7 C5 C3 87.5(5) . . ?
C7 C5 H5 109.8 . . ?
O2 C1 Er1 55.2(4) . . ?
O2 C1 C2 116.6(7) . . ?
O1 C1 Er1 64.2(4) . . ?
O1 C1 O2 119.3(7) . . ?
O1 C1 C2 124.0(7) . . ?
C2 C1 Er1 171.8(5) . . ?
C5 C7 H7 111.1 . . ?
C2 C7 C5 89.2(5) . . ?
C2 C7 H7 111.1 . . ?
C8 C7 C5 118.9(6) . . ?
C8 C7 H7 111.1 . . ?
C8 C7 C2 113.7(6) . . ?
C3 C2 H2 108.6 . . ?
C1 C2 C3 116.5(6) . . ?
C1 C2 C7 124.5(6) . . ?
C1 C2 H2 108.6 . . ?
C7 C2 C3 87.9(5) . . ?
C7 C2 H2 108.6 . . ?
O4 C8 Er1 61.5(4) . 1_565 ?
O4 C8 C7 121.3(6) . . ?
O3 C8 Er1 58.8(4) . 1_565 ?
O3 C8 O4 119.8(7) . . ?
O3 C8 C7 118.8(6) . . ?
C7 C8 Er1 169.9(5) . 1_565 ?
Er1 O6 Na1 102.0(2) 4_576 4_576 ?
C6 O6 Er1 136.4(5) . 4_576 ?
C6 O6 Na1 109.5(4) . 4_576 ?
C4 O8 Er1 143.6(5) . 4_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O10 0.85 2.11 2.927(11) 160.7 3_776
O9 H9B O6 0.85 2.29 3.093(9) 158.7 2_746
O11 H11A O4 0.85 2.12 2.893(8) 150.6 3_776
O11 H11B O5 0.85 1.98 2.815(8) 168.3 4_575
O10 H10A O5 0.85 2.19 2.788(9) 126.9 3_776
O10 H10B O12 0.85 1.90 2.740(10) 171.8 2_655
O12 H12A O4 0.85 2.46 3.057(11) 128.4 3_676
O12 H12B O3 0.85 2.33 3.173(10) 171.9 2_645
C3 H3 O12 0.98 2.57 3.340(10) 135.2 3_666
C5 H5 O7 0.98 2.33 3.171(9) 143.1 2_656

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er1 O2 C1 Er1 169.0(9) 3_666 . . . ?
Er1 O2 C1 O1 165.5(5) 3_666 . . . ?
Er1 O2 C1 O1 -3.5(8) . . . . ?
Er1 O2 C1 C2 178.8(5) . . . . ?
Er1 O2 C1 C2 -12.2(12) 3_666 . . . ?
Er1 O7 C4 C3 -2.9(17) 3_666 . . . ?
Er1 O7 C4 O8 178.1(9) 3_666 . . . ?
Er1 O1 C1 O2 3.2(7) . . . . ?
Er1 O1 C1 C2 -179.3(7) . . . . ?
Er1 O4 C8 O3 8.2(7) 1_565 . . . ?
Er1 O4 C8 C7 -168.8(6) 1_565 . . . ?
Er1 O3 C8 O4 -8.4(8) 1_565 . . . ?
Er1 O3 C8 C7 168.6(6) 1_565 . . . ?
Na1 O1 C1 Er1 -150.8(15) . . . . ?
Na1 O1 C1 O2 -147.6(11) . . . . ?
Na1 O1 C1 C2 29.9(19) . . . . ?
O2 C1 C2 C3 76.0(8) . . . . ?
O2 C1 C2 C7 -176.9(6) . . . . ?
O7 C4 O8 Er1 -158.9(6) . . . 4_576 ?
O5 C6 C5 C3 108.4(8) . . . . ?
O5 C6 C5 C7 4.0(10) . . . . ?
O5 C6 O6 Er1 171.3(5) . . . 4_576 ?
O5 C6 O6 Na1 -54.8(8) . . . 4_576 ?
O1 C1 C2 C3 -101.6(9) . . . . ?
O1 C1 C2 C7 5.5(11) . . . . ?
C6 C5 C7 C2 141.0(6) . . . . ?
C6 C5 C7 C8 -102.1(8) . . . . ?
C3 C4 O8 Er1 22.2(12) . . . 4_576 ?
C3 C5 C7 C2 21.5(5) . . . . ?
C3 C5 C7 C8 138.4(6) . . . . ?
C4 C3 C5 C6 93.0(8) . . . . ?
C4 C3 C5 C7 -142.5(6) . . . . ?
C4 C3 C2 C1 -87.4(8) . . . . ?
C4 C3 C2 C7 144.6(6) . . . . ?
C5 C6 O6 Er1 -9.5(9) . . . 4_576 ?
C5 C6 O6 Na1 124.4(5) . . . 4_576 ?
C5 C3 C4 O7 140.0(7) . . . . ?
C5 C3 C4 O8 -41.1(9) . . . . ?
C5 C3 C2 C1 149.2(6) . . . . ?
C5 C3 C2 C7 21.2(5) . . . . ?
C5 C7 C2 C3 -21.6(5) . . . . ?
C5 C7 C2 C1 -142.7(7) . . . . ?
C5 C7 C8 Er1 -73(3) . . . 1_565 ?
C5 C7 C8 O4 30.7(10) . . . . ?
C5 C7 C8 O3 -146.3(7) . . . . ?
C2 C3 C4 O7 35.4(9) . . . . ?
C2 C3 C4 O8 -145.7(7) . . . . ?
C2 C3 C5 C6 -145.6(6) . . . . ?
C2 C3 C5 C7 -21.1(5) . . . . ?
C2 C7 C8 Er1 30(3) . . . 1_565 ?
C2 C7 C8 O4 133.7(7) . . . . ?
C2 C7 C8 O3 -43.3(9) . . . . ?
C8 C7 C2 C3 -143.0(6) . . . . ?
C8 C7 C2 C1 95.9(8) . . . . ?
O6 C6 C5 C3 -70.9(8) . . . . ?
O6 C6 C5 C7 -175.3(6) . . . . ?

_olex2_date_sample_data_collection 2010-04-01
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Yb-Yb
_database_code_depnum_ccdc_archive 'CCDC 1947938'
loop_
_audit_author_name
_audit_author_address
'Qi-Bing Bo'
;university of Jinan
China
;
_audit_update_record             
;
2019-08-19 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H8 O13 Yb2'
_chemical_formula_sum            'C12 H8 O13 Yb2'
_chemical_formula_weight         706.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Yb'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.2968(7)
_cell_length_b                   10.8916(5)
_cell_length_c                   17.3658(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.967(4)
_cell_angle_gamma                90
_cell_volume                     3052.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8860
_cell_measurement_theta_min      3.8890
_shelx_estimated_absorpt_T_max   0.279
_shelx_estimated_absorpt_T_min   0.079
_exptl_absorpt_coefficient_mu    12.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18298
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.142
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -53.00   85.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       15.8569    0.0000  -60.0000 138

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   33.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   22.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  -99.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   54.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.9507   19.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   55.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   48.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -99.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   83.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       15.8569   57.0000   60.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0248512000
_diffrn_orient_matrix_UB_12      -0.0164916000
_diffrn_orient_matrix_UB_13      -0.0288210000
_diffrn_orient_matrix_UB_21      0.0341231000
_diffrn_orient_matrix_UB_22      0.0315289000
_diffrn_orient_matrix_UB_23      0.0208987000
_diffrn_orient_matrix_UB_31      0.0122361000
_diffrn_orient_matrix_UB_32      -0.0545910000
_diffrn_orient_matrix_UB_33      0.0207767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2771
_reflns_number_total             3123
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0197P)²+2.7403P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O13(H13A,H13B)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C2(H2), C11(H11), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb2 Yb 0.49958(2) 0.19616(2) 1.06978(2) 0.00997(7) Uani 1 1 d . . . . .
Yb1 Yb 0.71373(2) 0.49476(2) 0.72478(2) 0.01283(7) Uani 1 1 d . . . . .
O13 O 0.5658(2) 0.2101(3) 1.19575(19) 0.0213(8) Uani 1 1 d . . . . .
H13A H 0.5700 0.2862 1.2106 0.032 Uiso 1 1 d GR . . . .
H13B H 0.6152 0.1792 1.1989 0.032 Uiso 1 1 d GR . . . .
O7 O 0.8755(2) 0.6032(3) 0.44058(19) 0.0196(8) Uani 1 1 d . . . . .
O8 O 0.8090(2) 0.5486(3) 0.32536(19) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.6284(2) 0.5583(4) 0.62668(19) 0.0258(9) Uani 1 1 d . . . . .
O4 O 0.5744(2) 0.6507(3) 0.5179(2) 0.0223(8) Uani 1 1 d . . . . .
O10 O 0.7133(2) 0.1644(3) 0.7863(2) 0.0292(9) Uani 1 1 d . . . . .
O11 O 0.5211(2) -0.0061(3) 0.8855(2) 0.0211(8) Uani 1 1 d . . . . .
O5 O 0.5505(2) 0.3700(3) 0.3857(2) 0.0199(8) Uani 1 1 d . . . . .
O2 O 0.8585(2) 0.3259(3) 0.5569(2) 0.0203(8) Uani 1 1 d . . . . .
O6 O 0.6327(2) 0.4086(3) 0.29730(19) 0.0200(8) Uani 1 1 d . . . . .
O1 O 0.7871(2) 0.3910(3) 0.64905(19) 0.0223(8) Uani 1 1 d . . . . .
O9 O 0.6415(2) 0.3308(3) 0.7482(2) 0.0260(9) Uani 1 1 d . . . . .
O12 O 0.4749(2) 0.1579(3) 0.94265(18) 0.0184(8) Uani 1 1 d . . . . .
C4 C 0.8201(3) 0.5460(5) 0.4001(3) 0.0166(11) Uani 1 1 d . . . . .
C8 C 0.6169(3) 0.5697(5) 0.5533(3) 0.0159(11) Uani 1 1 d . . . . .
C7 C 0.6625(3) 0.4776(5) 0.5095(3) 0.0131(10) Uani 1 1 d . . . . .
H7 H 0.6434 0.3941 0.5186 0.016 Uiso 1 1 calc R . . . .
C12 C 0.5002(3) 0.1038(5) 0.8861(3) 0.0140(10) Uani 1 1 d . . . . .
C3 C 0.7616(3) 0.4660(5) 0.4380(3) 0.0151(11) Uani 1 1 d . . . . .
H3 H 0.7706 0.3793 0.4265 0.018 Uiso 1 1 calc R . . . .
C5 C 0.6666(3) 0.4976(4) 0.4223(3) 0.0116(10) Uani 1 1 d . . . . .
H5 H 0.6585 0.5846 0.4089 0.014 Uiso 1 1 calc R . . . .
C9 C 0.6462(3) 0.2180(4) 0.7638(3) 0.0138(11) Uani 1 1 d . . . . .
C2 C 0.7594(3) 0.4840(5) 0.5255(3) 0.0146(11) Uani 1 1 d . . . . .
H2 H 0.7770 0.5675 0.5408 0.017 Uiso 1 1 calc R . . . .
C11 C 0.5019(3) 0.1782(5) 0.8123(3) 0.0137(10) Uani 1 1 d . . . . .
H11 H 0.5023 0.2664 0.8236 0.016 Uiso 1 1 calc R . . . .
C10 C 0.5665(3) 0.1467(4) 0.7566(3) 0.0128(10) Uani 1 1 d . . . . .
H10 H 0.5779 0.0583 0.7578 0.015 Uiso 1 1 calc R . . . .
C6 C 0.6127(3) 0.4187(4) 0.3652(3) 0.0132(10) Uani 1 1 d . . . . .
C1 C 0.8050(3) 0.3931(4) 0.5806(3) 0.0132(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb2 O13 2.306(3) . ?
Yb2 H13A 2.7358 . ?
Yb2 H13B 2.7283 . ?
Yb2 O7 2.303(3) 4_646 ?
Yb2 O4 2.320(3) 6_566 ?
Yb2 O11 2.253(3) 5_657 ?
Yb2 O5 2.242(3) 2_656 ?
Yb2 O2 2.291(4) 8_456 ?
Yb2 O12 2.228(3) . ?
Yb1 O8 2.221(3) 6_566 ?
Yb1 O3 2.158(3) . ?
Yb1 O10 2.220(4) 4_656 ?
Yb1 O6 2.214(3) 6_566 ?
Yb1 O1 2.207(3) . ?
Yb1 O9 2.208(4) . ?
O13 H13A 0.8685 . ?
O13 H13B 0.8679 . ?
O7 Yb2 2.303(3) 4_656 ?
O7 C4 1.233(6) . ?
O8 Yb1 2.221(3) 6_565 ?
O8 C4 1.287(6) . ?
O3 C8 1.269(6) . ?
O4 Yb2 2.320(3) 6_565 ?
O4 C8 1.232(6) . ?
O10 Yb1 2.220(4) 4_646 ?
O10 C9 1.254(6) . ?
O11 Yb2 2.253(3) 5_657 ?
O11 C12 1.246(6) . ?
O5 Yb2 2.242(3) 2_656 ?
O5 C6 1.238(6) . ?
O2 Yb2 2.291(3) 8 ?
O2 C1 1.252(6) . ?
O6 Yb1 2.214(3) 6_565 ?
O6 C6 1.271(6) . ?
O1 C1 1.262(5) . ?
O9 C9 1.258(6) . ?
O12 C12 1.263(6) . ?
C4 C3 1.507(7) . ?
C8 C7 1.514(7) . ?
C7 H7 0.9800 . ?
C7 C5 1.541(7) . ?
C7 C2 1.567(7) . ?
C12 C11 1.520(6) . ?
C3 H3 0.9800 . ?
C3 C5 1.573(7) . ?
C3 C2 1.539(7) . ?
C5 H5 0.9800 . ?
C5 C6 1.501(7) . ?
C9 C10 1.504(7) . ?
C2 H2 0.9800 . ?
C2 C1 1.500(7) . ?
C11 H11 0.9800 . ?
C11 C10 1.556(7) 2_656 ?
C11 C10 1.562(6) . ?
C10 C11 1.556(6) 2_656 ?
C10 H10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Yb2 H13A 17.3 . . ?
O13 Yb2 H13B 17.4 . . ?
O13 Yb2 O4 96.84(13) . 6_566 ?
H13A Yb2 H13B 29.9 . . ?
O7 Yb2 O13 78.49(12) 4_646 . ?
O7 Yb2 H13A 87.8 4_646 . ?
O7 Yb2 H13B 61.1 4_646 . ?
O7 Yb2 O4 76.60(13) 4_646 6_566 ?
O4 Yb2 H13A 84.9 6_566 . ?
O4 Yb2 H13B 91.6 6_566 . ?
O11 Yb2 O13 78.79(13) 5_657 . ?
O11 Yb2 H13A 94.9 5_657 . ?
O11 Yb2 H13B 76.9 5_657 . ?
O11 Yb2 O7 78.40(13) 5_657 4_646 ?
O11 Yb2 O4 154.99(14) 5_657 6_566 ?
O11 Yb2 O2 75.02(13) 5_657 8_456 ?
O5 Yb2 O13 76.26(12) 2_656 . ?
O5 Yb2 H13A 61.1 2_656 . ?
O5 Yb2 H13B 91.0 2_656 . ?
O5 Yb2 O7 140.05(13) 2_656 4_646 ?
O5 Yb2 O4 76.26(13) 2_656 6_566 ?
O5 Yb2 O11 125.33(13) 2_656 5_657 ?
O5 Yb2 O2 73.35(13) 2_656 8_456 ?
O2 Yb2 O13 115.51(13) 8_456 . ?
O2 Yb2 H13A 114.6 8_456 . ?
O2 Yb2 H13B 130.0 8_456 . ?
O2 Yb2 O7 146.32(13) 8_456 4_646 ?
O2 Yb2 O4 127.68(13) 8_456 6_566 ?
O12 Yb2 O13 161.60(14) . . ?
O12 Yb2 H13A 161.6 . . ?
O12 Yb2 H13B 144.2 . . ?
O12 Yb2 O7 83.16(12) . 4_646 ?
O12 Yb2 O4 77.42(13) . 6_566 ?
O12 Yb2 O11 98.92(13) . 5_657 ?
O12 Yb2 O5 118.36(13) . 2_656 ?
O12 Yb2 O2 80.94(13) . 8_456 ?
O3 Yb1 O8 173.04(14) . 6_566 ?
O3 Yb1 O10 87.64(15) . 4_656 ?
O3 Yb1 O6 85.80(13) . 6_566 ?
O3 Yb1 O1 92.09(13) . . ?
O3 Yb1 O9 95.92(15) . . ?
O10 Yb1 O8 85.45(14) 4_656 6_566 ?
O6 Yb1 O8 93.50(12) 6_566 6_566 ?
O6 Yb1 O10 91.28(14) 6_566 4_656 ?
O1 Yb1 O8 88.99(13) . 6_566 ?
O1 Yb1 O10 91.93(15) . 4_656 ?
O1 Yb1 O6 176.09(14) . 6_566 ?
O1 Yb1 O9 92.44(14) . . ?
O9 Yb1 O8 90.91(14) . 6_566 ?
O9 Yb1 O10 174.26(14) . 4_656 ?
O9 Yb1 O6 84.51(14) . 6_566 ?
Yb2 O13 H13A 110.6 . . ?
Yb2 O13 H13B 110.0 . . ?
H13A O13 H13B 108.4 . . ?
C4 O7 Yb2 139.7(3) . 4_656 ?
C4 O8 Yb1 140.7(3) . 6_565 ?
C8 O3 Yb1 144.5(3) . . ?
C8 O4 Yb2 127.6(3) . 6_565 ?
C9 O10 Yb1 144.6(3) . 4_646 ?
C12 O11 Yb2 145.7(3) . 5_657 ?
C6 O5 Yb2 144.3(3) . 2_656 ?
C1 O2 Yb2 139.9(3) . 8 ?
C6 O6 Yb1 137.5(3) . 6_565 ?
C1 O1 Yb1 140.1(3) . . ?
C9 O9 Yb1 144.2(4) . . ?
C12 O12 Yb2 145.5(3) . . ?
O7 C4 O8 123.6(5) . . ?
O7 C4 C3 120.1(4) . . ?
O8 C4 C3 116.3(4) . . ?
O3 C8 C7 115.1(4) . . ?
O4 C8 O3 124.5(5) . . ?
O4 C8 C7 120.4(4) . . ?
C8 C7 H7 110.3 . . ?
C8 C7 C5 119.4(4) . . ?
C8 C7 C2 115.8(4) . . ?
C5 C7 H7 110.3 . . ?
C5 C7 C2 89.3(4) . . ?
C2 C7 H7 110.3 . . ?
O11 C12 O12 125.1(4) . . ?
O11 C12 C11 117.9(4) . . ?
O12 C12 C11 117.0(4) . . ?
C4 C3 H3 110.3 . . ?
C4 C3 C5 117.7(4) . . ?
C4 C3 C2 117.4(4) . . ?
C5 C3 H3 110.3 . . ?
C2 C3 H3 110.3 . . ?
C2 C3 C5 89.2(4) . . ?
C7 C5 C3 88.6(4) . . ?
C7 C5 H5 110.4 . . ?
C3 C5 H5 110.4 . . ?
C6 C5 C7 117.9(4) . . ?
C6 C5 C3 117.4(4) . . ?
C6 C5 H5 110.4 . . ?
O10 C9 O9 123.1(5) . . ?
O10 C9 C10 119.4(4) . . ?
O9 C9 C10 117.4(4) . . ?
C7 C2 H2 109.9 . . ?
C3 C2 C7 88.9(4) . . ?
C3 C2 H2 109.9 . . ?
C1 C2 C7 118.8(4) . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 H2 109.9 . . ?
C12 C11 H11 110.7 . . ?
C12 C11 C10 115.8(4) . 2_656 ?
C12 C11 C10 119.8(4) . . ?
C10 C11 H11 110.7 2_656 . ?
C10 C11 H11 110.7 . . ?
C10 C11 C10 87.0(4) 2_656 . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 C11 117.9(4) . 2_656 ?
C9 C10 H10 110.2 . . ?
C11 C10 C11 87.4(4) 2_656 . ?
C11 C10 H10 110.2 2_656 . ?
C11 C10 H10 110.2 . . ?
O5 C6 O6 123.7(5) . . ?
O5 C6 C5 118.8(4) . . ?
O6 C6 C5 117.4(4) . . ?
O2 C1 O1 124.2(4) . . ?
O2 C1 C2 118.8(4) . . ?
O1 C1 C2 117.0(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb2 O7 C4 O8 -19.1(9) 4_656 . . . ?
Yb2 O7 C4 C3 159.8(4) 4_656 . . . ?
Yb2 O4 C8 O3 -1.7(8) 6_565 . . . ?
Yb2 O4 C8 C7 -179.3(3) 6_565 . . . ?
Yb2 O11 C12 O12 31.0(9) 5_657 . . . ?
Yb2 O11 C12 C11 -146.5(4) 5_657 . . . ?
Yb2 O5 C6 O6 83.9(7) 2_656 . . . ?
Yb2 O5 C6 C5 -98.1(6) 2_656 . . . ?
Yb2 O2 C1 O1 -72.0(7) 8 . . . ?
Yb2 O2 C1 C2 106.9(5) 8 . . . ?
Yb2 O12 C12 O11 50.1(9) . . . . ?
Yb2 O12 C12 C11 -132.4(5) . . . . ?
Yb1 O8 C4 O7 -162.9(4) 6_565 . . . ?
Yb1 O8 C4 C3 18.1(8) 6_565 . . . ?
Yb1 O3 C8 O4 -151.0(5) . . . . ?
Yb1 O3 C8 C7 26.8(8) . . . . ?
Yb1 O10 C9 O9 -139.0(5) 4_646 . . . ?
Yb1 O10 C9 C10 42.6(8) 4_646 . . . ?
Yb1 O6 C6 O5 161.9(4) 6_565 . . . ?
Yb1 O6 C6 C5 -16.1(7) 6_565 . . . ?
Yb1 O1 C1 O2 171.0(4) . . . . ?
Yb1 O1 C1 C2 -7.9(8) . . . . ?
Yb1 O9 C9 O10 14.5(9) . . . . ?
Yb1 O9 C9 C10 -167.1(4) . . . . ?
O7 C4 C3 C5 119.8(5) . . . . ?
O7 C4 C3 C2 15.1(7) . . . . ?
O8 C4 C3 C5 -61.2(6) . . . . ?
O8 C4 C3 C2 -165.9(4) . . . . ?
O3 C8 C7 C5 -168.4(4) . . . . ?
O3 C8 C7 C2 -63.5(6) . . . . ?
O4 C8 C7 C5 9.5(7) . . . . ?
O4 C8 C7 C2 114.4(5) . . . . ?
O10 C9 C10 C11 113.6(5) . . . . ?
O10 C9 C10 C11 -142.8(5) . . . 2_656 ?
O11 C12 C11 C10 -30.9(7) . . . . ?
O11 C12 C11 C10 71.3(6) . . . 2_656 ?
O9 C9 C10 C11 38.7(6) . . . 2_656 ?
O9 C9 C10 C11 -64.9(6) . . . . ?
O12 C12 C11 C10 -106.4(5) . . . 2_656 ?
O12 C12 C11 C10 151.4(4) . . . . ?
C4 C3 C5 C7 -136.1(4) . . . . ?
C4 C3 C5 C6 103.0(5) . . . . ?
C4 C3 C2 C7 136.1(4) . . . . ?
C4 C3 C2 C1 -101.5(5) . . . . ?
C8 C7 C5 C3 134.5(4) . . . . ?
C8 C7 C5 C6 -105.0(5) . . . . ?
C8 C7 C2 C3 -138.0(4) . . . . ?
C8 C7 C2 C1 100.4(5) . . . . ?
C7 C5 C6 O5 22.2(6) . . . . ?
C7 C5 C6 O6 -159.7(4) . . . . ?
C7 C2 C1 O2 122.8(5) . . . . ?
C7 C2 C1 O1 -58.2(6) . . . . ?
C12 C11 C10 C9 -96.2(5) . . . . ?
C12 C11 C10 C11 143.1(4) . . . 2_656 ?
C3 C5 C6 O5 126.2(5) . . . . ?
C3 C5 C6 O6 -55.7(6) . . . . ?
C3 C2 C1 O2 17.3(7) . . . . ?
C3 C2 C1 O1 -163.7(4) . . . . ?
C5 C7 C2 C3 -15.4(4) . . . . ?
C5 C7 C2 C1 -137.0(4) . . . . ?
C5 C3 C2 C7 15.0(4) . . . . ?
C5 C3 C2 C1 137.4(4) . . . . ?
C2 C7 C5 C3 15.0(4) . . . . ?
C2 C7 C5 C6 135.6(4) . . . . ?
C2 C3 C5 C7 -15.3(4) . . . . ?
C2 C3 C5 C6 -136.2(4) . . . . ?
C10 C11 C10 C9 145.6(4) 2_656 . . . ?
C10 C11 C10 C11 24.9(5) 2_656 . . 2_656 ?

_olex2_date_sample_data_collection 2010-05-16
_olex2_submission_special_instructions 'No special instructions were received'
