# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_lxf-tb-l6_sq
_database_code_depnum_ccdc_archive 'CCDC 1963102'
loop_
_audit_author_name
_audit_author_address
'Xinfang Liu'
;Luoyang Normal University
China
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 N O10 Tb, H2 O'
_chemical_formula_sum            'C14 H16 N O11 Tb'
_chemical_formula_weight         533.20
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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      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                   12.4886(7)
_cell_length_b                   14.0071(6)
_cell_length_c                   10.8593(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.000(6)
_cell_angle_gamma                90
_cell_volume                     1735.38(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6949
_cell_measurement_temperature    287.86(10)
_cell_measurement_theta_max      28.5520
_cell_measurement_theta_min      4.0210
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13596
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_min         3.413
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.86(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  83.00   1.00    4.67    --   16.78  57.00  60.00   72
  2  ω    -20.00   6.00   1.00    4.67    --  -15.84 -77.00  60.00   26
  3  ω    -46.00  86.00   1.00    4.67    --   16.78   0.00-150.00  132
  4  ω    -62.00 -20.00   1.00    4.67    --  -15.84 112.00 -87.00   42
  5  ω    -80.00   6.00   1.00    4.67    --  -15.84 -77.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296433000
_diffrn_orient_matrix_UB_12      0.0347361000
_diffrn_orient_matrix_UB_13      -0.0220050000
_diffrn_orient_matrix_UB_21      -0.0390357000
_diffrn_orient_matrix_UB_22      0.0356253000
_diffrn_orient_matrix_UB_23      0.0035000000
_diffrn_orient_matrix_UB_31      0.0382837000
_diffrn_orient_matrix_UB_32      0.0093794000
_diffrn_orient_matrix_UB_33      0.0679552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3596
_reflns_number_total             4082
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.048
_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)+(0.0307P)²+2.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0805
_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 Riding coordinates:
 O7(H7A,H7B)
2.b Free rotating group:
 O11(H11A,H11B)
2.c Rotating group:
 O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.82637(2) 0.34043(2) 0.97008(2) 0.01736(8) Uani 1 1 d . . . . .
O1 O -0.0149(3) 0.2667(2) 0.1690(3) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.0070(3) 0.4184(3) 0.1353(3) 0.0377(9) Uani 1 1 d . . . . .
O3 O 0.5410(3) 0.3524(3) 0.5587(3) 0.0370(9) Uani 1 1 d . . . . .
O4 O 0.7072(3) 0.3372(2) 0.7396(3) 0.0274(8) Uani 1 1 d . . . . .
O5 O 0.6364(3) 0.3908(3) 1.2383(3) 0.0333(8) Uani 1 1 d . . . . .
O6 O 0.7713(3) 0.3756(2) 1.1534(3) 0.0257(7) Uani 1 1 d . . . . .
O7 O 0.7396(3) 0.1928(2) 0.9932(3) 0.0330(8) Uani 1 1 d . . . . .
H7A H 0.7512 0.1849 1.0752 0.050 Uiso 1 1 d R . . . .
H7B H 0.7092 0.1537 0.9250 0.050 Uiso 1 1 d R . . . .
O8 O 0.9034(3) 0.2039(2) 0.8950(3) 0.0270(7) Uani 1 1 d . . . . .
H8A H 0.9333 0.1637 0.9602 0.041 Uiso 1 1 d GR . . . .
H8B H 0.9620 0.2211 0.8776 0.041 Uiso 1 1 d GR . . . .
O9 O 0.9515(3) 0.3893(3) 0.8526(3) 0.0347(8) Uani 1 1 d . . . . .
H9A H 0.9756 0.3347 0.8095 0.052 Uiso 1 1 d GR . . . .
H9B H 0.9654 0.4508 0.8618 0.052 Uiso 1 1 d GR . . . .
O10 O 0.7923(3) 0.5129(2) 0.9298(3) 0.0310(8) Uani 1 1 d . . . . .
H10A H 0.8546 0.5400 0.9302 0.046 Uiso 1 1 d GR . . . .
H10B H 0.7828 0.5394 0.9965 0.046 Uiso 1 1 d GR . . . .
O11 O 0.5818(3) 0.5871(3) 0.7259(3) 0.0388(9) Uani 1 1 d . . . . .
H11A H 0.6239 0.5517 0.7913 0.058 Uiso 1 1 d G . . . .
H11B H 0.5153 0.5881 0.7301 0.058 Uiso 1 1 d G . . . .
N1 N 0.6127(3) 0.3704(3) 0.9057(3) 0.0183(7) Uani 1 1 d . . . . .
C1 C 0.0401(4) 0.3434(3) 0.2082(4) 0.0221(10) Uani 1 1 d . . . . .
C2 C 0.1436(4) 0.3488(3) 0.3405(4) 0.0200(9) Uani 1 1 d . . . . .
C3 C 0.1716(4) 0.2712(3) 0.4262(4) 0.0274(10) Uani 1 1 d . . . . .
H3 H 0.1295 0.2147 0.3982 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2614(4) 0.2765(3) 0.5530(4) 0.0283(11) Uani 1 1 d . . . . .
H4 H 0.2791 0.2237 0.6096 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3251(4) 0.3592(3) 0.5966(4) 0.0205(9) Uani 1 1 d . . . . .
C6 C 0.3000(4) 0.4374(3) 0.5100(4) 0.0273(10) Uani 1 1 d . . . . .
H6 H 0.3445 0.4929 0.5370 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2083(4) 0.4322(3) 0.3836(4) 0.0257(10) Uani 1 1 d . . . . .
H7 H 0.1900 0.4852 0.3271 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4151(4) 0.3662(3) 0.7377(4) 0.0194(9) Uani 1 1 d . . . . .
C9 C 0.3760(4) 0.3727(4) 0.8401(4) 0.0296(11) Uani 1 1 d . . . . .
H9 H 0.2959 0.3729 0.8187 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4541(4) 0.3788(4) 0.9730(4) 0.0302(11) Uani 1 1 d . . . . .
H10 H 0.4278 0.3829 1.0416 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5719(4) 0.3787(3) 1.0018(4) 0.0187(9) Uani 1 1 d . . . . .
C12 C 0.5367(4) 0.3638(3) 0.7760(4) 0.0171(8) Uani 1 1 d . . . . .
C13 C 0.6664(4) 0.3820(3) 1.1437(4) 0.0202(9) Uani 1 1 d . . . . .
C14 C 0.5969(4) 0.3509(3) 0.6813(4) 0.0226(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
Tb1 O1 2.485(3) 1_656 ?
Tb1 O2 2.492(3) 1_656 ?
Tb1 O4 2.334(3) . ?
Tb1 O6 2.407(3) . ?
Tb1 O7 2.395(3) . ?
Tb1 O8 2.426(3) . ?
Tb1 O9 2.482(3) . ?
Tb1 O10 2.461(3) . ?
Tb1 N1 2.503(4) . ?
Tb1 C1 2.864(4) 1_656 ?
O1 Tb1 2.485(3) 1_454 ?
O1 C1 1.253(5) . ?
O2 Tb1 2.492(3) 1_454 ?
O2 C1 1.279(5) . ?
O3 C14 1.227(5) . ?
O4 C14 1.274(6) . ?
O5 C13 1.235(5) . ?
O6 C13 1.274(5) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8737 . ?
O8 H8A 0.8616 . ?
O8 H8B 0.8604 . ?
O9 H9A 1.0048 . ?
O9 H9B 0.8762 . ?
O10 H10A 0.8644 . ?
O10 H10B 0.8642 . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8493 . ?
N1 C11 1.339(5) . ?
N1 C12 1.344(5) . ?
C1 Tb1 2.864(4) 1_454 ?
C1 C2 1.493(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.389(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(6) . ?
C5 C6 1.395(6) . ?
C5 C8 1.490(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(6) . ?
C8 C12 1.403(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C11 C13 1.513(6) . ?
C12 C14 1.512(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 52.26(11) 1_656 1_656 ?
O1 Tb1 N1 134.02(11) 1_656 . ?
O1 Tb1 C1 25.87(11) 1_656 1_656 ?
O2 Tb1 N1 132.64(12) 1_656 . ?
O2 Tb1 C1 26.48(11) 1_656 1_656 ?
O4 Tb1 O1 149.21(10) . 1_656 ?
O4 Tb1 O2 140.91(11) . 1_656 ?
O4 Tb1 O6 128.20(11) . . ?
O4 Tb1 O7 88.69(12) . . ?
O4 Tb1 O8 77.97(10) . . ?
O4 Tb1 O9 73.42(12) . . ?
O4 Tb1 O10 80.78(11) . . ?
O4 Tb1 N1 63.98(11) . . ?
O4 Tb1 C1 157.23(12) . 1_656 ?
O6 Tb1 O1 76.19(10) . 1_656 ?
O6 Tb1 O2 78.13(12) . 1_656 ?
O6 Tb1 O8 136.48(11) . . ?
O6 Tb1 O9 145.11(12) . . ?
O6 Tb1 O10 81.91(11) . . ?
O6 Tb1 N1 64.27(11) . . ?
O6 Tb1 C1 74.06(12) . 1_656 ?
O7 Tb1 O1 77.60(12) . 1_656 ?
O7 Tb1 O2 128.24(11) . 1_656 ?
O7 Tb1 O6 78.24(11) . . ?
O7 Tb1 O8 67.23(12) . . ?
O7 Tb1 O9 134.31(11) . . ?
O7 Tb1 O10 144.42(12) . . ?
O7 Tb1 N1 72.40(12) . . ?
O7 Tb1 C1 102.33(12) . 1_656 ?
O8 Tb1 O1 71.32(10) . 1_656 ?
O8 Tb1 O2 102.76(12) . 1_656 ?
O8 Tb1 O9 68.04(11) . . ?
O8 Tb1 O10 141.03(11) . . ?
O8 Tb1 N1 124.18(11) . . ?
O8 Tb1 C1 87.90(12) . 1_656 ?
O9 Tb1 O1 96.62(11) . 1_656 ?
O9 Tb1 O2 71.00(12) . 1_656 ?
O9 Tb1 N1 129.23(11) . . ?
O9 Tb1 C1 84.81(12) . 1_656 ?
O10 Tb1 O1 125.53(11) . 1_656 ?
O10 Tb1 O2 74.81(11) . 1_656 ?
O10 Tb1 O9 74.77(11) . . ?
O10 Tb1 N1 72.43(11) . . ?
O10 Tb1 C1 100.16(12) . 1_656 ?
N1 Tb1 C1 138.25(12) . 1_656 ?
C1 O1 Tb1 94.2(3) . 1_454 ?
C1 O2 Tb1 93.2(3) . 1_454 ?
C14 O4 Tb1 128.2(3) . . ?
C13 O6 Tb1 125.2(2) . . ?
Tb1 O7 H7A 109.4 . . ?
Tb1 O7 H7B 120.8 . . ?
H7A O7 H7B 129.5 . . ?
Tb1 O8 H8A 109.6 . . ?
Tb1 O8 H8B 110.0 . . ?
H8A O8 H8B 104.0 . . ?
Tb1 O9 H9A 113.6 . . ?
Tb1 O9 H9B 110.4 . . ?
H9A O9 H9B 136.0 . . ?
Tb1 O10 H10A 109.9 . . ?
Tb1 O10 H10B 110.2 . . ?
H10A O10 H10B 103.8 . . ?
H11A O11 H11B 104.6 . . ?
C11 N1 Tb1 119.8(3) . . ?
C11 N1 C12 119.5(4) . . ?
C12 N1 Tb1 120.0(3) . . ?
O1 C1 Tb1 60.0(2) . 1_454 ?
O1 C1 O2 120.0(4) . . ?
O1 C1 C2 120.7(4) . . ?
O2 C1 Tb1 60.3(2) . 1_454 ?
O2 C1 C2 119.3(4) . . ?
C2 C1 Tb1 173.6(3) . 1_454 ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C7 118.8(4) . . ?
C7 C2 C1 121.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C8 119.9(4) . . ?
C6 C5 C8 120.7(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 117.7(4) . . ?
C9 C8 C12 117.1(4) . . ?
C12 C8 C5 125.2(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(4) . . ?
C11 C10 H10 120.8 . . ?
N1 C11 C10 122.3(4) . . ?
N1 C11 C13 114.2(4) . . ?
C10 C11 C13 123.4(4) . . ?
N1 C12 C8 121.9(4) . . ?
N1 C12 C14 112.7(4) . . ?
C8 C12 C14 125.4(4) . . ?
O5 C13 O6 126.0(4) . . ?
O5 C13 C11 118.4(4) . . ?
O6 C13 C11 115.5(4) . . ?
O3 C14 O4 124.4(4) . . ?
O3 C14 C12 121.0(4) . . ?
O4 C14 C12 114.6(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
O7 H7A O4 0.85 2.09 2.896(4) 157.2 4_566
O7 H7B O5 0.87 1.96 2.791(4) 159.4 4_565
O9 H9B O2 0.88 1.86 2.735(5) 174.6 3_666
O11 H11A O10 0.85 2.10 2.857(5) 148.0 .

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 O2 -6.5(5) 1_454 . . . ?
Tb1 O1 C1 C2 172.6(4) 1_454 . . . ?
Tb1 O2 C1 O1 6.5(5) 1_454 . . . ?
Tb1 O2 C1 C2 -172.6(4) 1_454 . . . ?
Tb1 O4 C14 O3 176.5(3) . . . . ?
Tb1 O4 C14 C12 -4.7(5) . . . . ?
Tb1 O6 C13 O5 172.6(3) . . . . ?
Tb1 O6 C13 C11 -7.6(5) . . . . ?
Tb1 N1 C11 C10 -168.7(4) . . . . ?
Tb1 N1 C11 C13 8.0(5) . . . . ?
Tb1 N1 C12 C8 170.5(3) . . . . ?
Tb1 N1 C12 C14 -7.7(5) . . . . ?
O1 C1 C2 C3 -6.5(7) . . . . ?
O1 C1 C2 C7 177.7(4) . . . . ?
O2 C1 C2 C3 172.7(5) . . . . ?
O2 C1 C2 C7 -3.2(7) . . . . ?
N1 C11 C13 O5 179.1(4) . . . . ?
N1 C11 C13 O6 -0.7(6) . . . . ?
N1 C12 C14 O3 -173.3(4) . . . . ?
N1 C12 C14 O4 7.8(5) . . . . ?
C1 C2 C3 C4 -175.3(4) . . . . ?
C1 C2 C7 C6 176.3(4) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C2 C7 C6 0.4(7) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C4 C5 C8 174.9(4) . . . . ?
C4 C5 C6 C7 2.6(7) . . . . ?
C4 C5 C8 C9 -71.6(6) . . . . ?
C4 C5 C8 C12 106.4(5) . . . . ?
C5 C6 C7 C2 -2.1(7) . . . . ?
C5 C8 C9 C10 179.6(5) . . . . ?
C5 C8 C12 N1 -179.9(4) . . . . ?
C5 C8 C12 C14 -1.9(7) . . . . ?
C6 C5 C8 C9 104.9(5) . . . . ?
C6 C5 C8 C12 -77.1(6) . . . . ?
C7 C2 C3 C4 0.7(7) . . . . ?
C8 C5 C6 C7 -173.8(4) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C8 C12 C14 O3 8.6(7) . . . . ?
C8 C12 C14 O4 -170.3(4) . . . . ?
C9 C8 C12 N1 -1.9(6) . . . . ?
C9 C8 C12 C14 176.1(4) . . . . ?
C9 C10 C11 N1 -1.7(7) . . . . ?
C9 C10 C11 C13 -178.1(5) . . . . ?
C10 C11 C13 O5 -4.3(7) . . . . ?
C10 C11 C13 O6 175.9(4) . . . . ?
C11 N1 C12 C8 0.5(6) . . . . ?
C11 N1 C12 C14 -177.7(4) . . . . ?
C12 N1 C11 C10 1.3(7) . . . . ?
C12 N1 C11 C13 178.0(4) . . . . ?
C12 C8 C9 C10 1.5(7) . . . . ?

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 78 15 ' '
2 1.000 0.500 0.500 78 15 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.819
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_lxf-181426-eu_sq
_database_code_depnum_ccdc_archive 'CCDC 1963103'
loop_
_audit_author_name
_audit_author_address
'Xinfang Liu'
;Luoyang Normal University
China
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_audit_creation_date             2018-06-12
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Eu N O10, H2 O'
_chemical_formula_sum            'C14 H16 Eu N O11'
_chemical_formula_weight         526.24
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
Eu Eu -0.1578 3.6682 '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                   12.4793(8)
_cell_length_b                   13.8564(6)
_cell_length_c                   10.7865(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.602(7)
_cell_angle_gamma                90
_cell_volume                     1709.16(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8417
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.1850
_cell_measurement_theta_min      3.6330
_shelx_estimated_absorpt_T_max   0.553
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14916
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00   8.00   1.00    3.51    --  -11.32 -38.00 120.00   88
  2  ω    -20.00  28.00   1.00    3.51    --  -11.32 -99.00-150.00   48
  3  ω     35.00  84.00   1.00    3.51    --   12.26 178.00   0.00   49
  4  ω    -55.00  39.00   1.00    3.51    --   12.26 -77.00  60.00   94
  5  ω    -80.00 -22.00   1.00    3.51    --  -11.32 -38.00  30.00   58
  6  ω    -82.00  18.00   1.00    3.51    --  -11.32 -19.00 -90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137072000
_diffrn_orient_matrix_UB_12      0.0491775000
_diffrn_orient_matrix_UB_13      0.0175392000
_diffrn_orient_matrix_UB_21      0.0438225000
_diffrn_orient_matrix_UB_22      -0.0142251000
_diffrn_orient_matrix_UB_23      0.0630155000
_diffrn_orient_matrix_UB_31      0.0416958000
_diffrn_orient_matrix_UB_32      -0.0011725000
_diffrn_orient_matrix_UB_33      -0.0293884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3100
_reflns_number_total             3391
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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         2.725
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.204
_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     251
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.073
_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)+(0.0549P)²+2.2680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1024
_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 Free rotating group:
 O11(H11A,H11B)
2.b Rotating group:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), 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
Eu1 Eu 0.17316(2) 0.65885(2) 0.03077(2) 0.00906(12) Uani 1 1 d . . . . .
O1 O 1.0160(3) 0.7360(3) 0.8273(3) 0.0142(7) Uani 1 1 d . . . . .
O2 O 0.9885(3) 0.5835(3) 0.8648(3) 0.0156(8) Uani 1 1 d . . . . .
O3 O 0.3632(3) 0.6081(3) -0.2451(3) 0.0174(8) Uani 1 1 d . . . . .
O4 O 0.2289(3) 0.6200(3) -0.1573(3) 0.0152(8) Uani 1 1 d . . . . .
O5 O 0.4660(3) 0.6444(3) 0.4429(4) 0.0172(8) Uani 1 1 d . . . . .
O6 O 0.2982(3) 0.6635(2) 0.2647(4) 0.0145(8) Uani 1 1 d . . . . .
O7 O 0.2572(3) 0.8074(3) -0.0021(4) 0.0175(8) Uani 1 1 d . . . . .
H7A H 0.2967 0.8340 0.0750 0.026 Uiso 1 1 d GR . . . .
H7B H 0.2028 0.8486 -0.0430 0.026 Uiso 1 1 d GR . . . .
O8 O 0.0938(3) 0.7995(3) 0.1019(3) 0.0130(7) Uani 1 1 d . . . . .
H8A H 0.0673 0.8425 0.0365 0.019 Uiso 1 1 d GR . . . .
H8B H 0.1495 0.8309 0.1668 0.019 Uiso 1 1 d GR . . . .
O9 O 0.0515(3) 0.6119(3) 0.1560(3) 0.0156(8) Uani 1 1 d . . . . .
H9A H 0.0670 0.6489 0.2258 0.023 Uiso 1 1 d GR . . . .
H9B H 0.0713 0.5549 0.1906 0.023 Uiso 1 1 d GR . . . .
O10 O 0.2063(3) 0.4835(3) 0.0721(4) 0.0156(8) Uani 1 1 d . . . . .
H10A H 0.1493 0.4571 0.0881 0.023 Uiso 1 1 d GR . . . .
H10B H 0.2678 0.4732 0.1472 0.023 Uiso 1 1 d GR . . . .
N1 N 0.3894(4) 0.6289(3) 0.0917(4) 0.0099(8) Uani 1 1 d . . . . .
C1 C 0.9585(4) 0.6584(3) 0.7887(5) 0.0092(11) Uani 1 1 d . . . . .
C2 C 0.8577(5) 0.6535(3) 0.6551(5) 0.0113(11) Uani 1 1 d . . . . .
C3 C 0.7913(4) 0.5686(4) 0.6136(5) 0.0113(10) Uani 1 1 d . . . . .
H3 H 0.8083 0.5157 0.6715 0.014 Uiso 1 1 calc R . . . .
C4 C 0.7012(4) 0.5634(4) 0.4874(5) 0.0124(10) Uani 1 1 d . . . . .
H4 H 0.6562 0.5076 0.4616 0.015 Uiso 1 1 calc R . . . .
C5 C 0.6766(4) 0.6413(4) 0.3978(5) 0.0116(10) Uani 1 1 d . . . . .
C6 C 0.7435(4) 0.7245(3) 0.4389(5) 0.0108(10) Uani 1 1 d . . . . .
H6 H 0.7285 0.7766 0.3800 0.013 Uiso 1 1 calc R . . . .
C7 C 0.8321(4) 0.7307(4) 0.5665(5) 0.0132(10) Uani 1 1 d . . . . .
H7 H 0.8751 0.7874 0.5933 0.016 Uiso 1 1 calc R . . . .
C8 C 0.5863(4) 0.6346(3) 0.2558(5) 0.0100(10) Uani 1 1 d . . . . .
C9 C 0.6243(4) 0.6305(4) 0.1511(5) 0.0135(10) Uani 1 1 d . . . . .
H9 H 0.7040 0.6325 0.1710 0.016 Uiso 1 1 calc R . . . .
C10 C 0.5459(4) 0.6237(3) 0.0186(5) 0.0124(10) Uani 1 1 d . . . . .
H10 H 0.5712 0.6203 -0.0515 0.015 Uiso 1 1 calc R . . . .
C11 C 0.4285(4) 0.6219(3) -0.0070(5) 0.0103(10) Uani 1 1 d . . . . .
C12 C 0.4661(4) 0.6352(3) 0.2214(5) 0.0097(10) Uani 1 1 d . . . . .
C13 C 0.3335(4) 0.6160(3) -0.1482(5) 0.0119(10) Uani 1 1 d . . . . .
C14 C 0.4088(5) 0.6472(3) 0.3202(5) 0.0111(11) Uani 1 1 d . . . . .
O11 O 0.4173(3) 0.4155(3) 0.2756(3) 0.0163(8) Uani 1 1 d . . . . .
H11A H 0.4346 0.4033 0.3587 0.024 Uiso 1 1 d G . . . .
H11B H 0.4801 0.4048 0.2649 0.024 Uiso 1 1 d G . . . .


_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 2.522(3) 1_454 ?
Eu1 O2 2.510(3) 1_454 ?
Eu1 O4 2.454(3) . ?
Eu1 O6 2.378(4) . ?
Eu1 O7 2.400(4) . ?
Eu1 H7A 2.8114 . ?
Eu1 H7B 2.8138 . ?
Eu1 O8 2.445(3) . ?
Eu1 O9 2.489(3) . ?
Eu1 O10 2.475(3) . ?
Eu1 N1 2.543(4) . ?
Eu1 C1 2.897(5) 1_454 ?
O1 Eu1 2.522(3) 1_656 ?
O1 C1 1.267(6) . ?
O2 Eu1 2.510(3) 1_656 ?
O2 C1 1.284(6) . ?
O3 C13 1.246(6) . ?
O4 C13 1.270(6) . ?
O5 C14 1.227(6) . ?
O6 C14 1.286(6) . ?
O7 H7A 0.8614 . ?
O7 H7B 0.8617 . ?
O8 H8A 0.8796 . ?
O8 H8B 0.8789 . ?
O9 H9A 0.8658 . ?
O9 H9B 0.8662 . ?
O10 H10A 0.8764 . ?
O10 H10B 0.8761 . ?
N1 C11 1.340(6) . ?
N1 C12 1.345(6) . ?
C1 Eu1 2.897(5) 1_656 ?
C1 C2 1.488(7) . ?
C2 C3 1.406(7) . ?
C2 C7 1.383(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.399(7) . ?
C5 C6 1.388(7) . ?
C5 C8 1.497(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(7) . ?
C8 C12 1.394(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(7) . ?
C11 C13 1.512(7) . ?
C12 C14 1.510(7) . ?
O11 H11A 0.8499 . ?
O11 H11B 0.8499 . ?

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 H7A 88.0 1_454 . ?
O1 Eu1 H7B 60.1 1_454 . ?
O1 Eu1 N1 132.00(11) 1_454 . ?
O1 Eu1 C1 25.87(11) 1_454 1_454 ?
O2 Eu1 O1 51.98(12) 1_454 1_454 ?
O2 Eu1 H7A 139.9 1_454 . ?
O2 Eu1 H7B 112.0 1_454 . ?
O2 Eu1 N1 133.84(12) 1_454 . ?
O2 Eu1 C1 26.24(12) 1_454 1_454 ?
O4 Eu1 O1 75.68(11) . 1_454 ?
O4 Eu1 O2 78.61(11) . 1_454 ?
O4 Eu1 H7A 90.7 . . ?
O4 Eu1 H7B 81.8 . . ?
O4 Eu1 O9 145.89(13) . . ?
O4 Eu1 O10 81.46(12) . . ?
O4 Eu1 N1 63.57(12) . . ?
O4 Eu1 C1 73.76(13) . 1_454 ?
O6 Eu1 O1 149.70(11) . 1_454 ?
O6 Eu1 O2 142.44(11) . 1_454 ?
O6 Eu1 O4 126.91(12) . . ?
O6 Eu1 O7 89.65(12) . . ?
O6 Eu1 H7A 73.4 . . ?
O6 Eu1 H7B 99.8 . . ?
O6 Eu1 O8 79.73(11) . . ?
O6 Eu1 O9 73.43(12) . . ?
O6 Eu1 O10 81.01(11) . . ?
O6 Eu1 N1 63.43(12) . . ?
O6 Eu1 C1 159.01(13) . 1_454 ?
O7 Eu1 O1 75.02(12) . 1_454 ?
O7 Eu1 O2 125.61(12) . 1_454 ?
O7 Eu1 O4 77.32(12) . . ?
O7 Eu1 H7A 16.8 . . ?
O7 Eu1 H7B 16.7 . . ?
O7 Eu1 O8 67.59(12) . . ?
O7 Eu1 O9 134.59(12) . . ?
O7 Eu1 O10 144.80(12) . . ?
O7 Eu1 N1 72.34(13) . . ?
O7 Eu1 C1 99.77(13) . 1_454 ?
H7A Eu1 H7B 27.9 . . ?
O8 Eu1 O1 70.32(11) . 1_454 ?
O8 Eu1 O2 100.59(11) . 1_454 ?
O8 Eu1 O4 135.97(12) . . ?
O8 Eu1 H7A 61.5 . . ?
O8 Eu1 H7B 57.3 . . ?
O8 Eu1 O9 68.05(12) . . ?
O8 Eu1 O10 141.76(11) . . ?
O8 Eu1 N1 124.78(12) . . ?
O8 Eu1 C1 86.55(12) . 1_454 ?
O9 Eu1 O1 98.75(11) . 1_454 ?
O9 Eu1 O2 72.11(11) . 1_454 ?
O9 Eu1 H7A 123.1 . . ?
O9 Eu1 H7B 125.1 . . ?
O9 Eu1 N1 129.20(12) . . ?
O9 Eu1 C1 86.78(12) . 1_454 ?
O10 Eu1 O1 126.07(12) . 1_454 ?
O10 Eu1 O2 76.07(12) . 1_454 ?
O10 Eu1 H7A 140.9 . . ?
O10 Eu1 H7B 159.5 . . ?
O10 Eu1 O9 74.91(11) . . ?
O10 Eu1 N1 73.14(12) . . ?
O10 Eu1 C1 100.83(12) . 1_454 ?
N1 Eu1 H7A 69.1 . . ?
N1 Eu1 H7B 88.8 . . ?
N1 Eu1 C1 137.32(13) . 1_454 ?
C1 Eu1 H7A 113.6 1_454 . ?
C1 Eu1 H7B 85.7 1_454 . ?
C1 O1 Eu1 93.8(3) . 1_656 ?
C1 O2 Eu1 93.9(3) . 1_656 ?
C13 O4 Eu1 124.6(3) . . ?
C14 O6 Eu1 128.0(3) . . ?
Eu1 O7 H7A 109.8 . . ?
Eu1 O7 H7B 110.0 . . ?
H7A O7 H7B 103.9 . . ?
Eu1 O8 H8A 110.9 . . ?
Eu1 O8 H8B 110.7 . . ?
H8A O8 H8B 103.2 . . ?
Eu1 O9 H9A 110.2 . . ?
Eu1 O9 H9B 110.0 . . ?
H9A O9 H9B 103.8 . . ?
Eu1 O10 H10A 110.8 . . ?
Eu1 O10 H10B 110.4 . . ?
H10A O10 H10B 103.3 . . ?
C11 N1 Eu1 119.5(3) . . ?
C11 N1 C12 119.9(4) . . ?
C12 N1 Eu1 119.8(3) . . ?
O1 C1 Eu1 60.3(2) . 1_656 ?
O1 C1 O2 119.7(5) . . ?
O1 C1 C2 120.4(4) . . ?
O2 C1 Eu1 59.8(2) . 1_656 ?
O2 C1 C2 120.0(4) . . ?
C2 C1 Eu1 172.5(3) . 1_656 ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 120.4(4) . . ?
C7 C2 C3 118.9(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 121.7(4) . . ?
C6 C5 C4 118.9(5) . . ?
C6 C5 C8 119.3(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 118.1(4) . . ?
C9 C8 C12 117.7(4) . . ?
C12 C8 C5 124.1(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.8(5) . . ?
C11 C10 H10 121.1 . . ?
N1 C11 C10 122.4(4) . . ?
N1 C11 C13 114.6(4) . . ?
C10 C11 C13 123.0(4) . . ?
N1 C12 C8 121.2(4) . . ?
N1 C12 C14 113.6(4) . . ?
C8 C12 C14 125.1(4) . . ?
O3 C13 O4 125.4(4) . . ?
O3 C13 C11 118.3(4) . . ?
O4 C13 C11 116.3(4) . . ?
O5 C14 O6 124.0(5) . . ?
O5 C14 C12 121.5(5) . . ?
O6 C14 C12 114.4(4) . . ?
H11A O11 H11B 104.5 . . ?

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
O7 H7A O3 0.86 1.95 2.806(5) 170.7 4_576
O8 H8B O4 0.88 1.88 2.706(5) 155.8 4_576
O9 H9B O2 0.87 2.06 2.745(5) 135.8 3_666
O10 H10B O11 0.88 1.99 2.831(5) 159.7 .

# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 78 15 ' '
2 1.000 0.500 0.500 78 15 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.006
_oxdiff_exptl_absorpt_empirical_full_min 0.626
