# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Gd(3)
_database_code_depnum_ccdc_archive 'CCDC 1564347'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Gd(INNO)(Bza)2(H2O)2]H2O,12aug22d'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 Gd2 N2 O18), H2 O'
_chemical_formula_sum            'C20 H20 Gd N O10'
_chemical_formula_weight         591.62
_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'
Gd Gd -0.1653 3.9035 '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                   16.2952(11)
_cell_length_b                   14.3563(7)
_cell_length_c                   9.5659(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.861(5)
_cell_angle_gamma                90
_cell_volume                     2235.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.2585
_cell_measurement_theta_min      2.8320
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    3.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.326
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2832
_reflns_number_total             3058
_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       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_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         1.498
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.066
_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)+(0.0170P)²+6.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0525
_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. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5A = O5-H5B
 0.96 with sigma of 0.02
 H5A-H5B
 1.52 with sigma of 0.02
 H5B-H1_$2
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5) H6A(0.5) H6B(0.5)
6.a Free rotating group:
 O6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.5000 0.01828(2) 0.7500 0.01838(5) Uani 1 2 d S T P . .
O1 O 0.58779(12) -0.02756(14) 0.5797(2) 0.0314(4) Uani 1 1 d . . . . .
N1 N 0.86458(17) -0.1707(2) 0.6590(3) 0.0392(6) Uani 0.5 1 d . . . . .
O3 O 0.9366(2) -0.1989(3) 0.7104(4) 0.0385(9) Uani 0.5 1 d . . . . .
H1 H 0.9366(2) -0.1989(3) 0.7104(4) 0.0385(9) Uani 0.5 1 d D . . . .
C12 C 0.86458(17) -0.1707(2) 0.6590(3) 0.0392(6) Uani 0.5 1 d . . . . .
C1 C 0.63816(14) -0.05723(17) 0.4967(2) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.71835(15) -0.09617(17) 0.5542(3) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.77716(18) -0.1244(2) 0.4658(3) 0.0360(6) Uani 1 1 d . . . . .
C4 C 0.8504(2) -0.1617(3) 0.5192(4) 0.0430(8) Uani 1 1 d . . . . .
C5 C 0.8070(2) -0.1441(3) 0.7474(3) 0.0524(10) Uani 1 1 d . . . . .
C6 C 0.7333(2) -0.1065(3) 0.6966(3) 0.0416(8) Uani 1 1 d . . . . .
O2 O 0.62585(12) -0.05694(15) 0.36665(18) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.54734(12) -0.13664(12) 0.83630(17) 0.0272(4) Uani 1 1 d . . . . .
O5 O 0.46424(14) 0.15613(13) 0.88061(18) 0.0341(5) Uani 1 1 d D . . . .
C7 C 0.5000 -0.1804(2) 0.7500 0.0244(7) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2840(2) 0.7500 0.0299(8) Uani 1 2 d S T P . .
C9 C 0.5581(2) -0.3318(2) 0.8314(4) 0.0440(8) Uani 1 1 d . . . . .
C10 C 0.5583(3) -0.4288(3) 0.8302(5) 0.0680(13) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4758(3) 0.7500 0.078(2) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5406 0.7500 0.094 Uiso 1 2 calc RS T P . .
O6 O 0.2764(9) 0.1548(11) 0.937(2) 0.206(6) Uani 0.5 1 d . . . . .
H6A H 0.2576 0.2044 0.8987 0.308 Uiso 0.5 1 d G . . . .
H6B H 0.3249 0.1503 0.9087 0.308 Uiso 0.5 1 d G . . . .
H6 H 0.695(2) -0.088(3) 0.758(4) 0.049(10) Uiso 1 1 d . . . . .
H5A H 0.451(3) 0.150(3) 0.975(2) 0.078(14) Uiso 1 1 d D . . . .
H3 H 0.768(2) -0.116(3) 0.368(4) 0.054(11) Uiso 1 1 d . . . . .
H5 H 0.815(3) -0.152(3) 0.850(5) 0.080(14) Uiso 1 1 d . . . . .
H9 H 0.598(2) -0.299(2) 0.883(4) 0.045(10) Uiso 1 1 d . . . . .
H4 H 0.892(2) -0.181(3) 0.462(4) 0.055(11) Uiso 1 1 d . . . . .
H10 H 0.605(3) -0.459(3) 0.884(5) 0.078(14) Uiso 1 1 d . . . . .
H5B H 0.476(3) 0.2200(18) 0.868(4) 0.18(3) Uiso 1 1 d 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
Gd1 O1 2.3167(19) 2_656 ?
Gd1 O1 2.3167(19) . ?
Gd1 O2 2.3518(18) 6_556 ?
Gd1 O2 2.3518(18) 5_656 ?
Gd1 O4 2.4820(17) 2_656 ?
Gd1 O4 2.4820(17) . ?
Gd1 O5 2.4269(19) . ?
Gd1 O5 2.4268(19) 2_656 ?
Gd1 C7 2.852(4) . ?
O1 C1 1.245(3) . ?
N1 O3 1.314(4) . ?
N1 C4 1.352(4) . ?
N1 C5 1.349(5) . ?
C1 C2 1.500(3) . ?
C1 O2 1.251(3) . ?
C2 C3 1.371(4) . ?
C2 C6 1.380(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.95(4) . ?
C4 H4 0.94(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.99(4) . ?
C6 H6 0.92(4) . ?
O2 Gd1 2.3517(18) 5_656 ?
O4 C7 1.268(2) . ?
O5 H5A 0.944(18) . ?
O5 H5B 0.947(19) . ?
C7 O4 1.268(2) 2_656 ?
C7 C8 1.488(5) . ?
C8 C9 1.377(4) 2_656 ?
C8 C9 1.377(4) . ?
C9 C10 1.393(5) . ?
C9 H9 0.93(4) . ?
C10 C11 1.369(5) . ?
C10 H10 0.99(5) . ?
C11 C10 1.369(5) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8496 . ?

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 Gd1 O1 146.99(10) 2_656 . ?
O1 Gd1 O2 81.16(7) . 6_556 ?
O1 Gd1 O2 106.73(7) . 5_656 ?
O1 Gd1 O2 106.73(7) 2_656 6_556 ?
O1 Gd1 O2 81.15(7) 2_656 5_656 ?
O1 Gd1 O4 72.79(7) 2_656 . ?
O1 Gd1 O4 72.79(7) . 2_656 ?
O1 Gd1 O4 77.69(6) 2_656 2_656 ?
O1 Gd1 O4 77.69(6) . . ?
O1 Gd1 O5 72.36(7) 2_656 . ?
O1 Gd1 O5 140.02(7) 2_656 2_656 ?
O1 Gd1 O5 140.02(7) . . ?
O1 Gd1 O5 72.36(7) . 2_656 ?
O1 Gd1 C7 73.49(5) . . ?
O1 Gd1 C7 73.50(5) 2_656 . ?
O2 Gd1 O2 152.70(10) 6_556 5_656 ?
O2 Gd1 O4 128.21(7) 6_556 2_656 ?
O2 Gd1 O4 78.72(7) 6_556 . ?
O2 Gd1 O4 128.21(7) 5_656 . ?
O2 Gd1 O4 78.72(7) 5_656 2_656 ?
O2 Gd1 O5 79.97(7) 6_556 2_656 ?
O2 Gd1 O5 77.84(7) 5_656 2_656 ?
O2 Gd1 O5 79.97(7) 5_656 . ?
O2 Gd1 O5 77.84(7) 6_556 . ?
O2 Gd1 C7 103.65(5) 6_556 . ?
O2 Gd1 C7 103.65(5) 5_656 . ?
O4 Gd1 O4 52.69(8) . 2_656 ?
O4 Gd1 C7 26.34(4) 2_656 . ?
O4 Gd1 C7 26.34(4) . . ?
O5 Gd1 O4 129.65(6) . . ?
O5 Gd1 O4 145.42(7) . 2_656 ?
O5 Gd1 O4 129.65(6) 2_656 2_656 ?
O5 Gd1 O4 145.42(7) 2_656 . ?
O5 Gd1 O5 70.74(9) 2_656 . ?
O5 Gd1 C7 144.63(5) 2_656 . ?
O5 Gd1 C7 144.63(5) . . ?
C1 O1 Gd1 174.50(17) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 120.4(3) . . ?
O3 N1 C5 119.2(3) . . ?
C4 N1 H1 120.4(3) . . ?
C5 N1 H1 119.2(3) . . ?
C5 N1 C4 120.2(3) . . ?
N1 O3 H1 0.0(3) . . ?
O1 C1 C2 119.0(2) . . ?
O1 C1 O2 123.7(2) . . ?
O2 C1 C2 117.3(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C6 118.9(2) . . ?
C6 C2 C1 120.6(2) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119(2) . . ?
C4 C3 H3 121(2) . . ?
N1 C4 C3 120.3(3) . . ?
N1 C4 H4 117(2) . . ?
C3 C4 H4 122(2) . . ?
N1 C5 C6 120.6(3) . . ?
N1 C5 H5 122(3) . . ?
C6 C5 H5 117(3) . . ?
C2 C6 C5 119.7(3) . . ?
C2 C6 H6 121(2) . . ?
C5 C6 H6 120(2) . . ?
C1 O2 Gd1 124.45(16) . 5_656 ?
C7 O4 Gd1 93.35(17) . . ?
Gd1 O5 H5A 119(2) . . ?
Gd1 O5 H5B 132(3) . . ?
H5A O5 H5B 106(3) . . ?
O4 C7 Gd1 60.31(16) 2_656 . ?
O4 C7 Gd1 60.31(16) . . ?
O4 C7 O4 120.6(3) . 2_656 ?
O4 C7 C8 119.69(16) 2_656 . ?
O4 C7 C8 119.69(16) . . ?
C8 C7 Gd1 180.0 . . ?
C9 C8 C7 119.84(19) . . ?
C9 C8 C7 119.83(19) 2_656 . ?
C9 C8 C9 120.3(4) 2_656 . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 119(2) . . ?
C10 C9 H9 121(2) . . ?
C9 C10 H10 116(3) . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 124(3) . . ?
C10 C11 C10 120.9(5) . 2_656 ?
C10 C11 H11 119.6 2_656 . ?
C10 C11 H11 119.6 . . ?
H6A O6 H6B 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
O6 H6A O6 0.85 2.64 3.13(4) 118.0 7_557
O6 H6B O5 0.85 2.30 3.134(14) 166.7 .
O5 H5A O4 0.944(18) 1.81(2) 2.738(2) 167(4) 5_657
O5 H5B O3 0.947(19) 1.987(19) 2.667(4) 127(2) 3_455
O5 H5B O3 0.947(19) 2.01(4) 2.800(4) 140(5) 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
Gd1 O4 C7 O4 0.001(1) . . . 2_656 ?
Gd1 O4 C7 C8 180.000(0) . . . . ?
O1 C1 C2 C3 -176.2(3) . . . . ?
O1 C1 C2 C6 5.6(4) . . . . ?
O1 C1 O2 Gd1 -7.9(4) . . . 5_656 ?
N1 C5 C6 C2 0.1(6) . . . . ?
O3 N1 C4 C3 -174.3(4) . . . . ?
O3 N1 C5 C6 174.3(4) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C6 C5 178.8(3) . . . . ?
C2 C1 O2 Gd1 171.80(16) . . . 5_656 ?
C2 C3 C4 N1 0.0(5) . . . . ?
C3 C2 C6 C5 0.5(5) . . . . ?
C4 N1 C5 C6 -0.7(6) . . . . ?
C5 N1 C4 C3 0.6(6) . . . . ?
C6 C2 C3 C4 -0.6(5) . . . . ?
O2 C1 C2 C3 4.1(4) . . . . ?
O2 C1 C2 C6 -174.2(3) . . . . ?
O4 C7 C8 C9 172.1(2) 2_656 . . . ?
O4 C7 C8 C9 -7.9(2) . . . . ?
O4 C7 C8 C9 -7.9(2) 2_656 . . 2_656 ?
O4 C7 C8 C9 172.1(2) . . . 2_656 ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C8 C9 C10 0.5(3) 2_656 . . . ?
C9 C10 C11 C10 0.5(3) . . . 2_656 ?

_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_Y(7)
_database_code_depnum_ccdc_archive 'CCDC 1564348'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Y(INNO)(Bza)2(H2O)2]H2O,12nov24j'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 N2 O18 Y2), H2 O'
_chemical_formula_sum            'C20 H20 N O10 Y'
_chemical_formula_weight         523.28
_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'
Y Y -2.7962 3.5667 '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                   16.281(4)
_cell_length_b                   14.373(3)
_cell_length_c                   9.581(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.334(4)
_cell_angle_gamma                90
_cell_volume                     2238.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.451
_cell_measurement_theta_min      2.506
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.154
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2196
_reflns_number_total             2741
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         0.768
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.017
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H) groups, All C(H) groups
2. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5A = O5-H5B
 0.96 with sigma of 0.02
 H5A-H5B
 1.52 with sigma of 0.02
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 H5B-H1_$2
 2.15 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5) H6A(0.5) H6B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Y1 Y 0.5000 0.01828(3) 0.7500 0.02204(12) Uani 1 2 d S T P . .
O1 O 0.58803(12) -0.02532(16) 0.5866(2) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.86507(17) -0.1691(2) 0.6573(3) 0.0449(8) Uani 0.5 1 d . . . . .
O3 O 0.9365(2) -0.1988(3) 0.7093(4) 0.0423(10) Uani 0.5 1 d . . . . .
H1 H 0.9365(2) -0.1988(3) 0.7093(4) 0.0423(10) Uani 0.5 1 d D . . . .
C12 C 0.86507(17) -0.1691(2) 0.6573(3) 0.0449(8) Uani 0.5 1 d . . . . .
C1 C 0.63635(15) -0.0555(2) 0.5018(3) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.71714(16) -0.0948(2) 0.5562(3) 0.0277(6) Uani 1 1 d . . . . .
C3 C 0.77444(19) -0.1228(3) 0.4663(4) 0.0441(8) Uani 1 1 d . . . . .
C4 C 0.8486(2) -0.1604(3) 0.5175(4) 0.0507(10) Uani 1 1 d . . . . .
C5 C 0.8089(2) -0.1418(3) 0.7461(4) 0.0580(11) Uani 1 1 d . . . . .
C6 C 0.7354(2) -0.1041(3) 0.6965(4) 0.0475(9) Uani 1 1 d . . . . .
O2 O 0.62168(12) -0.05505(17) 0.3721(2) 0.0371(5) Uani 1 1 d . . . . .
O4 O 0.54631(13) -0.13366(15) 0.8376(2) 0.0354(5) Uani 1 1 d . . . . .
O5 O 0.46390(15) 0.15425(16) 0.8775(2) 0.0400(5) Uani 1 1 d D . . . .
C7 C 0.5000 -0.1780(3) 0.7500 0.0321(9) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2810(3) 0.7500 0.0361(10) Uani 1 2 d S T P . .
C9 C 0.5573(3) -0.3300(3) 0.8328(5) 0.0525(10) Uani 1 1 d . . . . .
C10 C 0.5582(3) -0.4251(3) 0.8316(6) 0.0822(15) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4730(5) 0.7500 0.093(3) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5377 0.7500 0.111 Uiso 1 2 calc RS T P . .
O6 O 0.2742(6) 0.1552(7) 0.9287(12) 0.136(4) Uani 0.5 1 d D . . . .
H6 H 0.711(3) -0.091(4) 0.756(4) 0.080(16) Uiso 1 1 d . . . . .
H5A H 0.469(3) 0.149(3) 0.979(2) 0.089(15) Uiso 1 1 d D . . . .
H3 H 0.756(2) -0.120(3) 0.369(4) 0.050(10) Uiso 1 1 d . . . . .
H5 H 0.825(2) -0.150(3) 0.838(5) 0.074(13) Uiso 1 1 d . . . . .
H9 H 0.591(3) -0.301(3) 0.873(4) 0.054(13) Uiso 1 1 d . . . . .
H4 H 0.882(2) -0.198(3) 0.465(4) 0.072(13) Uiso 1 1 d . . . . .
H10 H 0.606(3) -0.453(4) 0.894(6) 0.111(19) Uiso 1 1 d . . . . .
H5B H 0.423(2) 0.196(3) 0.859(5) 0.19(3) Uiso 1 1 d D . . . .
H6A H 0.311(10) 0.132(12) 0.861(14) 0.232 Uiso 0.5 1 d DR . . . .
H6B H 0.248(11) 0.208(9) 0.882(16) 0.232 Uiso 0.5 1 d DR . . . .


_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
Y1 O1 2.2709(19) . ?
Y1 O1 2.2709(19) 2_656 ?
Y1 O2 2.3031(19) 6_556 ?
Y1 O2 2.3031(19) 5_656 ?
Y1 O4 2.443(2) . ?
Y1 O4 2.443(2) 2_656 ?
Y1 O5 2.396(2) 2_656 ?
Y1 O5 2.396(2) . ?
Y1 C7 2.821(5) . ?
O1 C1 1.242(3) . ?
N1 O3 1.311(4) . ?
N1 C4 1.356(5) . ?
N1 C5 1.343(5) . ?
C1 C2 1.497(4) . ?
C1 O2 1.251(3) . ?
C2 C3 1.367(4) . ?
C2 C6 1.367(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.96(4) . ?
C4 H4 0.93(4) . ?
C5 C6 1.373(5) . ?
C5 H5 0.91(4) . ?
C6 H6 0.73(4) . ?
O2 Y1 2.3030(19) 5_656 ?
O4 C7 1.267(3) . ?
O5 H5A 0.973(18) . ?
O5 H5B 0.916(19) . ?
C7 O4 1.267(3) 2_656 ?
C7 C8 1.481(6) . ?
C8 C9 1.381(5) . ?
C8 C9 1.381(5) 2_656 ?
C9 C10 1.367(6) . ?
C9 H9 0.77(4) . ?
C10 C11 1.377(6) . ?
C10 H10 1.03(6) . ?
C11 C10 1.377(6) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 0.96(2) . ?
O6 H6B 0.96(2) . ?

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 Y1 O1 147.97(12) . 2_656 ?
O1 Y1 O2 105.78(7) 2_656 6_556 ?
O1 Y1 O2 81.65(8) 2_656 5_656 ?
O1 Y1 O2 81.65(8) . 6_556 ?
O1 Y1 O2 105.78(7) . 5_656 ?
O1 Y1 O4 73.21(8) . 2_656 ?
O1 Y1 O4 73.21(8) 2_656 . ?
O1 Y1 O4 78.21(7) . . ?
O1 Y1 O4 78.21(7) 2_656 2_656 ?
O1 Y1 O5 71.96(8) . 2_656 ?
O1 Y1 O5 139.45(8) . . ?
O1 Y1 O5 139.45(8) 2_656 2_656 ?
O1 Y1 O5 71.96(8) 2_656 . ?
O1 Y1 C7 73.98(6) 2_656 . ?
O1 Y1 C7 73.98(6) . . ?
O2 Y1 O2 153.46(12) 6_556 5_656 ?
O2 Y1 O4 77.96(8) 6_556 . ?
O2 Y1 O4 128.24(8) 6_556 2_656 ?
O2 Y1 O4 77.96(8) 5_656 2_656 ?
O2 Y1 O4 128.24(8) 5_656 . ?
O2 Y1 O5 77.47(8) 6_556 . ?
O2 Y1 O5 80.94(8) 5_656 . ?
O2 Y1 O5 77.47(8) 5_656 2_656 ?
O2 Y1 O5 80.94(8) 6_556 2_656 ?
O2 Y1 C7 103.27(6) 6_556 . ?
O2 Y1 C7 103.27(6) 5_656 . ?
O4 Y1 O4 53.27(9) 2_656 . ?
O4 Y1 C7 26.63(5) . . ?
O4 Y1 C7 26.63(5) 2_656 . ?
O5 Y1 O4 129.34(7) 2_656 2_656 ?
O5 Y1 O4 145.52(8) 2_656 . ?
O5 Y1 O4 129.34(7) . . ?
O5 Y1 O4 145.52(8) . 2_656 ?
O5 Y1 O5 70.69(11) . 2_656 ?
O5 Y1 C7 144.65(5) . . ?
O5 Y1 C7 144.65(5) 2_656 . ?
C1 O1 Y1 175.4(2) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 121.7(3) . . ?
O3 N1 C5 118.4(3) . . ?
C4 N1 H1 121.7(3) . . ?
C5 N1 H1 118.4(3) . . ?
C5 N1 C4 119.8(3) . . ?
N1 O3 H1 0.0(3) . . ?
O1 C1 C2 118.7(2) . . ?
O1 C1 O2 123.8(2) . . ?
O2 C1 C2 117.4(2) . . ?
C3 C2 C1 120.6(3) . . ?
C6 C2 C1 121.1(3) . . ?
C6 C2 C3 118.3(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 114(2) . . ?
C4 C3 H3 125(2) . . ?
N1 C4 C3 120.2(3) . . ?
N1 C4 H4 113(3) . . ?
C3 C4 H4 123(3) . . ?
N1 C5 C6 120.5(3) . . ?
N1 C5 H5 114(3) . . ?
C6 C5 H5 125(3) . . ?
C2 C6 C5 120.9(3) . . ?
C2 C6 H6 130(4) . . ?
C5 C6 H6 109(4) . . ?
C1 O2 Y1 127.91(17) . 5_656 ?
C7 O4 Y1 93.5(2) . . ?
Y1 O5 H5A 116(3) . . ?
Y1 O5 H5B 130(4) . . ?
H5A O5 H5B 106(3) . . ?
O4 C7 Y1 59.8(2) . . ?
O4 C7 Y1 59.8(2) 2_656 . ?
O4 C7 O4 119.6(4) 2_656 . ?
O4 C7 C8 120.2(2) . . ?
O4 C7 C8 120.2(2) 2_656 . ?
C8 C7 Y1 180.0 . . ?
C9 C8 C7 120.7(2) 2_656 . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 C9 118.7(5) . 2_656 ?
C8 C9 H9 117(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 122(3) . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 113(3) . . ?
C11 C10 H10 127(3) . . ?
C10 C11 C10 120.0(6) 2_656 . ?
C10 C11 H11 120.0 . . ?
C10 C11 H11 120.0 2_656 . ?
H6A O6 H6B 103(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
O5 H5A O4 0.973(18) 1.80(2) 2.760(3) 167(4) 5_657
O5 H5B O3 0.916(19) 2.10(2) 2.678(5) 120(2) 3_455
O6 H6A O5 0.96(2) 2.51(17) 3.155(9) 125(15) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O4 C7 O4 -0.001(1) . . . 2_656 ?
Y1 O4 C7 C8 180.000(0) . . . . ?
O1 C1 C2 C3 -175.4(3) . . . . ?
O1 C1 C2 C6 4.9(5) . . . . ?
O1 C1 O2 Y1 -8.4(4) . . . 5_656 ?
N1 C5 C6 C2 1.0(7) . . . . ?
O3 N1 C4 C3 -175.7(4) . . . . ?
O3 N1 C5 C6 175.5(4) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C1 C2 C6 C5 178.8(4) . . . . ?
C2 C1 O2 Y1 171.67(19) . . . 5_656 ?
C2 C3 C4 N1 -0.4(6) . . . . ?
C3 C2 C6 C5 -0.9(6) . . . . ?
C4 N1 C5 C6 -0.8(7) . . . . ?
C5 N1 C4 C3 0.5(6) . . . . ?
C6 C2 C3 C4 0.6(6) . . . . ?
O2 C1 C2 C3 4.5(5) . . . . ?
O2 C1 C2 C6 -175.2(3) . . . . ?
O4 C7 C8 C9 171.9(2) . . . 2_656 ?
O4 C7 C8 C9 -8.1(2) 2_656 . . 2_656 ?
O4 C7 C8 C9 -8.1(2) . . . . ?
O4 C7 C8 C9 171.9(2) 2_656 . . . ?
C7 C8 C9 C10 -179.1(4) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C9 C8 C9 C10 0.9(4) 2_656 . . . ?
C9 C10 C11 C10 0.9(4) . . . 2_656 ?

_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(2)
_database_code_depnum_ccdc_archive 'CCDC 1564345'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Eu(INNO)(Bza)2(H2O)2]H2O,13jan10a'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 Eu2 N2 O18), 2(H2 O0.5)'
_chemical_formula_sum            'C20 H20 Eu N O10'
_chemical_formula_weight         586.33
_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           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                   16.395(4)
_cell_length_b                   14.508(3)
_cell_length_c                   9.627(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.026(3)
_cell_angle_gamma                90
_cell_volume                     2286.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.246
_cell_measurement_theta_min      2.638
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7066
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.876
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2448
_reflns_number_total             2817
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         2.864
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.066
_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)+(0.0220P)²+5.2840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H) groups, All C(H) groups
2. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5A = O5-H5B
 0.96 with sigma of 0.02
 H5A-H5B
 1.52 with sigma of 0.02
 O6-H6B = O6-H6A
 0.96 with sigma of 0.02
 H6B-H6A
 1.52 with sigma of 0.02
 H5B-H1_$2
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.5000 0.01847(2) 0.7500 0.02666(8) Uani 1 2 d S T P . .
O1 O 0.58845(15) -0.02683(18) 0.5787(3) 0.0418(6) Uani 1 1 d . . . . .
N1 N 0.8647(2) -0.1695(3) 0.6594(4) 0.0502(9) Uani 0.5 1 d . . . . .
O3 O 0.9361(3) -0.1986(4) 0.7112(6) 0.0469(12) Uani 0.5 1 d . . . . .
H1 H 0.9361(3) -0.1986(4) 0.7112(6) 0.0469(12) Uani 0.5 1 d D . . . .
C12 C 0.8647(2) -0.1695(3) 0.6594(4) 0.0502(9) Uani 0.5 1 d . . . . .
C1 C 0.63842(17) -0.0570(2) 0.4962(3) 0.0278(6) Uani 1 1 d . . . . .
C2 C 0.71850(19) -0.0957(2) 0.5549(3) 0.0315(7) Uani 1 1 d . . . . .
C3 C 0.7776(2) -0.1240(3) 0.4667(4) 0.0494(10) Uani 1 1 d . . . . .
C4 C 0.8500(3) -0.1612(4) 0.5206(5) 0.0605(13) Uani 1 1 d . . . . .
C5 C 0.8071(3) -0.1430(4) 0.7467(5) 0.0656(14) Uani 1 1 d . . . . .
C6 C 0.7340(3) -0.1055(4) 0.6954(4) 0.0542(11) Uani 1 1 d . . . . .
O2 O 0.62649(14) -0.0571(2) 0.3671(3) 0.0434(6) Uani 1 1 d . . . . .
O4 O 0.54717(15) -0.13668(17) 0.8363(2) 0.0370(5) Uani 1 1 d . . . . .
O5 O 0.46472(18) 0.15626(19) 0.8809(3) 0.0459(6) Uani 1 1 d D . . . .
C7 C 0.5000 -0.1800(3) 0.7500 0.0342(10) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2830(4) 0.7500 0.0393(11) Uani 1 2 d S T P . .
C9 C 0.5579(3) -0.3309(3) 0.8300(6) 0.0572(11) Uani 1 1 d . . . . .
C10 C 0.5579(4) -0.4264(4) 0.8298(8) 0.0872(19) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4732(5) 0.7500 0.094(3) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5373 0.7500 0.113 Uiso 1 2 calc RS T P . .
O6 O 0.2708(7) 0.1490(9) 0.9252(17) 0.144(5) Uani 0.5 1 d D . . . .
H6 H 0.695(3) -0.086(3) 0.755(5) 0.071(15) Uiso 1 1 d . . . . .
H5A H 0.459(3) 0.156(3) 0.976(2) 0.065(14) Uiso 1 1 d D . . . .
H3 H 0.767(3) -0.118(3) 0.378(5) 0.063(14) Uiso 1 1 d . . . . .
H5 H 0.819(3) -0.155(4) 0.839(6) 0.090(18) Uiso 1 1 d . . . . .
H9 H 0.594(3) -0.300(3) 0.875(5) 0.049(13) Uiso 1 1 d . . . . .
H4 H 0.889(3) -0.177(3) 0.465(5) 0.073(16) Uiso 1 1 d . . . . .
H10 H 0.600(4) -0.454(4) 0.889(7) 0.087(18) Uiso 1 1 d . . . . .
H5B H 0.4267(19) 0.194(3) 0.837(5) 0.13(3) Uiso 1 1 d D . . . .
H6A H 0.287(4) 0.205(4) 0.972(8) 0.154 Uiso 1 1 d DR . . . .
H6B H 0.314(4) 0.135(5) 0.866(7) 0.154 Uiso 1 1 d DR . . . .


_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 2.346(2) . ?
Eu1 O1 2.346(2) 2_656 ?
Eu1 C1 3.242(3) 5_656 ?
Eu1 C1 3.242(3) 6_556 ?
Eu1 O2 2.375(2) 6_556 ?
Eu1 O2 2.375(2) 5_656 ?
Eu1 O4 2.508(2) . ?
Eu1 O4 2.508(2) 2_656 ?
Eu1 O5 2.449(3) . ?
Eu1 O5 2.449(3) 2_656 ?
Eu1 C7 2.880(5) . ?
O1 C1 1.250(4) . ?
N1 O3 1.318(5) . ?
N1 C4 1.351(6) . ?
N1 C5 1.352(6) . ?
C1 Eu1 3.242(3) 5_656 ?
C1 C2 1.510(4) . ?
C1 O2 1.248(4) . ?
C2 C3 1.383(5) . ?
C2 C6 1.370(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.87(5) . ?
C4 H4 0.88(5) . ?
C5 C6 1.384(6) . ?
C5 H5 0.91(6) . ?
C6 H6 0.92(5) . ?
O2 Eu1 2.375(2) 5_656 ?
O4 C7 1.271(3) . ?
O5 H5A 0.929(18) . ?
O5 H5B 0.919(19) . ?
C7 O4 1.271(3) 2_656 ?
C7 C8 1.493(7) . ?
C8 C9 1.379(5) 2_656 ?
C8 C9 1.379(5) . ?
C9 C10 1.386(7) . ?
C9 H9 0.84(4) . ?
C10 C11 1.370(7) . ?
C10 H10 0.95(6) . ?
C11 C10 1.370(7) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 0.96(2) . ?
O6 H6B 0.96(2) . ?

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 O1 147.47(13) . 2_656 ?
O1 Eu1 C1 88.24(9) 2_656 6_556 ?
O1 Eu1 C1 97.31(9) 2_656 5_656 ?
O1 Eu1 C1 88.24(9) . 5_656 ?
O1 Eu1 C1 97.31(9) . 6_556 ?
O1 Eu1 O2 80.98(9) . 6_556 ?
O1 Eu1 O2 106.80(9) 2_656 6_556 ?
O1 Eu1 O2 106.80(9) . 5_656 ?
O1 Eu1 O2 80.98(9) 2_656 5_656 ?
O1 Eu1 O4 72.95(9) 2_656 . ?
O1 Eu1 O4 77.89(9) 2_656 2_656 ?
O1 Eu1 O4 77.89(9) . . ?
O1 Eu1 O4 72.96(9) . 2_656 ?
O1 Eu1 O5 72.27(9) 2_656 . ?
O1 Eu1 O5 139.63(10) 2_656 2_656 ?
O1 Eu1 O5 139.63(10) . . ?
O1 Eu1 O5 72.27(9) . 2_656 ?
O1 Eu1 C7 73.73(7) . . ?
O1 Eu1 C7 73.73(7) 2_656 . ?
C1 Eu1 C1 160.15(12) 6_556 5_656 ?
O2 Eu1 C1 150.04(9) 6_556 5_656 ?
O2 Eu1 C1 18.60(8) 6_556 6_556 ?
O2 Eu1 C1 18.60(8) 5_656 5_656 ?
O2 Eu1 C1 150.04(9) 5_656 6_556 ?
O2 Eu1 O2 152.68(15) 6_556 5_656 ?
O2 Eu1 O4 78.95(9) 5_656 2_656 ?
O2 Eu1 O4 128.00(9) 6_556 2_656 ?
O2 Eu1 O4 78.95(9) 6_556 . ?
O2 Eu1 O4 128.00(9) 5_656 . ?
O2 Eu1 O5 77.70(10) 5_656 2_656 ?
O2 Eu1 O5 77.70(10) 6_556 . ?
O2 Eu1 O5 80.07(10) 6_556 2_656 ?
O2 Eu1 O5 80.07(10) 5_656 . ?
O2 Eu1 C7 103.66(7) 5_656 . ?
O2 Eu1 C7 103.66(7) 6_556 . ?
O4 Eu1 C1 73.78(8) . 6_556 ?
O4 Eu1 C1 126.06(8) . 5_656 ?
O4 Eu1 C1 126.07(8) 2_656 6_556 ?
O4 Eu1 C1 73.78(8) 2_656 5_656 ?
O4 Eu1 O4 52.29(11) . 2_656 ?
O4 Eu1 C7 26.14(5) . . ?
O4 Eu1 C7 26.14(5) 2_656 . ?
O5 Eu1 C1 70.02(9) 2_656 5_656 ?
O5 Eu1 C1 93.45(9) . 5_656 ?
O5 Eu1 C1 93.46(9) 2_656 6_556 ?
O5 Eu1 C1 70.02(9) . 6_556 ?
O5 Eu1 O4 129.74(8) 2_656 2_656 ?
O5 Eu1 O4 129.75(8) . . ?
O5 Eu1 O4 145.72(9) 2_656 . ?
O5 Eu1 O4 145.72(9) . 2_656 ?
O5 Eu1 O5 70.55(13) 2_656 . ?
O5 Eu1 C7 144.72(6) 2_656 . ?
O5 Eu1 C7 144.72(6) . . ?
C7 Eu1 C1 99.93(6) . 6_556 ?
C7 Eu1 C1 99.93(6) . 5_656 ?
C1 O1 Eu1 174.1(2) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 120.7(4) . . ?
O3 N1 C5 119.4(4) . . ?
C4 N1 H1 120.7(4) . . ?
C4 N1 C5 119.7(3) . . ?
C5 N1 H1 119.4(4) . . ?
N1 O3 H1 0.0(3) . . ?
O1 C1 Eu1 86.99(19) . 5_656 ?
O1 C1 C2 118.6(3) . . ?
C2 C1 Eu1 154.0(2) . 5_656 ?
O2 C1 Eu1 37.38(15) . 5_656 ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 117.4(3) . . ?
C3 C2 C1 120.2(3) . . ?
C6 C2 C1 121.3(3) . . ?
C6 C2 C3 118.4(3) . . ?
C2 C3 H3 118(3) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 122(3) . . ?
N1 C4 C3 120.7(4) . . ?
N1 C4 H4 119(3) . . ?
C3 C4 H4 120(3) . . ?
N1 C5 C6 120.7(4) . . ?
N1 C5 H5 116(4) . . ?
C6 C5 H5 123(4) . . ?
C2 C6 C5 120.3(4) . . ?
C2 C6 H6 119(3) . . ?
C5 C6 H6 121(3) . . ?
C1 O2 Eu1 124.0(2) . 5_656 ?
C7 O4 Eu1 93.5(2) . . ?
Eu1 O5 H5A 123(3) . . ?
Eu1 O5 H5B 115(4) . . ?
H5A O5 H5B 111(3) . . ?
O4 C7 Eu1 60.4(2) 2_656 . ?
O4 C7 Eu1 60.4(2) . . ?
O4 C7 O4 120.7(5) . 2_656 ?
O4 C7 C8 119.6(2) 2_656 . ?
O4 C7 C8 119.6(2) . . ?
C8 C7 Eu1 180.0 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 C7 120.3(3) 2_656 . ?
C9 C8 C9 119.5(6) 2_656 . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 118(3) . . ?
C10 C9 H9 122(3) . . ?
C9 C10 H10 115(4) . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 125(4) . . ?
C10 C11 C10 120.5(7) 2_656 . ?
C10 C11 H11 119.7 . . ?
C10 C11 H11 119.7 2_656 . ?
H6A O6 H6B 105(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
O5 H5A O4 0.929(18) 1.833(19) 2.754(3) 171(4) 5_657
O5 H5B O3 0.919(19) 1.982(19) 2.691(6) 133(3) 3_455
O6 H6A O6 0.96(2) 2.54(5) 3.35(3) 142(6) 7_557
O6 H6B O5 0.96(2) 2.49(6) 3.232(11) 135(6) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 C1 C2 C3 15.6(7) 5_656 . . . ?
Eu1 C1 C2 C6 -163.0(4) 5_656 . . . ?
Eu1 O4 C7 O4 -0.002(1) . . . 2_656 ?
Eu1 O4 C7 C8 180.000(0) . . . . ?
O1 C1 C2 C3 -175.7(4) . . . . ?
O1 C1 C2 C6 5.7(5) . . . . ?
O1 C1 O2 Eu1 -8.3(5) . . . 5_656 ?
N1 C5 C6 C2 0.7(8) . . . . ?
O3 N1 C4 C3 -174.9(5) . . . . ?
O3 N1 C5 C6 175.0(5) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C1 C2 C6 C5 178.6(4) . . . . ?
C2 C1 O2 Eu1 171.8(2) . . . 5_656 ?
C2 C3 C4 N1 -0.7(8) . . . . ?
C3 C2 C6 C5 0.0(7) . . . . ?
C4 N1 C5 C6 -1.4(8) . . . . ?
C5 N1 C4 C3 1.4(8) . . . . ?
C6 C2 C3 C4 0.0(7) . . . . ?
O2 C1 C2 C3 4.2(5) . . . . ?
O2 C1 C2 C6 -174.4(4) . . . . ?
O4 C7 C8 C9 -8.5(3) . . . . ?
O4 C7 C8 C9 171.5(3) 2_656 . . . ?
O4 C7 C8 C9 -8.5(3) 2_656 . . 2_656 ?
O4 C7 C8 C9 171.5(3) . . . 2_656 ?
C7 C8 C9 C10 -179.9(5) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C8 C9 C10 0.1(5) 2_656 . . . ?
C9 C10 C11 C10 0.1(5) . . . 2_656 ?

_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_Tb(4)
_database_code_depnum_ccdc_archive 'CCDC 1564349'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Tb(INNO)(Bza)2(H2O)2]H2O,13jan14e'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 N2 O18 Tb2), H2 O'
_chemical_formula_sum            'C20 H20 N O10 Tb'
_chemical_formula_weight         593.29
_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           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                   16.302(3)
_cell_length_b                   14.411(2)
_cell_length_c                   9.5734(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.006(2)
_cell_angle_gamma                90
_cell_volume                     2246.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.561
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.563
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2594
_reflns_number_total             2858
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         2.405
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.054
_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)+(0.0280P)²+4.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0642
_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. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5A = O5-H5B
 0.96 with sigma of 0.02
 H5A-H5B
 1.52 with sigma of 0.02
 H5B-H1_$2
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5) H6A(0.5) H6B(0.5)
6.a Free rotating group:
 O6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.5000 0.01873(2) 0.7500 0.02365(7) Uani 1 2 d S T P . .
O1 O 0.58825(15) -0.02616(17) 0.5817(3) 0.0395(6) Uani 1 1 d . . . . .
N1 N 0.8651(2) -0.1689(3) 0.6581(4) 0.0460(8) Uani 0.5 1 d . . . . .
O3 O 0.9362(3) -0.1988(3) 0.7103(5) 0.0435(11) Uani 0.5 1 d . . . . .
H1 H 0.9362(3) -0.1988(3) 0.7103(5) 0.0435(11) Uani 0.5 1 d D . . . .
C12 C 0.8651(2) -0.1689(3) 0.6581(4) 0.0460(8) Uani 0.5 1 d . . . . .
C1 C 0.63752(16) -0.0564(2) 0.4984(3) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.71804(18) -0.0952(2) 0.5548(3) 0.0286(6) Uani 1 1 d . . . . .
C3 C 0.7768(2) -0.1239(3) 0.4654(4) 0.0463(9) Uani 1 1 d . . . . .
C4 C 0.8499(2) -0.1607(3) 0.5186(5) 0.0541(11) Uani 1 1 d . . . . .
C5 C 0.8084(3) -0.1417(4) 0.7466(4) 0.0601(12) Uani 1 1 d . . . . .
C6 C 0.7347(2) -0.1046(3) 0.6965(4) 0.0497(10) Uani 1 1 d . . . . .
O2 O 0.62441(14) -0.0573(2) 0.3687(2) 0.0392(5) Uani 1 1 d . . . . .
O4 O 0.54694(14) -0.13498(16) 0.8365(2) 0.0346(5) Uani 1 1 d . . . . .
O5 O 0.46426(17) 0.15556(18) 0.8796(2) 0.0416(6) Uani 1 1 d D . . . .
C7 C 0.5000 -0.1787(3) 0.7500 0.0322(9) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2819(3) 0.7500 0.0368(10) Uani 1 2 d S T P . .
C9 C 0.5579(3) -0.3297(3) 0.8307(5) 0.0531(10) Uani 1 1 d . . . . .
C10 C 0.5584(4) -0.4253(4) 0.8302(7) 0.0823(17) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4727(5) 0.7500 0.089(3) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5372 0.7500 0.107 Uiso 1 2 calc RS T P . .
O6 O 0.2730(6) 0.1520(8) 0.9275(13) 0.113(3) Uani 0.5 1 d . . . . .
H6A H 0.2935 0.1171 0.8669 0.170 Uiso 0.5 1 d G . . . .
H6B H 0.2849 0.2067 0.9022 0.170 Uiso 0.5 1 d G . . . .
H6 H 0.697(3) -0.091(4) 0.757(6) 0.083(17) Uiso 1 1 d . . . . .
H5A H 0.462(3) 0.155(3) 0.976(2) 0.064(13) Uiso 1 1 d D . . . .
H3 H 0.763(3) -0.116(3) 0.372(5) 0.059(13) Uiso 1 1 d . . . . .
H5 H 0.817(3) -0.155(3) 0.840(5) 0.065(14) Uiso 1 1 d . . . . .
H9 H 0.594(3) -0.303(3) 0.886(5) 0.055(13) Uiso 1 1 d . . . . .
H4 H 0.892(3) -0.182(3) 0.465(5) 0.060(13) Uiso 1 1 d . . . . .
H10 H 0.605(4) -0.453(5) 0.898(7) 0.10(2) Uiso 1 1 d . . . . .
H5B H 0.4236(19) 0.195(3) 0.840(5) 0.20(4) Uiso 1 1 d 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 2.308(2) . ?
Tb1 O1 2.308(2) 2_656 ?
Tb1 O2 2.339(2) 6_556 ?
Tb1 O2 2.339(2) 5_656 ?
Tb1 O4 2.472(2) . ?
Tb1 O4 2.472(2) 2_656 ?
Tb1 O5 2.417(2) 2_656 ?
Tb1 O5 2.417(2) . ?
Tb1 C7 2.845(5) . ?
O1 C1 1.240(4) . ?
N1 O3 1.310(5) . ?
N1 C4 1.351(5) . ?
N1 C5 1.345(6) . ?
C1 C2 1.501(4) . ?
C1 O2 1.250(3) . ?
C2 C3 1.380(5) . ?
C2 C6 1.376(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.92(5) . ?
C4 H4 0.93(5) . ?
C5 C6 1.378(5) . ?
C5 H5 0.92(5) . ?
C6 H6 0.89(5) . ?
O2 Tb1 2.339(2) 5_656 ?
O4 C7 1.266(3) . ?
O5 H5A 0.927(19) . ?
O5 H5B 0.94(2) . ?
C7 O4 1.266(3) 2_656 ?
C7 C8 1.487(7) . ?
C8 C9 1.374(5) . ?
C8 C9 1.374(5) 2_656 ?
C9 C10 1.378(7) . ?
C9 H9 0.86(5) . ?
C10 C11 1.372(7) . ?
C10 H10 1.06(7) . ?
C11 C10 1.372(7) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 0.8500 . ?
O6 H6B 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 Tb1 O1 147.45(13) . 2_656 ?
O1 Tb1 O2 106.49(8) 2_656 6_556 ?
O1 Tb1 O2 81.33(9) 2_656 5_656 ?
O1 Tb1 O2 81.33(9) . 6_556 ?
O1 Tb1 O2 106.49(8) . 5_656 ?
O1 Tb1 O4 73.04(9) . 2_656 ?
O1 Tb1 O4 73.04(9) 2_656 . ?
O1 Tb1 O4 77.84(8) . . ?
O1 Tb1 O4 77.85(8) 2_656 2_656 ?
O1 Tb1 O5 72.22(9) . 2_656 ?
O1 Tb1 O5 139.70(9) . . ?
O1 Tb1 O5 139.70(9) 2_656 2_656 ?
O1 Tb1 O5 72.22(9) 2_656 . ?
O1 Tb1 C7 73.72(6) 2_656 . ?
O1 Tb1 C7 73.72(6) . . ?
O2 Tb1 O2 152.53(14) 6_556 5_656 ?
O2 Tb1 O4 78.74(9) 6_556 . ?
O2 Tb1 O4 128.37(9) 6_556 2_656 ?
O2 Tb1 O4 78.74(9) 5_656 2_656 ?
O2 Tb1 O4 128.37(9) 5_656 . ?
O2 Tb1 O5 77.49(9) 6_556 . ?
O2 Tb1 O5 80.17(9) 5_656 . ?
O2 Tb1 O5 77.48(9) 5_656 2_656 ?
O2 Tb1 O5 80.17(9) 6_556 2_656 ?
O2 Tb1 C7 103.73(7) 6_556 . ?
O2 Tb1 C7 103.73(7) 5_656 . ?
O4 Tb1 O4 52.72(10) 2_656 . ?
O4 Tb1 C7 26.36(5) . . ?
O4 Tb1 C7 26.36(5) 2_656 . ?
O5 Tb1 O4 129.63(8) 2_656 2_656 ?
O5 Tb1 O4 145.51(9) 2_656 . ?
O5 Tb1 O4 129.63(8) . . ?
O5 Tb1 O4 145.51(9) . 2_656 ?
O5 Tb1 O5 70.65(12) . 2_656 ?
O5 Tb1 C7 144.67(6) . . ?
O5 Tb1 C7 144.67(6) 2_656 . ?
C1 O1 Tb1 174.7(2) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 121.2(4) . . ?
O3 N1 C5 118.6(4) . . ?
C4 N1 H1 121.2(4) . . ?
C5 N1 H1 118.6(4) . . ?
C5 N1 C4 120.1(3) . . ?
N1 O3 H1 0.0(3) . . ?
O1 C1 C2 118.9(3) . . ?
O1 C1 O2 124.0(3) . . ?
O2 C1 C2 117.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C6 C2 C1 121.0(3) . . ?
C6 C2 C3 118.3(3) . . ?
C2 C3 H3 115(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 125(3) . . ?
N1 C4 C3 120.6(4) . . ?
N1 C4 H4 115(3) . . ?
C3 C4 H4 125(3) . . ?
N1 C5 C6 120.6(4) . . ?
N1 C5 H5 118(3) . . ?
C6 C5 H5 121(3) . . ?
C2 C6 C5 120.3(4) . . ?
C2 C6 H6 121(4) . . ?
C5 C6 H6 119(4) . . ?
C1 O2 Tb1 125.4(2) . 5_656 ?
C7 O4 Tb1 93.5(2) . . ?
Tb1 O5 H5A 122(3) . . ?
Tb1 O5 H5B 118(4) . . ?
H5A O5 H5B 110(3) . . ?
O4 C7 Tb1 60.2(2) . . ?
O4 C7 Tb1 60.2(2) 2_656 . ?
O4 C7 O4 120.3(4) 2_656 . ?
O4 C7 C8 119.8(2) . . ?
O4 C7 C8 119.8(2) 2_656 . ?
C8 C7 Tb1 180.0 . . ?
C9 C8 C7 120.1(3) 2_656 . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 C9 119.8(5) . 2_656 ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 123(3) . . ?
C10 C9 H9 116(3) . . ?
C9 C10 H10 113(4) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 128(4) . . ?
C10 C11 C10 120.4(7) . 2_656 ?
C10 C11 H11 119.8 2_656 . ?
C10 C11 H11 119.8 . . ?
H6A O6 H6B 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
O5 H5A O4 0.927(19) 1.83(2) 2.750(3) 171(4) 5_657
O5 H5B O3 0.94(2) 1.99(2) 2.676(5) 129(3) 3_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 O4 C7 O4 0.003(0) . . . 2_656 ?
Tb1 O4 C7 C8 180.000(0) . . . . ?
O1 C1 C2 C3 -175.7(4) . . . . ?
O1 C1 C2 C6 5.5(5) . . . . ?
O1 C1 O2 Tb1 -7.4(5) . . . 5_656 ?
N1 C5 C6 C2 0.2(8) . . . . ?
O3 N1 C4 C3 -176.1(5) . . . . ?
O3 N1 C5 C6 176.1(5) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C6 C5 178.9(4) . . . . ?
C2 C1 O2 Tb1 172.3(2) . . . 5_656 ?
C2 C3 C4 N1 -0.1(7) . . . . ?
C3 C2 C6 C5 0.1(7) . . . . ?
C4 N1 C5 C6 -0.5(8) . . . . ?
C5 N1 C4 C3 0.4(7) . . . . ?
C6 C2 C3 C4 -0.2(6) . . . . ?
O2 C1 C2 C3 4.6(5) . . . . ?
O2 C1 C2 C6 -174.2(4) . . . . ?
O4 C7 C8 C9 171.6(3) . . . 2_656 ?
O4 C7 C8 C9 -8.4(3) 2_656 . . 2_656 ?
O4 C7 C8 C9 -8.4(3) . . . . ?
O4 C7 C8 C9 171.6(3) 2_656 . . . ?
C7 C8 C9 C10 -179.6(4) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C8 C9 C10 0.4(4) 2_656 . . . ?
C9 C10 C11 C10 0.4(4) . . . 2_656 ?

_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_Dy(5)
_database_code_depnum_ccdc_archive 'CCDC 1564346'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Dy(INNO)(Bza)2(H2O)2]H2O,12may28h'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 Dy2 N2 O18), H2 O'
_chemical_formula_sum            'C20 H20 Dy N O10'
_chemical_formula_weight         596.87
_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'
Dy Dy -0.1892 4.4098 '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                   16.287(2)
_cell_length_b                   14.437(2)
_cell_length_c                   9.5971(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.681(2)
_cell_angle_gamma                90
_cell_volume                     2252.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4675
_cell_measurement_temperature    569(2)
_cell_measurement_theta_max      29.057
_cell_measurement_theta_min      2.506
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.800
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      569.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2686
_reflns_number_total             2957
_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       'SAINT v7.12A (Bruker, 2003)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v7.12A (Bruker, 2003)'
_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         1.216
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.075
_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)+(0.0250P)²+1.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6B of H5B
 At 0.9 times of:
  H6A of H5B
2. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5A = O5-H5B
 0.96 with sigma of 0.02
 H5A-H5B
 1.52 with sigma of 0.02
 O6-H6A = O6-H6B
 0.96 with sigma of 0.02
 H6A-H6B
 1.52 with sigma of 0.02
 H5B-H1_$2
 2 with sigma of 0.02
 H6A-O5
 2 with sigma of 0.02
 H5B-H6A
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5) H6A(0.5) H6B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.5000 0.01726(2) 0.7500 0.02845(6) Uani 1 2 d S T P . .
O1 O 0.58796(13) -0.02665(15) 0.5857(2) 0.0476(5) Uani 1 1 d . . . . .
N1 N 0.86522(18) -0.1698(2) 0.6582(4) 0.0596(8) Uani 0.5 1 d . . . . .
O3 O 0.9366(3) -0.1993(4) 0.7085(6) 0.0705(13) Uani 0.5 1 d . . . . .
H1 H 0.9366(3) -0.1993(4) 0.7085(6) 0.0705(13) Uani 0.5 1 d D . . . .
C12 C 0.86522(18) -0.1698(2) 0.6582(4) 0.0596(8) Uani 0.5 1 d . . . . .
C1 C 0.63650(14) -0.05606(18) 0.5017(2) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.71761(15) -0.09500(19) 0.5570(3) 0.0347(5) Uani 1 1 d . . . . .
C3 C 0.77531(19) -0.1233(3) 0.4676(3) 0.0541(8) Uani 1 1 d . . . . .
C4 C 0.8486(2) -0.1610(3) 0.5192(4) 0.0648(10) Uani 1 1 d . . . . .
C5 C 0.8094(2) -0.1429(3) 0.7471(4) 0.0758(12) Uani 1 1 d . . . . .
C6 C 0.7356(2) -0.1053(3) 0.6977(3) 0.0599(9) Uani 1 1 d . . . . .
O2 O 0.62219(12) -0.05551(17) 0.37255(19) 0.0474(5) Uani 1 1 d . . . . .
O4 O 0.54674(12) -0.13517(13) 0.83799(18) 0.0416(4) Uani 1 1 d . . . . .
O5 O 0.46240(15) 0.15395(15) 0.8768(2) 0.0497(5) Uani 1 1 d D . . . .
C7 C 0.5000 -0.1788(3) 0.7500 0.0381(8) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2814(3) 0.7500 0.0456(9) Uani 1 2 d S T P . .
C9 C 0.5577(3) -0.3294(3) 0.8318(5) 0.0645(10) Uani 1 1 d . . . . .
C10 C 0.5575(4) -0.4251(3) 0.8319(7) 0.0969(17) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4723(4) 0.7500 0.107(3) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5367 0.7500 0.128 Uiso 1 2 calc RS T P . .
O6 O 0.2772(6) 0.1583(9) 0.9342(17) 0.196(5) Uani 0.5 1 d D . . . .
H6 H 0.700(2) -0.084(3) 0.760(4) 0.064(11) Uiso 1 1 d . . . . .
H5A H 0.462(3) 0.145(2) 0.974(2) 0.081(12) Uiso 1 1 d D . . . .
H3 H 0.762(2) -0.116(3) 0.371(4) 0.067(11) Uiso 1 1 d . . . . .
H5 H 0.819(3) -0.155(3) 0.848(5) 0.095(14) Uiso 1 1 d . . . . .
H9 H 0.592(3) -0.300(3) 0.873(5) 0.079(15) Uiso 1 1 d . . . . .
H4 H 0.886(3) -0.180(3) 0.457(4) 0.090(14) Uiso 1 1 d . . . . .
H10 H 0.600(3) -0.454(4) 0.887(6) 0.116(18) Uiso 1 1 d . . . . .
H5B H 0.443(2) 0.2122(17) 0.861(3) 0.15(2) Uiso 1 1 d D . . . .
H6A H 0.3382(18) 0.155(6) 0.913(11) 0.132 Uiso 0.5 1 d DR . . . .
H6B H 0.265(5) 0.221(4) 0.905(14) 0.176 Uiso 0.5 1 d DR . . . .


_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
Dy1 O1 2.287(2) 2_656 ?
Dy1 O1 2.287(2) . ?
Dy1 O2 2.3127(18) 6_556 ?
Dy1 O2 2.3127(18) 5_656 ?
Dy1 O4 2.4603(19) . ?
Dy1 O4 2.4603(19) 2_656 ?
Dy1 O5 2.418(2) 2_656 ?
Dy1 O5 2.418(2) . ?
Dy1 C7 2.831(4) . ?
O1 C1 1.239(3) . ?
N1 O3 1.301(5) . ?
N1 C4 1.350(5) . ?
N1 C5 1.344(5) . ?
C1 C2 1.501(3) . ?
C1 O2 1.247(3) . ?
C2 C3 1.375(4) . ?
C2 C6 1.372(4) . ?
C3 C4 1.375(4) . ?
C3 H3 0.94(4) . ?
C4 H4 0.92(4) . ?
C5 C6 1.376(4) . ?
C5 H5 0.99(4) . ?
C6 H6 0.91(3) . ?
O2 Dy1 2.3127(18) 5_656 ?
O4 C7 1.268(3) . ?
O5 H5A 0.945(17) . ?
O5 H5B 0.906(18) . ?
C7 O4 1.268(3) 2_656 ?
C7 C8 1.481(6) . ?
C8 C9 1.374(4) 2_656 ?
C8 C9 1.374(4) . ?
C9 C10 1.381(6) . ?
C9 H9 0.79(4) . ?
C10 C11 1.366(6) . ?
C10 H10 0.94(6) . ?
C11 C10 1.366(6) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 1.027(15) . ?
O6 H6B 0.97(2) . ?

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 Dy1 O1 147.82(11) 2_656 . ?
O1 Dy1 O2 81.96(8) . 6_556 ?
O1 Dy1 O2 105.79(7) . 5_656 ?
O1 Dy1 O2 105.79(7) 2_656 6_556 ?
O1 Dy1 O2 81.96(8) 2_656 5_656 ?
O1 Dy1 O4 78.17(7) 2_656 2_656 ?
O1 Dy1 O4 78.17(7) . . ?
O1 Dy1 O4 73.09(7) 2_656 . ?
O1 Dy1 O4 73.09(7) . 2_656 ?
O1 Dy1 O5 139.76(8) 2_656 2_656 ?
O1 Dy1 O5 71.88(7) 2_656 . ?
O1 Dy1 O5 71.88(7) . 2_656 ?
O1 Dy1 O5 139.77(8) . . ?
O1 Dy1 C7 73.91(5) . . ?
O1 Dy1 C7 73.91(5) 2_656 . ?
O2 Dy1 O2 152.37(12) 6_556 5_656 ?
O2 Dy1 O4 78.57(7) 6_556 . ?
O2 Dy1 O4 128.71(8) 6_556 2_656 ?
O2 Dy1 O4 78.57(7) 5_656 2_656 ?
O2 Dy1 O4 128.71(8) 5_656 . ?
O2 Dy1 O5 77.68(8) 6_556 . ?
O2 Dy1 O5 79.84(8) 5_656 . ?
O2 Dy1 O5 77.68(8) 5_656 2_656 ?
O2 Dy1 O5 79.84(8) 6_556 2_656 ?
O2 Dy1 C7 103.81(6) 6_556 . ?
O2 Dy1 C7 103.81(6) 5_656 . ?
O4 Dy1 O4 53.12(8) 2_656 . ?
O4 Dy1 C7 26.56(4) . . ?
O4 Dy1 C7 26.56(4) 2_656 . ?
O5 Dy1 O4 129.79(6) 2_656 2_656 ?
O5 Dy1 O4 145.09(7) 2_656 . ?
O5 Dy1 O4 129.79(6) . . ?
O5 Dy1 O4 145.08(7) . 2_656 ?
O5 Dy1 O5 70.60(10) . 2_656 ?
O5 Dy1 C7 144.70(5) . . ?
O5 Dy1 C7 144.70(5) 2_656 . ?
C1 O1 Dy1 175.59(19) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 121.0(4) . . ?
O3 N1 C5 118.9(4) . . ?
C4 N1 H1 121.0(4) . . ?
C5 N1 H1 118.9(4) . . ?
C5 N1 C4 120.0(3) . . ?
N1 O3 H1 0.0(3) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 O2 123.9(2) . . ?
O2 C1 C2 117.2(2) . . ?
C3 C2 C1 120.8(2) . . ?
C6 C2 C1 121.0(2) . . ?
C6 C2 C3 118.1(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 117(2) . . ?
C4 C3 H3 122(2) . . ?
N1 C4 C3 120.5(3) . . ?
N1 C4 H4 121(3) . . ?
C3 C4 H4 119(3) . . ?
N1 C5 C6 120.5(3) . . ?
N1 C5 H5 120(3) . . ?
C6 C5 H5 120(3) . . ?
C2 C6 C5 120.6(3) . . ?
C2 C6 H6 120(2) . . ?
C5 C6 H6 119(2) . . ?
C1 O2 Dy1 127.37(16) . 5_656 ?
C7 O4 Dy1 93.26(18) . . ?
Dy1 O5 H5A 114(2) . . ?
Dy1 O5 H5B 140(2) . . ?
H5A O5 H5B 105(2) . . ?
O4 C7 Dy1 60.18(18) . . ?
O4 C7 Dy1 60.18(18) 2_656 . ?
O4 C7 O4 120.4(4) 2_656 . ?
O4 C7 C8 119.82(18) . . ?
O4 C7 C8 119.82(18) 2_656 . ?
C8 C7 Dy1 180.0 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 C7 120.3(2) 2_656 . ?
C9 C8 C9 119.4(5) 2_656 . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 117(3) . . ?
C10 C9 H9 123(3) . . ?
C9 C10 H10 116(4) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 124(4) . . ?
C10 C11 C10 120.1(6) . 2_656 ?
C10 C11 H11 119.9 2_656 . ?
C10 C11 H11 119.9 . . ?
H6A O6 H6B 99(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 0.945(17) 1.821(18) 2.764(3) 175(3) 5_657
O5 H5B O3 0.906(18) 1.943(17) 2.681(5) 137(3) 3_455
O6 H6A O5 1.027(15) 2.074(15) 3.101(10) 178(9) .
O6 H6B O6 0.97(2) 2.45(11) 3.09(3) 123(10) 7_557

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O4 C7 O4 0.002(1) . . . 2_656 ?
Dy1 O4 C7 C8 180.0 . . . . ?
O1 C1 C2 C3 -176.1(3) . . . . ?
O1 C1 C2 C6 5.4(4) . . . . ?
O1 C1 O2 Dy1 -7.5(4) . . . 5_656 ?
N1 C5 C6 C2 0.3(7) . . . . ?
O3 N1 C4 C3 -175.1(4) . . . . ?
O3 N1 C5 C6 175.4(5) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C1 C2 C6 C5 178.6(4) . . . . ?
C2 C1 O2 Dy1 172.48(17) . . . 5_656 ?
C2 C3 C4 N1 -0.6(6) . . . . ?
C3 C2 C6 C5 0.0(6) . . . . ?
C4 N1 C5 C6 -0.8(7) . . . . ?
C5 N1 C4 C3 0.9(6) . . . . ?
C6 C2 C3 C4 0.1(5) . . . . ?
O2 C1 C2 C3 3.9(4) . . . . ?
O2 C1 C2 C6 -174.6(3) . . . . ?
O4 C7 C8 C9 -8.6(2) . . . . ?
O4 C7 C8 C9 171.4(2) 2_656 . . . ?
O4 C7 C8 C9 171.4(2) . . . 2_656 ?
O4 C7 C8 C9 -8.6(2) 2_656 . . 2_656 ?
C7 C8 C9 C10 179.9(4) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C8 C9 C10 -0.1(4) 2_656 . . . ?
C9 C10 C11 C10 -0.1(4) . . . 2_656 ?

_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_Nd(1)
_database_code_depnum_ccdc_archive 'CCDC 1564344'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Nd(INNO)(Bza)2(H2O)2]H2O,13jan10j'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 N2 Nd2 O18), H2 O'
_chemical_formula_sum            'C20 H20 N Nd O10'
_chemical_formula_weight         578.61
_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'
Nd Nd -0.1943 3.0179 '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                   16.3602(17)
_cell_length_b                   14.5100(15)
_cell_length_c                   9.5750(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.566(2)
_cell_angle_gamma                90
_cell_volume                     2270.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.424
_cell_measurement_theta_min      2.493
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.678
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         1.877
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2654
_reflns_number_total             2852
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         0.529
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.089
_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)+(0.0248P)²+0.5952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H) groups, All C(H) groups
2. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5A = O5-H5B
 0.96 with sigma of 0.02
 H5A-H5B
 1.52 with sigma of 0.02
 O6-H6B = O6-H6A
 0.96 with sigma of 0.02
 H6B-H6A
 1.52 with sigma of 0.02
 H5B-H1_$2
 2 with sigma of 0.02
 H6A-O5
 2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5) H6A(0.5) H6B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.5000 0.01832(2) 0.7500 0.02365(5) Uani 1 2 d S T P . .
O1 O 0.58848(10) -0.02845(11) 0.57061(18) 0.0411(4) Uani 1 1 d . . . . .
N1 N 0.86413(13) -0.16961(16) 0.6609(2) 0.0455(5) Uani 0.5 1 d . . . . .
O3 O 0.93516(18) -0.1981(2) 0.7127(3) 0.0420(7) Uani 0.5 1 d . . . . .
H1 H 0.93516(18) -0.1981(2) 0.7127(3) 0.0420(7) Uani 0.5 1 d D . . . .
C12 C 0.86413(13) -0.16961(16) 0.6609(2) 0.0455(5) Uani 0.5 1 d . . . . .
C1 C 0.64054(11) -0.05814(14) 0.49125(19) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.71918(11) -0.09679(14) 0.5519(2) 0.0288(4) Uani 1 1 d . . . . .
C3 C 0.77968(15) -0.1248(2) 0.4665(3) 0.0470(6) Uani 1 1 d . . . . .
C4 C 0.85166(15) -0.1609(2) 0.5218(3) 0.0562(7) Uani 1 1 d . . . . .
C5 C 0.80559(18) -0.1433(2) 0.7464(3) 0.0610(8) Uani 1 1 d . . . . .
C6 C 0.73277(15) -0.1068(2) 0.6939(2) 0.0496(6) Uani 1 1 d . . . . .
O2 O 0.63063(9) -0.05818(13) 0.36088(15) 0.0429(4) Uani 1 1 d . . . . .
O4 O 0.54752(9) -0.13916(10) 0.83496(14) 0.0336(3) Uani 1 1 d . . . . .
O5 O 0.46548(11) 0.15858(11) 0.88334(15) 0.0424(4) Uani 1 1 d D . . . .
C7 C 0.5000 -0.18228(19) 0.7500 0.0292(6) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2846(2) 0.7500 0.0365(6) Uani 1 2 d S T P . .
C9 C 0.55842(18) -0.33230(18) 0.8287(3) 0.0525(6) Uani 1 1 d . . . . .
C10 C 0.5581(2) -0.4277(2) 0.8283(5) 0.0814(11) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4743(3) 0.7500 0.0905(19) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5384 0.7500 0.109 Uiso 1 2 calc RS T P . .
O6 O 0.2726(4) 0.1489(5) 0.9215(7) 0.117(2) Uani 0.5 1 d D . . . .
H6 H 0.6938(17) -0.086(2) 0.754(3) 0.062(8) Uiso 1 1 d . . . . .
H5A H 0.468(2) 0.159(2) 0.9782(18) 0.081(10) Uiso 1 1 d D . . . .
H3 H 0.7700(18) -0.119(2) 0.373(3) 0.062(8) Uiso 1 1 d . . . . .
H5 H 0.8134(19) -0.153(2) 0.837(4) 0.076(10) Uiso 1 1 d . . . . .
H9 H 0.5968(19) -0.305(2) 0.880(3) 0.059(9) Uiso 1 1 d . . . . .
H4 H 0.8908(19) -0.187(2) 0.464(3) 0.068(9) Uiso 1 1 d . . . . .
H5B H 0.4313(19) 0.200(2) 0.847(3) 0.15(2) Uiso 1 1 d D . . . .
H10 H 0.602(3) -0.457(3) 0.880(4) 0.095(12) Uiso 1 1 d . . . . .
H6A H 0.3367(12) 0.151(6) 0.901(7) 0.115 Uiso 0.5 1 d DR . . . .
H6B H 0.279(4) 0.180(5) 1.011(5) 0.115 Uiso 0.5 1 d DR . . . .


_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 O1 2.3935(16) 2_656 ?
Nd1 O1 2.3935(16) . ?
Nd1 O2 2.4136(14) 6_556 ?
Nd1 O2 2.4136(14) 5_656 ?
Nd1 O4 2.5360(14) 2_656 ?
Nd1 O4 2.5360(14) . ?
Nd1 O5 2.4811(15) . ?
Nd1 O5 2.4811(15) 2_656 ?
Nd1 C7 2.911(3) . ?
O1 C1 1.243(2) . ?
N1 O3 1.310(3) . ?
N1 C4 1.344(3) . ?
N1 C5 1.343(4) . ?
C1 C2 1.497(2) . ?
C1 O2 1.252(2) . ?
C2 C3 1.373(3) . ?
C2 C6 1.375(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.90(3) . ?
C4 H4 0.94(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.88(3) . ?
C6 H6 0.93(3) . ?
O2 Nd1 2.4136(14) 5_656 ?
O4 C7 1.2653(19) . ?
O5 H5A 0.907(17) . ?
O5 H5B 0.883(18) . ?
C7 O4 1.2654(19) 2_656 ?
C7 C8 1.485(4) . ?
C8 C9 1.376(3) 2_656 ?
C8 C9 1.376(3) . ?
C9 C10 1.385(4) . ?
C9 H9 0.87(3) . ?
C10 C11 1.363(4) . ?
C10 H10 0.94(4) . ?
C11 C10 1.363(4) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 1.077(15) . ?
O6 H6B 0.97(2) . ?

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 Nd1 O1 147.05(8) 2_656 . ?
O1 Nd1 O2 80.31(6) . 6_556 ?
O1 Nd1 O2 107.71(5) . 5_656 ?
O1 Nd1 O2 107.71(5) 2_656 6_556 ?
O1 Nd1 O2 80.31(6) 2_656 5_656 ?
O1 Nd1 O4 72.59(5) 2_656 . ?
O1 Nd1 O4 72.60(5) . 2_656 ?
O1 Nd1 O4 77.77(5) 2_656 2_656 ?
O1 Nd1 O4 77.77(5) . . ?
O1 Nd1 O5 72.81(5) 2_656 . ?
O1 Nd1 O5 139.54(6) 2_656 2_656 ?
O1 Nd1 O5 139.54(6) . . ?
O1 Nd1 O5 72.81(5) . 2_656 ?
O1 Nd1 C7 73.53(4) . . ?
O1 Nd1 C7 73.53(4) 2_656 . ?
O2 Nd1 O2 152.27(9) 6_556 5_656 ?
O2 Nd1 O4 127.57(5) 6_556 2_656 ?
O2 Nd1 O4 79.75(6) 6_556 . ?
O2 Nd1 O4 127.57(6) 5_656 . ?
O2 Nd1 O4 79.75(6) 5_656 2_656 ?
O2 Nd1 O5 79.18(6) 6_556 2_656 ?
O2 Nd1 O5 78.14(6) 5_656 2_656 ?
O2 Nd1 O5 79.18(6) 5_656 . ?
O2 Nd1 O5 78.14(6) 6_556 . ?
O2 Nd1 C7 103.86(5) 6_556 . ?
O2 Nd1 C7 103.86(5) 5_656 . ?
O4 Nd1 O4 51.41(6) . 2_656 ?
O4 Nd1 C7 25.70(3) 2_656 . ?
O4 Nd1 C7 25.70(3) . . ?
O5 Nd1 O4 130.36(5) . . ?
O5 Nd1 O4 146.16(6) . 2_656 ?
O5 Nd1 O4 130.36(5) 2_656 2_656 ?
O5 Nd1 O4 146.16(6) 2_656 . ?
O5 Nd1 O5 69.77(7) 2_656 . ?
O5 Nd1 C7 145.11(4) 2_656 . ?
O5 Nd1 C7 145.11(4) . . ?
C1 O1 Nd1 171.69(14) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 119.8(2) . . ?
O3 N1 C5 120.2(2) . . ?
C4 N1 H1 119.8(2) . . ?
C5 N1 H1 120.2(2) . . ?
C5 N1 C4 119.8(2) . . ?
N1 O3 H1 0.0(2) . . ?
O1 C1 C2 119.54(17) . . ?
O1 C1 O2 123.23(18) . . ?
O2 C1 C2 117.23(17) . . ?
C3 C2 C1 120.63(18) . . ?
C3 C2 C6 117.94(19) . . ?
C6 C2 C1 121.42(18) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 117.5(19) . . ?
C4 C3 H3 121.8(19) . . ?
N1 C4 C3 120.5(2) . . ?
N1 C4 H4 118.0(18) . . ?
C3 C4 H4 121.1(18) . . ?
N1 C5 C6 121.0(2) . . ?
N1 C5 H5 118(2) . . ?
C6 C5 H5 120(2) . . ?
C2 C6 C5 120.0(2) . . ?
C2 C6 H6 119.6(17) . . ?
C5 C6 H6 120.3(17) . . ?
C1 O2 Nd1 120.74(13) . 5_656 ?
C7 O4 Nd1 93.93(13) . . ?
Nd1 O5 H5A 121(2) . . ?
Nd1 O5 H5B 121(3) . . ?
H5A O5 H5B 113(2) . . ?
O4 C7 Nd1 60.37(13) 2_656 . ?
O4 C7 Nd1 60.37(13) . . ?
O4 C7 O4 120.7(3) . 2_656 ?
O4 C7 C8 119.63(13) 2_656 . ?
O4 C7 C8 119.63(13) . . ?
C8 C7 Nd1 180.0 . . ?
C9 C8 C7 120.16(16) . . ?
C9 C8 C7 120.15(16) 2_656 . ?
C9 C8 C9 119.7(3) 2_656 . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 123(2) . . ?
C10 C9 H9 117(2) . . ?
C9 C10 H10 116(2) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 124(2) . . ?
C10 C11 C10 120.6(4) . 2_656 ?
C10 C11 H11 119.7 2_656 . ?
C10 C11 H11 119.7 . . ?
H6A O6 H6B 94(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 0.907(17) 1.841(18) 2.730(2) 166(3) 5_657
O5 H5B O3 0.883(18) 1.961(18) 2.677(3) 137(3) 3_455
O6 H6A O5 1.077(15) 2.124(15) 3.196(6) 174(5) .

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 O4 C7 O4 -0.002(1) . . . 2_656 ?
Nd1 O4 C7 C8 180.0 . . . . ?
O1 C1 C2 C3 -176.0(2) . . . . ?
O1 C1 C2 C6 5.1(3) . . . . ?
O1 C1 O2 Nd1 -8.2(3) . . . 5_656 ?
N1 C5 C6 C2 -0.1(5) . . . . ?
O3 N1 C4 C3 -175.2(3) . . . . ?
O3 N1 C5 C6 175.2(3) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C1 C2 C6 C5 179.5(3) . . . . ?
C2 C1 O2 Nd1 171.27(13) . . . 5_656 ?
C2 C3 C4 N1 0.0(5) . . . . ?
C3 C2 C6 C5 0.5(4) . . . . ?
C4 N1 C5 C6 -0.4(5) . . . . ?
C5 N1 C4 C3 0.4(5) . . . . ?
C6 C2 C3 C4 -0.5(4) . . . . ?
O2 C1 C2 C3 4.5(3) . . . . ?
O2 C1 C2 C6 -174.5(2) . . . . ?
O4 C7 C8 C9 171.59(16) 2_656 . . . ?
O4 C7 C8 C9 -8.41(16) . . . . ?
O4 C7 C8 C9 -8.41(16) 2_656 . . 2_656 ?
O4 C7 C8 C9 171.59(16) . . . 2_656 ?
C7 C8 C9 C10 180.0(3) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C8 C9 C10 0.0(3) 2_656 . . . ?
C9 C10 C11 C10 0.0(3) . . . 2_656 ?

_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(6)
_database_code_depnum_ccdc_archive 'CCDC 1564350'
_audit_update_record             
;
2017-08-26 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            '[Er(INNO)(Bza)2(H2O)2]H2O,12nov24i'
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C40 H36 Er2 N2 O18), H2 O'
_chemical_formula_sum            'C20 H20 Er N O10'
_chemical_formula_weight         601.63
_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'
Er Er -0.2586 4.9576 '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                   16.312(3)
_cell_length_b                   14.376(2)
_cell_length_c                   9.5785(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.332(2)
_cell_angle_gamma                90
_cell_volume                     2242.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.277
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.360
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3019
_reflns_number_total             3413
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         3.501
_refine_diff_density_min         -2.187
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.049
_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)+(0.0220P)²+6.0820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6B of H5A
 At 1 times of:
  H6A of H5A
2. Shared sites
{N1, C12}
{O3, H1}
3. Restrained distances
 O5-H5B = O5-H5A
 0.96 with sigma of 0.02
 H5B-H5A
 1.52 with sigma of 0.02
 O6-H6B = O6-H6A
 0.96 with sigma of 0.02
 H6B-H6A
 1.52 with sigma of 0.02
 H5A-H1_$2
 2 with sigma of 0.02
 H5A-H6B
 2 with sigma of 0.02
 H6B-O5
 2.2 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C12)
Uanis(O3) = Uanis(H1)
5. Others
 Fixed Sof: N1(0.5) O3(0.5) H1(0.5) C12(0.5) O6(0.5) H6A(0.5) H6B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.5000 0.01863(2) 0.7500 0.02151(6) Uani 1 2 d S T P . .
O1 O 0.58743(15) -0.02539(18) 0.5863(3) 0.0364(6) Uani 1 1 d . . . . .
N1 N 0.8650(2) -0.1686(3) 0.6580(4) 0.0441(8) Uani 0.5 1 d . . . . .
O3 O 0.9365(3) -0.1990(4) 0.7092(5) 0.0424(12) Uani 0.5 1 d . . . . .
H1 H 0.9365(3) -0.1990(4) 0.7092(5) 0.0424(12) Uani 0.5 1 d D . . . .
C12 C 0.8650(2) -0.1686(3) 0.6580(4) 0.0441(8) Uani 0.5 1 d . . . . .
C1 C 0.63576(17) -0.0554(2) 0.5015(3) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.71676(18) -0.0947(2) 0.5564(3) 0.0261(6) Uani 1 1 d . . . . .
C3 C 0.7747(2) -0.1228(3) 0.4660(4) 0.0432(9) Uani 1 1 d . . . . .
C4 C 0.8483(2) -0.1600(3) 0.5181(5) 0.0516(11) Uani 1 1 d . . . . .
C5 C 0.8086(3) -0.1419(4) 0.7470(4) 0.0573(12) Uani 1 1 d . . . . .
C6 C 0.7346(2) -0.1039(3) 0.6982(4) 0.0474(10) Uani 1 1 d . . . . .
O2 O 0.62141(14) -0.0558(2) 0.3720(2) 0.0366(5) Uani 1 1 d . . . . .
O4 O 0.54674(15) -0.13319(16) 0.8378(2) 0.0329(5) Uani 1 1 d . . . . .
O5 O 0.46380(18) 0.15387(18) 0.8775(2) 0.0399(6) Uani 1 1 d D . . . .
C7 C 0.5000 -0.1775(3) 0.7500 0.0285(9) Uani 1 2 d S T P . .
C8 C 0.5000 -0.2806(3) 0.7500 0.0345(10) Uani 1 2 d S T P . .
C9 C 0.5575(3) -0.3289(3) 0.8323(5) 0.0518(10) Uani 1 1 d . . . . .
C10 C 0.5577(4) -0.4252(3) 0.8317(7) 0.0794(18) Uani 1 1 d . . . . .
C11 C 0.5000 -0.4724(5) 0.7500 0.089(3) Uani 1 2 d S T P . .
H11 H 0.5000 -0.5371 0.7500 0.106 Uiso 1 2 calc RS T P . .
O6 O 0.2736(7) 0.1558(9) 0.9290(16) 0.129(4) Uani 0.5 1 d D . . . .
H6 H 0.695(3) -0.089(4) 0.760(5) 0.062(14) Uiso 1 1 d . . . . .
H5B H 0.467(3) 0.150(3) 0.977(2) 0.067(15) Uiso 1 1 d D . . . .
H3 H 0.762(3) -0.116(3) 0.373(5) 0.051(12) Uiso 1 1 d . . . . .
H5 H 0.822(3) -0.151(4) 0.846(6) 0.072(16) Uiso 1 1 d . . . . .
H9 H 0.595(3) -0.297(4) 0.885(6) 0.072(17) Uiso 1 1 d . . . . .
H4 H 0.890(3) -0.176(3) 0.463(5) 0.058(13) Uiso 1 1 d . . . . .
H10 H 0.602(4) -0.457(5) 0.887(7) 0.088(19) Uiso 1 1 d . . . . .
H5A H 0.432(3) 0.206(3) 0.856(5) 0.16(3) Uiso 1 1 d D . . . .
H6A H 0.245(5) 0.099(6) 0.91(2) 0.156 Uiso 0.5 1 d DR . . . .
H6B H 0.330(3) 0.143(6) 0.906(18) 0.187 Uiso 0.5 1 d DR . . . .


_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 O1 2.270(2) . ?
Er1 O1 2.270(2) 2_656 ?
Er1 O2 2.303(2) 6_556 ?
Er1 O2 2.303(2) 5_656 ?
Er1 O4 2.445(2) 2_656 ?
Er1 O4 2.445(2) . ?
Er1 O5 2.389(2) 2_656 ?
Er1 O5 2.389(2) . ?
Er1 C7 2.819(5) . ?
O1 C1 1.241(4) . ?
N1 O3 1.314(5) . ?
N1 C4 1.357(6) . ?
N1 C5 1.346(6) . ?
C1 C2 1.503(4) . ?
C1 O2 1.249(3) . ?
C2 C3 1.379(5) . ?
C2 C6 1.379(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.91(5) . ?
C4 H4 0.92(5) . ?
C5 C6 1.381(5) . ?
C5 H5 0.97(5) . ?
C6 H6 0.93(5) . ?
O2 Er1 2.303(2) 5_656 ?
O4 C7 1.272(3) . ?
O5 H5B 0.951(18) . ?
O5 H5A 0.931(19) . ?
C7 O4 1.272(3) 2_656 ?
C7 C8 1.483(7) . ?
C8 C9 1.376(5) 2_656 ?
C8 C9 1.376(5) . ?
C9 C10 1.384(7) . ?
C9 H9 0.89(6) . ?
C10 C11 1.369(7) . ?
C10 H10 0.98(7) . ?
C11 C10 1.369(7) 2_656 ?
C11 H11 0.9300 . ?
O6 H6A 0.96(2) . ?
O6 H6B 0.970(19) . ?

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 Er1 O1 147.63(13) . 2_656 ?
O1 Er1 O2 105.69(9) 2_656 6_556 ?
O1 Er1 O2 81.90(9) 2_656 5_656 ?
O1 Er1 O2 81.90(9) . 6_556 ?
O1 Er1 O2 105.68(9) . 5_656 ?
O1 Er1 O4 78.04(8) . . ?
O1 Er1 O4 78.04(8) 2_656 2_656 ?
O1 Er1 O4 73.11(9) . 2_656 ?
O1 Er1 O4 73.12(9) 2_656 . ?
O1 Er1 O5 71.92(9) . 2_656 ?
O1 Er1 O5 139.82(10) . . ?
O1 Er1 O5 139.82(10) 2_656 2_656 ?
O1 Er1 O5 71.92(9) 2_656 . ?
O1 Er1 C7 73.82(7) 2_656 . ?
O1 Er1 C7 73.82(7) . . ?
O2 Er1 O2 153.14(15) 6_556 5_656 ?
O2 Er1 O4 128.58(9) 6_556 2_656 ?
O2 Er1 O4 77.94(9) 6_556 . ?
O2 Er1 O4 128.58(9) 5_656 . ?
O2 Er1 O4 77.94(9) 5_656 2_656 ?
O2 Er1 O5 77.42(10) 6_556 . ?
O2 Er1 O5 80.77(9) 5_656 . ?
O2 Er1 O5 77.42(10) 5_656 2_656 ?
O2 Er1 O5 80.77(9) 6_556 2_656 ?
O2 Er1 C7 103.43(7) 6_556 . ?
O2 Er1 C7 103.43(7) 5_656 . ?
O4 Er1 O4 53.57(11) . 2_656 ?
O4 Er1 C7 26.78(5) 2_656 . ?
O4 Er1 C7 26.78(5) . . ?
O5 Er1 O4 145.20(9) 2_656 . ?
O5 Er1 O4 129.22(8) 2_656 2_656 ?
O5 Er1 O4 145.20(9) . 2_656 ?
O5 Er1 O4 129.22(8) . . ?
O5 Er1 O5 71.02(12) . 2_656 ?
O5 Er1 C7 144.49(6) . . ?
O5 Er1 C7 144.49(6) 2_656 . ?
C1 O1 Er1 175.5(2) . . ?
O3 N1 H1 0.0 . . ?
O3 N1 C4 121.4(4) . . ?
O3 N1 C5 118.9(4) . . ?
C4 N1 H1 121.4(4) . . ?
C5 N1 H1 118.9(4) . . ?
C5 N1 C4 119.6(3) . . ?
N1 O3 H1 0.0(4) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 O2 124.2(3) . . ?
O2 C1 C2 117.1(3) . . ?
C3 C2 C1 120.7(3) . . ?
C6 C2 C1 120.8(3) . . ?
C6 C2 C3 118.5(3) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 117(3) . . ?
C4 C3 H3 123(3) . . ?
N1 C4 C3 120.8(4) . . ?
N1 C4 H4 116(3) . . ?
C3 C4 H4 123(3) . . ?
N1 C5 C6 121.0(4) . . ?
N1 C5 H5 117(3) . . ?
C6 C5 H5 122(3) . . ?
C2 C6 C5 120.1(4) . . ?
C2 C6 H6 120(3) . . ?
C5 C6 H6 120(3) . . ?
C1 O2 Er1 127.5(2) . 5_656 ?
C7 O4 Er1 93.2(2) . . ?
Er1 O5 H5B 118(3) . . ?
Er1 O5 H5A 134(4) . . ?
H5B O5 H5A 105(3) . . ?
O4 C7 Er1 60.0(2) . . ?
O4 C7 Er1 60.0(2) 2_656 . ?
O4 C7 O4 120.0(4) 2_656 . ?
O4 C7 C8 120.0(2) . . ?
O4 C7 C8 120.0(2) 2_656 . ?
C8 C7 Er1 180.0 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 C7 120.2(3) 2_656 . ?
C9 C8 C9 119.5(5) 2_656 . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119(4) . . ?
C10 C9 H9 121(4) . . ?
C9 C10 H10 118(4) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 122(4) . . ?
C10 C11 C10 120.5(7) 2_656 . ?
C10 C11 H11 119.7 . . ?
C10 C11 H11 119.7 2_656 . ?
H6A O6 H6B 105(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
O5 H5B O4 0.951(18) 1.82(2) 2.758(3) 169(5) 5_657
O5 H5A O3 0.931(19) 1.959(18) 2.681(6) 133(3) 3_455
O6 H6B O5 0.970(19) 2.226(17) 3.170(11) 164(7) .

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 O4 C7 O4 0.001(0) . . . 2_656 ?
Er1 O4 C7 C8 180.000(0) . . . . ?
O1 C1 C2 C3 -175.4(3) . . . . ?
O1 C1 C2 C6 5.0(5) . . . . ?
O1 C1 O2 Er1 -7.4(5) . . . 5_656 ?
N1 C5 C6 C2 1.5(8) . . . . ?
O3 N1 C4 C3 -176.2(5) . . . . ?
O3 N1 C5 C6 175.8(5) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C2 C6 C5 178.6(4) . . . . ?
C2 C1 O2 Er1 172.2(2) . . . 5_656 ?
C2 C3 C4 N1 -0.6(7) . . . . ?
C3 C2 C6 C5 -1.0(7) . . . . ?
C4 N1 C5 C6 -1.6(8) . . . . ?
C5 N1 C4 C3 1.1(7) . . . . ?
C6 C2 C3 C4 0.6(6) . . . . ?
O2 C1 C2 C3 5.0(5) . . . . ?
O2 C1 C2 C6 -174.6(4) . . . . ?
O4 C7 C8 C9 -8.2(3) . . . . ?
O4 C7 C8 C9 171.8(3) 2_656 . . . ?
O4 C7 C8 C9 171.8(3) . . . 2_656 ?
O4 C7 C8 C9 -8.2(3) 2_656 . . 2_656 ?
C7 C8 C9 C10 -179.7(4) . . . . ?
C8 C9 C10 C11 -0.6(9) . . . . ?
C9 C8 C9 C10 0.3(4) 2_656 . . . ?
C9 C10 C11 C10 0.3(4) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
