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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Er
_database_code_depnum_ccdc_archive 'CCDC 1904401'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_date             2017-09-27T14:17:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C3 H10 Er N3 O5 S3, H2 O'
_chemical_formula_sum            'C3 H12 Er N3 O6 S3'
_chemical_formula_weight         449.6
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4333(2)
_cell_length_b                   7.1468(2)
_cell_length_c                   12.2023(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.7620(10)
_cell_angle_gamma                90
_cell_volume                     714.33(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9175
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      33.1

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    2.09
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             430
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71075    8.435    7.148   12.208   89.993  103.762   89.990
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.1539
_exptl_absorpt_correction_T_max  0.2693

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_number            15215
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         33.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.97
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_coverage         0.874
_reflns_number_total             5136
_reflns_number_gt                4842
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5136
_refine_ls_number_parameters     183
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.071
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.057(17)
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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 0.24525(2) 0.0013(2) 0.24688(2) 0.00995(6) Uani 1 1 d . . . . .
S1 S -0.35514(11) 0.0009(4) 0.01581(8) 0.01671(17) Uani 1 1 d . . . . .
S2 S 0.19282(13) 0.5090(3) 0.52783(9) 0.0157(2) Uani 1 1 d . . . . .
S3 S 0.69640(11) 0.5058(3) 0.33998(7) 0.01635(17) Uani 1 1 d . . . . .
N1 N -0.0354(5) 0.0511(5) 0.1455(3) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.1568(5) 0.2413(5) 0.3555(3) 0.0183(7) Uani 1 1 d . . . . .
N3 N 0.4376(5) 0.2558(5) 0.2590(3) 0.0187(8) Uani 1 1 d . . . . .
C1 C -0.1681(5) 0.0291(6) 0.0922(3) 0.0140(8) Uani 1 1 d . . . . .
C2 C 0.1692(5) 0.3520(6) 0.4267(4) 0.0139(7) Uani 1 1 d . . . . .
C3 C 0.5452(5) 0.3593(6) 0.2901(4) 0.0145(7) Uani 1 1 d . . . . .
O1 O 0.0827(4) -0.1578(5) 0.3505(3) 0.0183(6) Uani 1 1 d D . . . .
H1 H 0.018(6) -0.092(7) 0.369(5) 0.022 Uiso 1 1 d D U . . .
H2 H 0.123(7) -0.232(7) 0.397(4) 0.022 Uiso 1 1 d D U . . .
O2 O 0.2551(4) 0.0845(5) 0.0637(3) 0.0195(6) Uani 1 1 d D . . . .
H3 H 0.196(6) 0.032(8) 0.012(4) 0.023 Uiso 1 1 d D U . . .
H4 H 0.298(7) 0.178(6) 0.050(5) 0.023 Uiso 1 1 d D U . . .
O3 O 0.4864(4) -0.1381(5) 0.2196(3) 0.0176(6) Uani 1 1 d D . . . .
H6 H 0.534(7) -0.102(9) 0.177(4) 0.021 Uiso 1 1 d D U . . .
H5 H 0.539(7) -0.221(6) 0.253(4) 0.021 Uiso 1 1 d D U . . .
O4 O 0.4149(4) -0.0656(5) 0.4231(3) 0.0184(6) Uani 1 1 d D . . . .
H7 H 0.507(4) -0.048(8) 0.435(5) 0.022 Uiso 1 1 d D U . . .
H8 H 0.366(6) -0.026(8) 0.467(4) 0.022 Uiso 1 1 d D U . . .
O5 O 0.1852(4) -0.2937(5) 0.1697(3) 0.0224(7) Uani 1 1 d D . . . .
H9 H 0.105(6) -0.356(8) 0.162(6) 0.027 Uiso 1 1 d D U . . .
H10 H 0.238(7) -0.356(8) 0.138(5) 0.027 Uiso 1 1 d D U . . .
O6 O 0.0840(4) -0.0225(5) -0.1488(3) 0.0171(6) Uani 1 1 d D . . . .
H11 H 0.136(6) 0.011(10) -0.192(4) 0.021 Uiso 1 1 d D U . . .
H12 H 0.076(7) -0.131(5) -0.133(5) 0.021 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 2.316(3) . ?
Er1 O4 2.331(3) . ?
Er1 O2 2.333(3) . ?
Er1 O3 2.358(3) . ?
Er1 O1 2.366(3) . ?
Er1 N2 2.393(4) . ?
Er1 N3 2.418(4) . ?
Er1 N1 2.422(4) . ?
S1 C1 1.642(4) . ?
S2 C2 1.645(5) . ?
S3 C3 1.651(5) . ?
N1 C1 1.164(5) . ?
N2 C2 1.161(6) . ?
N3 C3 1.162(6) . ?
O1 H1 0.79(3) . ?
O1 H2 0.79(3) . ?
O2 H3 0.80(3) . ?
O2 H4 0.79(3) . ?
O3 H6 0.77(3) . ?
O3 H5 0.79(3) . ?
O4 H7 0.77(3) . ?
O4 H8 0.80(3) . ?
O5 H9 0.80(3) . ?
O5 H10 0.79(3) . ?
O6 H11 0.79(3) . ?
O6 H12 0.81(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Er1 O4 102.43(14) . . ?
O5 Er1 O2 84.06(13) . . ?
O4 Er1 O2 141.44(12) . . ?
O5 Er1 O3 70.76(13) . . ?
O4 Er1 O3 71.51(12) . . ?
O2 Er1 O3 75.18(12) . . ?
O5 Er1 O1 71.41(13) . . ?
O4 Er1 O1 73.43(12) . . ?
O2 Er1 O1 142.35(13) . . ?
O3 Er1 O1 120.07(14) . . ?
O5 Er1 N2 144.22(13) . . ?
O4 Er1 N2 80.79(13) . . ?
O2 Er1 N2 115.76(15) . . ?
O3 Er1 N2 140.70(14) . . ?
O1 Er1 N2 75.64(13) . . ?
O5 Er1 N3 142.03(13) . . ?
O4 Er1 N3 80.92(13) . . ?
O2 Er1 N3 71.99(13) . . ?
O3 Er1 N3 74.81(13) . . ?
O1 Er1 N3 142.60(13) . . ?
N2 Er1 N3 73.73(15) . . ?
O5 Er1 N1 80.40(13) . . ?
O4 Er1 N1 144.28(12) . . ?
O2 Er1 N1 74.12(13) . . ?
O3 Er1 N1 139.53(13) . . ?
O1 Er1 N1 73.95(13) . . ?
N2 Er1 N1 77.42(14) . . ?
N3 Er1 N1 118.74(15) . . ?
C1 N1 Er1 163.5(3) . . ?
C2 N2 Er1 156.7(4) . . ?
C3 N3 Er1 163.5(4) . . ?
N1 C1 S1 179.1(4) . . ?
N2 C2 S2 178.2(4) . . ?
N3 C3 S3 177.4(4) . . ?
Er1 O1 H1 113(4) . . ?
Er1 O1 H2 120(5) . . ?
H1 O1 H2 114(6) . . ?
Er1 O2 H3 119(4) . . ?
Er1 O2 H4 122(5) . . ?
H3 O2 H4 117(6) . . ?
Er1 O3 H6 124(5) . . ?
Er1 O3 H5 129(4) . . ?
H6 O3 H5 107(6) . . ?
Er1 O4 H7 121(4) . . ?
Er1 O4 H8 104(4) . . ?
H7 O4 H8 118(6) . . ?
Er1 O5 H9 131(5) . . ?
Er1 O5 H10 128(5) . . ?
H9 O5 H10 101(6) . . ?
H11 O6 H12 122(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 S2 0.79(3) 2.52(4) 3.266(4) 158(6) 2_546
O1 H2 S2 0.79(3) 2.42(3) 3.203(4) 169(6) 1_545
O2 H3 O6 0.80(3) 2.00(4) 2.758(4) 158(6) .
O2 H4 S1 0.79(3) 2.53(3) 3.302(5) 164(6) 2
O3 H6 S1 0.77(3) 2.48(3) 3.247(3) 171(6) 1_655
O3 H5 S3 0.79(3) 2.46(3) 3.245(4) 174(5) 1_545
O4 H7 S2 0.77(3) 2.50(3) 3.263(4) 179(6) 2_646
O4 H8 S3 0.80(3) 2.55(4) 3.285(3) 155(5) 2_646
O5 H9 O6 0.80(3) 1.97(3) 2.760(5) 177(7) 2_545
O5 H10 S1 0.79(3) 2.53(4) 3.298(4) 162(6) 2_545
O6 H11 S3 0.79(3) 2.55(3) 3.312(3) 162(7) 2_645
O6 H12 N1 0.81(3) 2.30(3) 3.077(5) 163(6) 2_545


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2Yb
_database_code_depnum_ccdc_archive 'CCDC 1904404'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_chemical_name_mineral           ?[Yb(H2O)(bpy)2(NCS)3]*0.5(bpy)*H2O?
_cell_length_a                   9.7766(13)
_cell_length_b                   12.98138(96)
_cell_length_c                   13.14494(82)
_cell_angle_alpha                110.9527(57)
_cell_angle_beta                 94.4390(88)
_cell_angle_gamma                95.9765(95)
_cell_volume                     1537.65(26)
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Yb1 Yb 2 0.1529673 0.3556565 0.1690943 1 1
S1 S 2 0.49312 0.64744 0.47155 1 1
S2 S 2 0.53655 0.20377 -0.04743 1 1
S3 S 2 -0.03347 0.24831 -0.23976 1 1
O1 O 2 0.185 0.53052 0.1555 1 2
H1 H 2 0.2683 0.5784 0.1788 1 4
H2 H 2 0.1325 0.58 0.1879 1 4
O2 O 2 0.4246 0.6677 0.2163 1 2
H3 H 2 0.4411 0.7001 0.1574 1 4
H4 H 2 0.4731 0.7222 0.2828 1 4
N1 N 2 0.3279 0.4625 0.3145 1 2
N2 N 2 0.349 0.3317 0.0665 1 2
N3 N 2 0.0559 0.3003 -0.0195 1 2
N4 N 2 0.2653 0.2029 0.206 1 2
N5 N 2 -0.0033 0.1703 0.1251 1 2
N6 N 2 0.0536 0.3601 0.34091 1 2
N7 N 2 -0.0782 0.4209 0.1889 1 2
N8 N 2 0.5721 0.897 0.3965 1 2
C1 C 2 0.3978 0.5389 0.3803 1 2
C2 C 2 0.4272 0.2811 0.0184 1 2
C3 C 2 0.0199 0.2789 -0.1108 1 2
C4 C 2 0.4021 0.2193 0.238 1 2
H4A H 2 0.4553 0.2875 0.2443 1 4
C5 C 2 0.469 0.1406 0.2622 1 2
H5A H 2 0.5661 0.1545 0.285 1 4
C6 C 2 0.392 0.0428 0.2526 1 2
H6A H 2 0.4351 -0.013 0.268 1 4
C7 C 2 0.2524 0.0256 0.2205 1 2
H7A H 2 0.1978 -0.0421 0.2144 1 4
C8 C 2 0.1904 0.1067 0.197 1 2
C9 C 2 0.041 0.092 0.159 1 2
C10 C 2 -0.05 0.0013 0.1554 1 2
H10A H 2 -0.0173 -0.0527 0.1806 1 4
C11 C 2 -0.1868 -0.0113 0.116 1 2
H11A H 2 -0.2497 -0.0731 0.1146 1 4
C12 C 2 -0.2319 0.066 0.0787 1 2
H12A H 2 -0.326 0.0583 0.0491 1 4
C13 C 2 -0.1376 0.1557 0.085 1 2
H13A H 2 -0.1691 0.21 0.0598 1 4
C14 C 2 0.1225 0.3322 0.4168 1 2
H14A H 2 0.2158 0.3196 0.4091 1 4
C15 C 2 0.0657 0.3209 0.5056 1 2
H15A H 2 0.1184 0.3013 0.5578 1 4
C16 C 2 -0.0693 0.3388 0.5165 1 2
H16A H 2 -0.112 0.3305 0.5762 1 4
C17 C 2 -0.1416 0.3686 0.4407 1 2
H17A H 2 -0.235 0.3813 0.4476 1 4
C18 C 2 -0.0783 0.3804 0.3536 1 2
C19 C 2 -0.1481 0.4184 0.2726 1 2
C20 C 2 -0.2767 0.4547 0.2841 1 2
H20A H 2 -0.3244 0.4525 0.3438 1 4
C21 C 2 -0.335 0.4939 0.2087 1 2
H21A H 2 -0.4226 0.5192 0.2161 1 4
C22 C 2 -0.2648 0.4957 0.123 1 2
H22A H 2 -0.3028 0.5218 0.0696 1 4
C23 C 2 -0.1377 0.4587 0.1162 1 2
H23A H 2 -0.0893 0.46 0.0566 1 4
C24 C 2 0.6947 0.8793 0.3587 1 2
H24A H 2 0.6986 0.8115 0.2998 1 4
C25 C 2 0.8139 0.9534 0.4004 1 2
H25A H 2 0.8987 0.9376 0.3716 1 4
C26 C 2 0.8081 1.0506 0.4845 1 2
H26A H 2 0.8889 1.1044 0.5147 1 4
C27 C 2 0.6836 1.0704 0.5256 1 2
H27A H 2 0.678 1.1375 0.5847 1 4
C28 C 2 0.5679 0.9915 0.4797 1 2
_diffrn_ambient_temperature      298
_refine_special_details          'powder XRD'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5Yb
_database_code_depnum_ccdc_archive 'CCDC 1904408'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_chemical_name_mineral           ?[Hphen][Yb(NCS)4(phen)2]?
_cell_length_a                   12.44280(49)
_cell_length_b                   16.59188(76)
_cell_length_c                   18.7246(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.3426(38)
_cell_angle_gamma                90
_cell_volume                     3862.45(32)
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Yb1 Yb 4 0.5509012 0.1762127 0.2881198 1 1
S1 S 4 0.93692 0.14932 0.21442 1 1
S2 S 4 0.16074 0.19907 0.36177 1 1
S3 S 4 0.66095 -0.05586 0.45204 1 1
S4 S 4 0.43193 -0.03896 0.10436 1 1
N1 N 4 0.72213 0.14473 0.25352 1 2
N2 N 4 0.36687 0.15324 0.32178 1 2
N3 N 4 0.58815 0.07378 0.36676 1 2
N4 N 4 0.49369 0.07428 0.20809 1 2
N5 N 4 0.54746 0.2479 0.40855 1 2
N6 N 4 0.67062 0.30797 0.30471 1 2
N7 N 4 0.43707 0.31657 0.26737 1 2
N8 N 4 0.55056 0.24397 0.16469 1 2
N9 N 4 0.69372 0.08338 0.57529 1 2
H1 H 4 0.715 0.0563 0.5363 1 4
N10 N 4 0.81207 0.15041 0.4721 1 2
C1 C 4 0.8117 0.14556 0.23681 1 2
C2 C 4 0.2806 0.17089 0.33912 1 2
C3 C 4 0.61911 0.02041 0.40218 1 2
C4 C 4 0.46783 0.02686 0.16507 1 2
C5 C 4 0.492 0.21745 0.46062 1 2
H5A H 4 0.4632 0.164 0.4553 1 4
C6 C 4 0.4735 0.25985 0.52307 1 2
H6A H 4 0.4329 0.2356 0.5591 1 4
C7 C 4 0.5145 0.33656 0.53152 1 2
H7A H 4 0.5014 0.3668 0.5731 1 4
C8 C 4 0.5761 0.3705 0.47873 1 2
C9 C 4 0.626 0.44941 0.48467 1 2
H9A H 4 0.6154 0.4816 0.5256 1 4
C10 C 4 0.6873 0.47858 0.43365 1 2
H10A H 4 0.7192 0.531 0.4391 1 4
C11 C 4 0.7056 0.43257 0.37152 1 2
C12 C 4 0.7718 0.45955 0.31798 1 2
H12A H 4 0.8056 0.5115 0.3216 1 4
C13 C 4 0.7877 0.41156 0.26104 1 2
H13A H 4 0.8331 0.4292 0.2248 1 4
C14 C 4 0.73608 0.33578 0.25647 1 2
H14A H 4 0.7486 0.3024 0.2166 1 4
C15 C 4 0.65672 0.35501 0.36266 1 2
C16 C 4 0.59155 0.32392 0.41737 1 2
C17 C 4 0.37659 0.35153 0.31476 1 2
H17A H 4 0.3568 0.3201 0.3544 1 4
C18 C 4 0.3399 0.43229 0.30994 1 2
H18A H 4 0.2952 0.4543 0.3449 1 4
C19 C 4 0.3696 0.47861 0.2542 1 2
H19A H 4 0.3477 0.534 0.2508 1 4
C20 C 4 0.4323 0.44452 0.20205 1 2
C21 C 4 0.4668 0.48919 0.14191 1 2
H21A H 4 0.4486 0.5452 0.1373 1 4
C22 C 4 0.5241 0.45367 0.09242 1 2
H22A H 4 0.5469 0.4851 0.0537 1 4
C23 C 4 0.5522 0.36865 0.09632 1 2
C24 C 4 0.6066 0.32845 0.04379 1 2
H24A H 4 0.6272 0.3571 0.0029 1 4
C25 C 4 0.6302 0.24769 0.05122 1 2
H25A H 4 0.6652 0.219 0.015 1 4
C26 C 4 0.6019 0.20789 0.11337 1 2
H26A H 4 0.6205 0.1521 0.1189 1 4
C27 C 4 0.5228 0.32368 0.15595 1 2
C28 C 4 0.46294 0.36177 0.20975 1 2
C29 C 4 0.6359 0.04593 0.6226 1 2
H29A H 4 0.6141 -0.009 0.6151 1 4
C30 C 4 0.6071 0.08643 0.68276 1 2
H30A H 4 0.5649 0.0597 0.7166 1 4
C31 C 4 0.6397 0.16546 0.69362 1 2
H31A H 4 0.6205 0.1934 0.7352 1 4
C32 C 4 0.7014 0.2051 0.64337 1 2
C33 C 4 0.7373 0.28746 0.64971 1 2
H33A H 4 0.7214 0.3177 0.6908 1 4
C34 C 4 0.793 0.32298 0.59898 1 2
H34A H 4 0.8146 0.3782 0.6045 1 4
C35 C 4 0.82065 0.27956 0.53646 1 2
C36 C 4 0.8777 0.31401 0.48118 1 2
H36A H 4 0.9012 0.3691 0.4839 1 4
C37 C 4 0.899 0.26788 0.42397 1 2
H37A H 4 0.9365 0.2906 0.3859 1 4
C38 C 4 0.8649 0.18613 0.42146 1 2
H38A H 4 0.8808 0.1548 0.381 1 4
C39 C 4 0.78929 0.19759 0.52839 1 2
C40 C 4 0.72858 0.16164 0.58301 1 2
_diffrn_ambient_temperature      298
_refine_special_details          'powder XRD'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3Er
_database_code_depnum_ccdc_archive 'CCDC 1904405'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_chemical_name_mineral           ?[Er(H2O)(phen)2(NCS)3]*phen*0.5H2O?
_cell_length_a                   10.42599(65)
_cell_length_b                   12.67156(94)
_cell_length_c                   15.2792(10)
_cell_angle_alpha                96.7453(54)
_cell_angle_beta                 104.9875(52)
_cell_angle_gamma                103.6756(63)
_cell_volume                     1860.03(23)
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Er1 Er 2 0.4446902 0.2918877 0.2093508 1 1
S1 S 2 0.86398 0.21953 0.43319 1 1
S2 S 2 0.8523 0.44161 0.08348 1 1
S3 S 2 0.15545 0.0445 0.3858 1 1
O1 O 2 0.4048 0.4463 0.1391 1 2
H1 H 2 0.4249 0.4449 0.0875 1 4
H2 H 2 0.4131 0.5126 0.1625 1 4
O21 O 2 0.498 0.5793 0.0291 0.25 2
H101 H 2 0.4558 0.6075 -0.0136 0.25 4
H102 H 2 0.5335 0.6162 0.084 0.25 4
O22 O 2 0.556 0.5603 0.0354 0.25 2
H112 H 2 0.5867 0.5947 0.0912 0.25 4
H110 H 2 0.4957 0.5944 0.0162 0.25 4
N1 N 2 0.6207 0.2339 0.3141 1 2
N2 N 2 0.6219 0.334 0.134 1 2
N3 N 2 0.2931 0.1551 0.2714 1 2
N4 N 2 0.3196 0.3957 0.3059 1 2
N5 N 2 0.5969 0.4644 0.3288 1 2
N6 N 2 0.2311 0.2182 0.0655 1 2
N7 N 2 0.4148 0.0986 0.1192 1 2
N8 N 2 0.6125 0.7015 0.2076 1 2
N9 N 2 0.3372 0.6371 0.1993 1 2
C1 C 2 0.7234 0.2278 0.3616 1 2
C2 C 2 0.7191 0.3788 0.1148 1 2
C3 C 2 0.236 0.1073 0.3187 1 2
C4 C 2 0.185 0.3627 0.2964 1 2
H4A H 2 0.1329 0.2955 0.2555 1 4
C5 C 2 0.1157 0.4221 0.344 1 2
H5A H 2 0.0195 0.3949 0.3362 1 4
C6 C 2 0.1893 0.5192 0.4012 1 2
H6A H 2 0.1445 0.5611 0.4336 1 4
C7 C 2 0.3313 0.5577 0.4125 1 2
C8 C 2 0.4154 0.6604 0.4718 1 2
H8A H 2 0.3737 0.7052 0.5043 1 4
C9 C 2 0.5508 0.6935 0.4816 1 2
H9A H 2 0.6035 0.7615 0.5212 1 4
C10 C 2 0.6178 0.6302 0.4346 1 2
C11 C 2 0.7601 0.6614 0.4443 1 2
H11A H 2 0.8168 0.7279 0.4844 1 4
C12 C 2 0.8161 0.5969 0.3967 1 2
H12A H 2 0.9119 0.6186 0.4015 1 4
C13 C 2 0.7317 0.4976 0.34 1 2
H13A H 2 0.7729 0.4518 0.3081 1 4
C14 C 2 0.5394 0.529 0.375 1 2
C15 C 2 0.393 0.4924 0.3632 1 2
C16 C 2 0.1406 0.2751 0.0393 1 2
H16A H 2 0.1551 0.3459 0.0748 1 4
C17 C 2 0.0245 0.2364 -0.0381 1 2
H17A H 2 -0.038 0.2798 -0.0541 1 4
C18 C 2 0.0029 0.1348 -0.0902 1 2
H18A H 2 -0.0745 0.1075 -0.1433 1 4
C19 C 2 0.0948 0.0714 -0.065 1 2
C20 C 2 0.0781 -0.0346 -0.1153 1 2
H20A H 2 0.004 -0.0634 -0.1703 1 4
C21 C 2 0.1665 -0.096 -0.0861 1 2
H21A H 2 0.1522 -0.1673 -0.1206 1 4
C22 C 2 0.2787 -0.0557 -0.0057 1 2
C23 C 2 0.3721 -0.1157 0.0261 1 2
H23A H 2 0.3587 -0.1886 -0.005 1 4
C24 C 2 0.4824 -0.07 0.1016 1 2
H24A H 2 0.5459 -0.1106 0.1241 1 4
C25 C 2 0.5007 0.0385 0.1457 1 2
H25A H 2 0.5792 0.0703 0.1974 1 4
C26 C 2 0.304 0.0525 0.0447 1 2
C27 C 2 0.2082 0.1165 0.0149 1 2
C28 C 2 0.7462 0.7324 0.2143 1 2
H28A H 2 0.7826 0.6868 0.1782 1 4
C29 C 2 0.8352 0.828 0.2715 1 2
H29A H 2 0.9304 0.8463 0.2744 1 4
C30 C 2 0.7862 0.8958 0.3237 1 2
H30A H 2 0.8467 0.9618 0.3626 1 4
C31 C 2 0.6462 0.8672 0.3192 1 2
C32 C 2 0.5866 0.9347 0.3684 1 2
H32A H 2 0.6441 1.0011 0.4084 1 4
C33 C 2 0.4496 0.9072 0.36 1 2
H33A H 2 0.412 0.9549 0.3932 1 4
C34 C 2 0.3609 0.807 0.3016 1 2
C35 C 2 0.2195 0.7746 0.2928 1 2
H35A H 2 0.1786 0.8202 0.3251 1 4
C36 C 2 0.1407 0.6767 0.2375 1 2
H36A H 2 0.0442 0.6539 0.2299 1 4
C37 C 2 0.204 0.6113 0.1924 1 2
H37A H 2 0.1477 0.5435 0.1541 1 4
C38 C 2 0.4155 0.7357 0.2525 1 2
C39 C 2 0.5622 0.7668 0.2599 1 2
_diffrn_ambient_temperature      298
_refine_special_details          'powder XRD'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_3Yb
_database_code_depnum_ccdc_archive 'CCDC 1904406'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_chemical_name_mineral           ?[Yb(H2O)(phen)2(NCS)3]*phen*0.5H2O?
_cell_length_a                   10.40415(84)
_cell_length_b                   12.6562(13)
_cell_length_c                   15.2670(14)
_cell_angle_alpha                96.8115(73)
_cell_angle_beta                 105.1554(71)
_cell_angle_gamma                103.6804(84)
_cell_volume                     1850.12(32)
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Yb1 Yb 2 0.4446975 0.2914294 0.2092229 1 1
S1 S 2 0.86398 0.21953 0.43319 1 1
S2 S 2 0.8523 0.44161 0.08348 1 1
S3 S 2 0.15545 0.0445 0.3858 1 1
O1 O 2 0.4048 0.4463 0.1391 1 2
H1 H 2 0.4249 0.4449 0.0875 1 4
H2 H 2 0.4131 0.5126 0.1625 1 4
O21 O 2 0.498 0.5793 0.0291 0.25 2
H101 H 2 0.4558 0.6075 -0.0136 0.25 4
H102 H 2 0.5335 0.6162 0.084 0.25 4
O22 O 2 0.556 0.5603 0.0354 0.25 2
H112 H 2 0.5867 0.5947 0.0912 0.25 4
H110 H 2 0.4957 0.5944 0.0162 0.25 4
N1 N 2 0.6207 0.2339 0.3141 1 2
N2 N 2 0.6219 0.334 0.134 1 2
N3 N 2 0.2931 0.1551 0.2714 1 2
N4 N 2 0.3196 0.3957 0.3059 1 2
N5 N 2 0.5969 0.4644 0.3288 1 2
N6 N 2 0.2311 0.2182 0.0655 1 2
N7 N 2 0.4148 0.0986 0.1192 1 2
N8 N 2 0.6125 0.7015 0.2076 1 2
N9 N 2 0.3372 0.6371 0.1993 1 2
C1 C 2 0.7234 0.2278 0.3616 1 2
C2 C 2 0.7191 0.3788 0.1148 1 2
C3 C 2 0.236 0.1073 0.3187 1 2
C4 C 2 0.185 0.3627 0.2964 1 2
H4A H 2 0.1329 0.2955 0.2555 1 4
C5 C 2 0.1157 0.4221 0.344 1 2
H5A H 2 0.0195 0.3949 0.3362 1 4
C6 C 2 0.1893 0.5192 0.4012 1 2
H6A H 2 0.1445 0.5611 0.4336 1 4
C7 C 2 0.3313 0.5577 0.4125 1 2
C8 C 2 0.4154 0.6604 0.4718 1 2
H8A H 2 0.3737 0.7052 0.5043 1 4
C9 C 2 0.5508 0.6935 0.4816 1 2
H9A H 2 0.6035 0.7615 0.5212 1 4
C10 C 2 0.6178 0.6302 0.4346 1 2
C11 C 2 0.7601 0.6614 0.4443 1 2
H11A H 2 0.8168 0.7279 0.4844 1 4
C12 C 2 0.8161 0.5969 0.3967 1 2
H12A H 2 0.9119 0.6186 0.4015 1 4
C13 C 2 0.7317 0.4976 0.34 1 2
H13A H 2 0.7729 0.4518 0.3081 1 4
C14 C 2 0.5394 0.529 0.375 1 2
C15 C 2 0.393 0.4924 0.3632 1 2
C16 C 2 0.1406 0.2751 0.0393 1 2
H16A H 2 0.1551 0.3459 0.0748 1 4
C17 C 2 0.0245 0.2364 -0.0381 1 2
H17A H 2 -0.038 0.2798 -0.0541 1 4
C18 C 2 0.0029 0.1348 -0.0902 1 2
H18A H 2 -0.0745 0.1075 -0.1433 1 4
C19 C 2 0.0948 0.0714 -0.065 1 2
C20 C 2 0.0781 -0.0346 -0.1153 1 2
H20A H 2 0.004 -0.0634 -0.1703 1 4
C21 C 2 0.1665 -0.096 -0.0861 1 2
H21A H 2 0.1522 -0.1673 -0.1206 1 4
C22 C 2 0.2787 -0.0557 -0.0057 1 2
C23 C 2 0.3721 -0.1157 0.0261 1 2
H23A H 2 0.3587 -0.1886 -0.005 1 4
C24 C 2 0.4824 -0.07 0.1016 1 2
H24A H 2 0.5459 -0.1106 0.1241 1 4
C25 C 2 0.5007 0.0385 0.1457 1 2
H25A H 2 0.5792 0.0703 0.1974 1 4
C26 C 2 0.304 0.0525 0.0447 1 2
C27 C 2 0.2082 0.1165 0.0149 1 2
C28 C 2 0.7462 0.7324 0.2143 1 2
H28A H 2 0.7826 0.6868 0.1782 1 4
C29 C 2 0.8352 0.828 0.2715 1 2
H29A H 2 0.9304 0.8463 0.2744 1 4
C30 C 2 0.7862 0.8958 0.3237 1 2
H30A H 2 0.8467 0.9618 0.3626 1 4
C31 C 2 0.6462 0.8672 0.3192 1 2
C32 C 2 0.5866 0.9347 0.3684 1 2
H32A H 2 0.6441 1.0011 0.4084 1 4
C33 C 2 0.4496 0.9072 0.36 1 2
H33A H 2 0.412 0.9549 0.3932 1 4
C34 C 2 0.3609 0.807 0.3016 1 2
C35 C 2 0.2195 0.7746 0.2928 1 2
H35A H 2 0.1786 0.8202 0.3251 1 4
C36 C 2 0.1407 0.6767 0.2375 1 2
H36A H 2 0.0442 0.6539 0.2299 1 4
C37 C 2 0.204 0.6113 0.1924 1 2
H37A H 2 0.1477 0.5435 0.1541 1 4
C38 C 2 0.4155 0.7357 0.2525 1 2
C39 C 2 0.5622 0.7668 0.2599 1 2
_diffrn_ambient_temperature      298
_refine_special_details          'powder XRD'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_2Er
_database_code_depnum_ccdc_archive 'CCDC 1904403'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_chemical_name_mineral           ?[Er(H2O)(bpy)2(NCS)3]*0.5(bpy)*H2O?
_cell_length_a                   9.7717(12)
_cell_length_b                   12.98653(96)
_cell_length_c                   13.15957(74)
_cell_angle_alpha                110.9886(52)
_cell_angle_beta                 94.3831(80)
_cell_angle_gamma                96.182(11)
_cell_volume                     1538.14(25)
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Er1 Er 2 0.1548694 0.3529848 0.1675427 1 1
S1 S 2 0.49312 0.64744 0.47155 1 1
S2 S 2 0.53655 0.20377 -0.04743 1 1
S3 S 2 -0.03347 0.24831 -0.23976 1 1
O1 O 2 0.185 0.53052 0.1555 1 2
H1 H 2 0.2683 0.5784 0.1788 1 4
H2 H 2 0.1325 0.58 0.1879 1 4
O2 O 2 0.4246 0.6677 0.2163 1 2
H3 H 2 0.4411 0.7001 0.1574 1 4
H4 H 2 0.4731 0.7222 0.2828 1 4
N1 N 2 0.3279 0.4625 0.3145 1 2
N2 N 2 0.349 0.3317 0.0665 1 2
N3 N 2 0.0559 0.3003 -0.0195 1 2
N4 N 2 0.2653 0.2029 0.206 1 2
N5 N 2 -0.0033 0.1703 0.1251 1 2
N6 N 2 0.0536 0.3601 0.34091 1 2
N7 N 2 -0.0782 0.4209 0.1889 1 2
N8 N 2 0.5721 0.897 0.3965 1 2
C1 C 2 0.3978 0.5389 0.3803 1 2
C2 C 2 0.4272 0.2811 0.0184 1 2
C3 C 2 0.0199 0.2789 -0.1108 1 2
C4 C 2 0.4021 0.2193 0.238 1 2
H4A H 2 0.4553 0.2875 0.2443 1 4
C5 C 2 0.469 0.1406 0.2622 1 2
H5A H 2 0.5661 0.1545 0.285 1 4
C6 C 2 0.392 0.0428 0.2526 1 2
H6A H 2 0.4351 -0.013 0.268 1 4
C7 C 2 0.2524 0.0256 0.2205 1 2
H7A H 2 0.1978 -0.0421 0.2144 1 4
C8 C 2 0.1904 0.1067 0.197 1 2
C9 C 2 0.041 0.092 0.159 1 2
C10 C 2 -0.05 0.0013 0.1554 1 2
H10A H 2 -0.0173 -0.0527 0.1806 1 4
C11 C 2 -0.1868 -0.0113 0.116 1 2
H11A H 2 -0.2497 -0.0731 0.1146 1 4
C12 C 2 -0.2319 0.066 0.0787 1 2
H12A H 2 -0.326 0.0583 0.0491 1 4
C13 C 2 -0.1376 0.1557 0.085 1 2
H13A H 2 -0.1691 0.21 0.0598 1 4
C14 C 2 0.1225 0.3322 0.4168 1 2
H14A H 2 0.2158 0.3196 0.4091 1 4
C15 C 2 0.0657 0.3209 0.5056 1 2
H15A H 2 0.1184 0.3013 0.5578 1 4
C16 C 2 -0.0693 0.3388 0.5165 1 2
H16A H 2 -0.112 0.3305 0.5762 1 4
C17 C 2 -0.1416 0.3686 0.4407 1 2
H17A H 2 -0.235 0.3813 0.4476 1 4
C18 C 2 -0.0783 0.3804 0.3536 1 2
C19 C 2 -0.1481 0.4184 0.2726 1 2
C20 C 2 -0.2767 0.4547 0.2841 1 2
H20A H 2 -0.3244 0.4525 0.3438 1 4
C21 C 2 -0.335 0.4939 0.2087 1 2
H21A H 2 -0.4226 0.5192 0.2161 1 4
C22 C 2 -0.2648 0.4957 0.123 1 2
H22A H 2 -0.3028 0.5218 0.0696 1 4
C23 C 2 -0.1377 0.4587 0.1162 1 2
H23A H 2 -0.0893 0.46 0.0566 1 4
C24 C 2 0.6947 0.8793 0.3587 1 2
H24A H 2 0.6986 0.8115 0.2998 1 4
C25 C 2 0.8139 0.9534 0.4004 1 2
H25A H 2 0.8987 0.9376 0.3716 1 4
C26 C 2 0.8081 1.0506 0.4845 1 2
H26A H 2 0.8889 1.1044 0.5147 1 4
C27 C 2 0.6836 1.0704 0.5256 1 2
H27A H 2 0.678 1.1375 0.5847 1 4
C28 C 2 0.5679 0.9915 0.4797 1 2
_diffrn_ambient_temperature      298
_refine_special_details          'powder XRD'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_5Er
_database_code_depnum_ccdc_archive 'CCDC 1904407'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_chemical_name_mineral           ?[Hphen][Er(NCS)4(phen)2]?
_cell_length_a                   12.44936(54)
_cell_length_b                   16.59200(74)
_cell_length_c                   18.7695(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.5343(42)
_cell_angle_gamma                90
_cell_volume                     3873.24(35)
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Er1 Er 4 0.54633 0.18304 0.28683 1 1
S1 S 4 0.93692 0.14932 0.21442 1 1
S2 S 4 0.16074 0.19907 0.36177 1 1
S3 S 4 0.66095 -0.05586 0.45204 1 1
S4 S 4 0.43193 -0.03896 0.10436 1 1
N1 N 4 0.72213 0.14473 0.25352 1 2
N2 N 4 0.36687 0.15324 0.32178 1 2
N3 N 4 0.58815 0.07378 0.36676 1 2
N4 N 4 0.49369 0.07428 0.20809 1 2
N5 N 4 0.54746 0.2479 0.40855 1 2
N6 N 4 0.67062 0.30797 0.30471 1 2
N7 N 4 0.43707 0.31657 0.26737 1 2
N8 N 4 0.55056 0.24397 0.16469 1 2
N9 N 4 0.69372 0.08338 0.57529 1 2
H1 H 4 0.715 0.0563 0.5363 1 4
N10 N 4 0.81207 0.15041 0.4721 1 2
C1 C 4 0.8117 0.14556 0.23681 1 2
C2 C 4 0.2806 0.17089 0.33912 1 2
C3 C 4 0.61911 0.02041 0.40218 1 2
C4 C 4 0.46783 0.02686 0.16507 1 2
C5 C 4 0.492 0.21745 0.46062 1 2
H5A H 4 0.4632 0.164 0.4553 1 4
C6 C 4 0.4735 0.25985 0.52307 1 2
H6A H 4 0.4329 0.2356 0.5591 1 4
C7 C 4 0.5145 0.33656 0.53152 1 2
H7A H 4 0.5014 0.3668 0.5731 1 4
C8 C 4 0.5761 0.3705 0.47873 1 2
C9 C 4 0.626 0.44941 0.48467 1 2
H9A H 4 0.6154 0.4816 0.5256 1 4
C10 C 4 0.6873 0.47858 0.43365 1 2
H10A H 4 0.7192 0.531 0.4391 1 4
C11 C 4 0.7056 0.43257 0.37152 1 2
C12 C 4 0.7718 0.45955 0.31798 1 2
H12A H 4 0.8056 0.5115 0.3216 1 4
C13 C 4 0.7877 0.41156 0.26104 1 2
H13A H 4 0.8331 0.4292 0.2248 1 4
C14 C 4 0.73608 0.33578 0.25647 1 2
H14A H 4 0.7486 0.3024 0.2166 1 4
C15 C 4 0.65672 0.35501 0.36266 1 2
C16 C 4 0.59155 0.32392 0.41737 1 2
C17 C 4 0.37659 0.35153 0.31476 1 2
H17A H 4 0.3568 0.3201 0.3544 1 4
C18 C 4 0.3399 0.43229 0.30994 1 2
H18A H 4 0.2952 0.4543 0.3449 1 4
C19 C 4 0.3696 0.47861 0.2542 1 2
H19A H 4 0.3477 0.534 0.2508 1 4
C20 C 4 0.4323 0.44452 0.20205 1 2
C21 C 4 0.4668 0.48919 0.14191 1 2
H21A H 4 0.4486 0.5452 0.1373 1 4
C22 C 4 0.5241 0.45367 0.09242 1 2
H22A H 4 0.5469 0.4851 0.0537 1 4
C23 C 4 0.5522 0.36865 0.09632 1 2
C24 C 4 0.6066 0.32845 0.04379 1 2
H24A H 4 0.6272 0.3571 0.0029 1 4
C25 C 4 0.6302 0.24769 0.05122 1 2
H25A H 4 0.6652 0.219 0.015 1 4
C26 C 4 0.6019 0.20789 0.11337 1 2
H26A H 4 0.6205 0.1521 0.1189 1 4
C27 C 4 0.5228 0.32368 0.15595 1 2
C28 C 4 0.46294 0.36177 0.20975 1 2
C29 C 4 0.6359 0.04593 0.6226 1 2
H29A H 4 0.6141 -0.009 0.6151 1 4
C30 C 4 0.6071 0.08643 0.68276 1 2
H30A H 4 0.5649 0.0597 0.7166 1 4
C31 C 4 0.6397 0.16546 0.69362 1 2
H31A H 4 0.6205 0.1934 0.7352 1 4
C32 C 4 0.7014 0.2051 0.64337 1 2
C33 C 4 0.7373 0.28746 0.64971 1 2
H33A H 4 0.7214 0.3177 0.6908 1 4
C34 C 4 0.793 0.32298 0.59898 1 2
H34A H 4 0.8146 0.3782 0.6045 1 4
C35 C 4 0.82065 0.27956 0.53646 1 2
C36 C 4 0.8777 0.31401 0.48118 1 2
H36A H 4 0.9012 0.3691 0.4839 1 4
C37 C 4 0.899 0.26788 0.42397 1 2
H37A H 4 0.9365 0.2906 0.3859 1 4
C38 C 4 0.8649 0.18613 0.42146 1 2
H38A H 4 0.8808 0.1548 0.381 1 4
C39 C 4 0.78929 0.19759 0.52839 1 2
C40 C 4 0.72858 0.16164 0.58301 1 2
_diffrn_ambient_temperature      298
_refine_special_details          'powder XRD'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1Yb
_database_code_depnum_ccdc_archive 'CCDC 1904402'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_date             2017-09-27T12:50:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C3 H10 N3 O5 S3 Yb, H2 O'
_chemical_formula_sum            'C3 H12 N3 O6 S3 Yb'
_chemical_formula_weight         455.38
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.4131(3)
_cell_length_b                   7.1324(3)
_cell_length_c                   12.1620(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.8360(10)
_cell_angle_gamma                90
_cell_volume                     708.61(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9234
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      33.14

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             434
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71075    8.416    7.133   12.167   90.039  103.802   89.994
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_correction_T_min  0.1826
_exptl_absorpt_correction_T_max  0.2693

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_number            14999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.671
_diffrn_reflns_theta_max         33.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.97
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.97
_reflns_Friedel_coverage         0.873
_reflns_number_total             5103
_reflns_number_gt                4815
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5103
_refine_ls_number_parameters     183
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.21
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.398(17)
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Yb1 Yb 0.25425(2) -0.0002(2) 0.25291(2) 0.00957(6) Uani 1 1 d . . . . .
S1 S 0.85420(12) -0.0016(5) 0.48381(9) 0.01642(19) Uani 1 1 d . . . . .
S2 S 0.30824(14) -0.5082(4) -0.02755(9) 0.0147(2) Uani 1 1 d . . . . .
S3 S -0.19609(12) -0.5048(3) 0.16044(8) 0.01596(18) Uani 1 1 d . . . . .
N1 N 0.5331(5) -0.0504(6) 0.3536(4) 0.0187(8) Uani 1 1 d . . . . .
N2 N 0.3415(6) -0.2384(6) 0.1453(4) 0.0186(8) Uani 1 1 d . . . . .
N3 N 0.0635(5) -0.2533(6) 0.2402(3) 0.0181(8) Uani 1 1 d . . . . .
C1 C 0.6662(5) -0.0286(6) 0.4068(4) 0.0133(9) Uani 1 1 d . . . . .
C2 C 0.3312(6) -0.3500(7) 0.0738(4) 0.0137(8) Uani 1 1 d . . . . .
C3 C -0.0443(6) -0.3572(7) 0.2094(4) 0.0143(8) Uani 1 1 d . . . . .
O1 O 0.4158(5) 0.1578(5) 0.1499(3) 0.0167(7) Uani 1 1 d D . . . .
H1 H 0.478(7) 0.093(8) 0.127(5) 0.02 Uiso 1 1 d D U . . .
H2 H 0.376(8) 0.242(7) 0.109(5) 0.02 Uiso 1 1 d D U . . .
O2 O 0.2444(5) -0.0833(6) 0.4347(3) 0.0188(7) Uani 1 1 d D . . . .
H3 H 0.302(7) -0.052(8) 0.494(4) 0.023 Uiso 1 1 d D U . . .
H4 H 0.202(7) -0.178(6) 0.449(5) 0.023 Uiso 1 1 d D U . . .
O3 O 0.0142(4) 0.1375(5) 0.2800(3) 0.0169(7) Uani 1 1 d D . . . .
H6 H -0.030(7) 0.088(8) 0.322(5) 0.02 Uiso 1 1 d D U . . .
H5 H -0.037(7) 0.222(6) 0.243(5) 0.02 Uiso 1 1 d D U . . .
O4 O 0.0856(4) 0.0662(5) 0.0779(3) 0.0172(7) Uani 1 1 d D . . . .
H7 H -0.008(4) 0.044(8) 0.065(5) 0.021 Uiso 1 1 d D U . . .
H8 H 0.122(6) 0.034(8) 0.025(4) 0.021 Uiso 1 1 d D U . . .
O5 O 0.3149(5) 0.2912(5) 0.3309(4) 0.0236(8) Uani 1 1 d D . . . .
H9 H 0.398(6) 0.351(9) 0.344(6) 0.028 Uiso 1 1 d D U . . .
H10 H 0.263(7) 0.342(9) 0.370(5) 0.028 Uiso 1 1 d D U . . .
O6 O 0.4167(4) 0.0219(5) 0.6480(3) 0.0171(7) Uani 1 1 d D . . . .
H11 H 0.368(6) -0.009(11) 0.695(4) 0.021 Uiso 1 1 d D U . . .
H12 H 0.432(8) 0.134(5) 0.645(5) 0.021 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Yb1 O5 2.291(4) . ?
Yb1 O4 2.307(3) . ?
Yb1 O2 2.309(4) . ?
Yb1 O3 2.338(4) . ?
Yb1 O1 2.345(3) . ?
Yb1 N2 2.366(4) . ?
Yb1 N3 2.396(4) . ?
Yb1 N1 2.399(4) . ?
Yb1 H8 2.73(5) . ?
S1 C1 1.646(5) . ?
S2 C2 1.648(5) . ?
S3 C3 1.652(5) . ?
N1 C1 1.162(6) . ?
N2 C2 1.167(6) . ?
N3 C3 1.162(6) . ?
O1 H1 0.80(3) . ?
O1 H2 0.80(3) . ?
O2 H3 0.80(3) . ?
O2 H4 0.80(3) . ?
O3 H6 0.79(3) . ?
O3 H5 0.81(3) . ?
O4 H7 0.78(3) . ?
O4 H8 0.81(3) . ?
O5 H9 0.80(3) . ?
O5 H10 0.80(3) . ?
O6 H11 0.80(3) . ?
O6 H12 0.81(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Yb1 O4 102.89(16) . . ?
O5 Yb1 O2 83.79(15) . . ?
O4 Yb1 O2 141.34(13) . . ?
O5 Yb1 O3 71.05(14) . . ?
O4 Yb1 O3 71.49(13) . . ?
O2 Yb1 O3 75.12(13) . . ?
O5 Yb1 O1 71.66(14) . . ?
O4 Yb1 O1 73.49(13) . . ?
O2 Yb1 O1 142.44(14) . . ?
O3 Yb1 O1 120.25(15) . . ?
O5 Yb1 N2 144.37(15) . . ?
O4 Yb1 N2 80.83(14) . . ?
O2 Yb1 N2 115.59(16) . . ?
O3 Yb1 N2 140.52(15) . . ?
O1 Yb1 N2 75.73(14) . . ?
O5 Yb1 N3 142.17(14) . . ?
O4 Yb1 N3 80.80(13) . . ?
O2 Yb1 N3 72.04(14) . . ?
O3 Yb1 N3 74.81(14) . . ?
O1 Yb1 N3 142.39(14) . . ?
N2 Yb1 N3 73.41(16) . . ?
O5 Yb1 N1 80.24(14) . . ?
O4 Yb1 N1 144.29(13) . . ?
O2 Yb1 N1 74.19(14) . . ?
O3 Yb1 N1 139.71(14) . . ?
O1 Yb1 N1 73.96(14) . . ?
N2 Yb1 N1 77.31(15) . . ?
N3 Yb1 N1 118.58(15) . . ?
O5 Yb1 H8 109.6(12) . . ?
O4 Yb1 H8 15.7(9) . . ?
O2 Yb1 H8 153.2(11) . . ?
O3 Yb1 H8 87.1(9) . . ?
O1 Yb1 H8 64.1(11) . . ?
N2 Yb1 H8 67.0(10) . . ?
N3 Yb1 H8 84.1(12) . . ?
N1 Yb1 H8 129.8(9) . . ?
C1 N1 Yb1 163.5(4) . . ?
C2 N2 Yb1 157.6(4) . . ?
C3 N3 Yb1 163.9(4) . . ?
N1 C1 S1 178.8(4) . . ?
N2 C2 S2 177.5(4) . . ?
N3 C3 S3 177.6(4) . . ?
Yb1 O1 H1 115(5) . . ?
Yb1 O1 H2 119(5) . . ?
H1 O1 H2 115(6) . . ?
Yb1 O2 H3 130(5) . . ?
Yb1 O2 H4 123(5) . . ?
H3 O2 H4 104(6) . . ?
Yb1 O3 H6 118(5) . . ?
Yb1 O3 H5 127(5) . . ?
H6 O3 H5 115(7) . . ?
Yb1 O4 H7 121(4) . . ?
Yb1 O4 H8 114(4) . . ?
H7 O4 H8 110(6) . . ?
Yb1 O5 H9 131(5) . . ?
Yb1 O5 H10 124(5) . . ?
H9 O5 H10 102(7) . . ?
H11 O6 H12 114(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 S2 0.80(3) 2.50(4) 3.265(4) 161(6) 2_655
O1 H2 S2 0.80(3) 2.41(3) 3.196(5) 168(6) 1_565
O2 H3 O6 0.80(3) 1.96(3) 2.756(5) 172(6) .
O2 H4 S1 0.80(3) 2.53(4) 3.311(5) 165(6) 2_646
O3 H6 S1 0.79(3) 2.48(3) 3.246(4) 166(6) 1_455
O3 H5 S3 0.81(3) 2.44(3) 3.244(4) 171(6) 1_565
O4 H7 S2 0.78(3) 2.48(3) 3.265(4) 177(6) 2
O4 H8 S3 0.81(3) 2.50(3) 3.288(3) 167(5) 2
O5 H9 O6 0.80(3) 1.96(3) 2.755(5) 169(7) 2_656
O5 H10 S1 0.80(3) 2.50(3) 3.289(4) 171(6) 2_656
O6 H11 S3 0.80(3) 2.54(4) 3.313(4) 163(7) 2_556
O6 H12 N1 0.81(3) 2.27(3) 3.080(5) 176(6) 2_656


# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
