# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_CUST-624
_database_code_depnum_ccdc_archive 'CCDC 2161779'
loop_
_audit_author_name
_audit_author_address
'Sibo Sibo Wang'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 N2 O14 Tb'
_chemical_formula_sum            'C18 H16 N2 O14 Tb'
_chemical_formula_weight         643.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.063(4)
_cell_length_b                   16.544(8)
_cell_length_c                   20.320(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.432(7)
_cell_angle_gamma                90
_cell_volume                     2359(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13569
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_min         1.591
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3880
_reflns_number_total             4273
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+4.4076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O14(0.5) O15(0.5)
3.a Rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O8(H8A,H8B), O13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C5(H5), C6(H6), C10(H10), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.56122(2) 0.46646(2) 0.28923(2) 0.01655(7) Uani 1 1 d . . . . .
O1 O -0.1046(4) 0.33524(17) 0.34289(12) 0.0328(6) Uani 1 1 d . . . . .
O2 O 1.4064(4) 0.02200(16) 0.66397(12) 0.0298(6) Uani 1 1 d . . . . .
O3 O -0.7070(4) 0.35139(16) 0.33789(13) 0.0294(6) Uani 1 1 d . . . . .
H3A H -0.639424 0.337200 0.374352 0.044 Uiso 1 1 d GR . . . .
H3B H -0.703406 0.309243 0.312763 0.044 Uiso 1 1 d GR . . . .
O4 O -0.2536(4) 0.52014(16) 0.26599(13) 0.0290(6) Uani 1 1 d . . . . .
H4A H -0.165379 0.498849 0.292403 0.044 Uiso 1 1 d GR . . . .
H4B H -0.247589 0.570341 0.275334 0.044 Uiso 1 1 d GR . . . .
O5 O 1.1856(4) 0.08720(17) 0.70936(12) 0.0315(6) Uani 1 1 d . . . . .
O6 O -0.3375(3) 0.41540(16) 0.37007(12) 0.0296(6) Uani 1 1 d . . . . .
O7 O -0.1267(4) 0.48332(16) 0.67479(13) 0.0278(6) Uani 1 1 d . . . . .
O8 O -0.4038(4) 0.34867(16) 0.24324(13) 0.0300(6) Uani 1 1 d . . . . .
H8A H -0.472466 0.305124 0.245335 0.045 Uiso 1 1 d GR . . . .
H8B H -0.298456 0.337054 0.268045 0.045 Uiso 1 1 d GR . . . .
O9 O 1.1603(4) 0.0779(2) 0.35617(13) 0.0469(9) Uani 1 1 d . . . . .
O10 O -0.3922(4) 0.47228(18) 0.60751(14) 0.0391(8) Uani 1 1 d . . . . .
O11 O 0.6306(4) 0.2126(2) 0.61773(13) 0.0443(8) Uani 1 1 d . . . . .
N1 N 0.3182(4) 0.29471(19) 0.56083(15) 0.0250(7) Uani 1 1 d . . . . .
H1 H 0.341760 0.284247 0.602396 0.030 Uiso 1 1 calc R . . . .
O12 O 0.4370(4) 0.2780(2) 0.46137(14) 0.0440(8) Uani 1 1 d . . . . .
N2 N 0.7245(4) 0.1931(2) 0.51442(15) 0.0306(8) Uani 1 1 d . . . . .
H2 H 0.685707 0.203510 0.473663 0.037 Uiso 1 1 calc R . . . .
O13 O -0.5948(4) 0.60903(17) 0.26271(17) 0.0426(7) Uani 1 1 d . . . . .
H13A H -0.497567 0.646866 0.258045 0.064 Uiso 1 1 d GR . . . .
H13B H -0.708567 0.638887 0.254608 0.064 Uiso 1 1 d GR . . . .
C1 C -0.1124(5) 0.4207(2) 0.56826(17) 0.0228(8) Uani 1 1 d . . . . .
C2 C 0.9865(5) 0.1290(2) 0.58663(17) 0.0241(8) Uani 1 1 d . . . . .
H2A H 0.933201 0.143875 0.624667 0.029 Uiso 1 1 calc R . . . .
C3 C 1.2536(5) 0.0636(2) 0.65860(17) 0.0219(7) Uani 1 1 d . . . . .
C4 C -0.1031(5) 0.3772(2) 0.45580(17) 0.0202(7) Uani 1 1 d . . . . .
C5 C -0.1939(5) 0.4195(2) 0.50255(17) 0.0223(8) Uani 1 1 d . . . . .
H5 H -0.307712 0.446509 0.490070 0.027 Uiso 1 1 calc R . . . .
C6 C 0.0639(5) 0.3349(2) 0.47475(17) 0.0223(7) Uani 1 1 d . . . . .
H6 H 0.120001 0.304289 0.443803 0.027 Uiso 1 1 calc R . . . .
C7 C 0.1473(5) 0.3384(2) 0.53996(17) 0.0218(7) Uani 1 1 d . . . . .
C8 C 0.8962(5) 0.1496(2) 0.52443(18) 0.0249(8) Uani 1 1 d . . . . .
C9 C 1.1578(5) 0.0859(2) 0.59155(18) 0.0248(8) Uani 1 1 d . . . . .
C10 C 0.0606(5) 0.3814(2) 0.58640(18) 0.0256(8) Uani 1 1 d . . . . .
H10 H 0.117389 0.384255 0.629893 0.031 Uiso 1 1 calc R . . . .
C11 C 1.1475(6) 0.0863(3) 0.47245(19) 0.0345(10) Uani 1 1 d . . . . .
C12 C -0.1875(5) 0.3754(2) 0.38441(16) 0.0204(7) Uani 1 1 d . . . . .
C13 C 0.6118(5) 0.2211(2) 0.55791(18) 0.0254(8) Uani 1 1 d . . . . .
C14 C -0.2157(5) 0.4616(2) 0.61946(18) 0.0256(8) Uani 1 1 d . . . . .
C15 C 0.4441(5) 0.2688(2) 0.52143(18) 0.0242(8) Uani 1 1 d . . . . .
C16 C 1.2376(6) 0.0652(3) 0.53469(19) 0.0363(10) Uani 1 1 d . . . . .
H16 H 1.352132 0.037000 0.538004 0.044 Uiso 1 1 calc R . . . .
C17 C 0.9767(5) 0.1281(2) 0.46765(18) 0.0302(9) Uani 1 1 d . . . . .
H17 H 0.915614 0.141790 0.426227 0.036 Uiso 1 1 calc R . . . .
C18 C 1.2325(7) 0.0642(3) 0.4115(2) 0.0501(13) Uani 1 1 d . . . . .
O14 O 1.4280(11) 0.0522(5) 0.4233(4) 0.048(2) Uani 0.5 1 d . . P . .
O15 O 1.3632(10) 0.0039(5) 0.4221(3) 0.0406(18) Uani 0.5 1 d . . P . .


_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 O2 2.537(3) 4_365 ?
Tb1 O3 2.427(3) . ?
Tb1 O4 2.442(3) . ?
Tb1 O5 2.443(2) 4_365 ?
Tb1 O6 2.308(2) . ?
Tb1 O7 2.539(3) 3_466 ?
Tb1 O8 2.478(3) . ?
Tb1 O10 2.386(3) 3_466 ?
Tb1 O13 2.425(3) . ?
Tb1 C3 2.868(4) 4_365 ?
Tb1 C14 2.828(4) 3_466 ?
O1 C12 1.268(4) . ?
O2 C3 1.274(4) . ?
O5 C3 1.248(4) . ?
O6 C12 1.255(4) . ?
O7 C14 1.277(4) . ?
O9 C18 1.204(5) . ?
O10 C14 1.255(5) . ?
O11 C13 1.216(4) . ?
N1 C7 1.430(4) . ?
N1 C15 1.332(5) . ?
O12 C15 1.225(4) . ?
N2 C8 1.406(4) . ?
N2 C13 1.337(5) . ?
C1 C5 1.394(5) . ?
C1 C10 1.396(5) . ?
C1 C14 1.497(5) . ?
C2 C8 1.392(5) . ?
C2 C9 1.398(5) . ?
C3 C9 1.498(5) . ?
C4 C5 1.392(5) . ?
C4 C6 1.388(5) . ?
C4 C12 1.506(5) . ?
C6 C7 1.390(5) . ?
C7 C10 1.379(5) . ?
C8 C17 1.388(5) . ?
C9 C16 1.384(5) . ?
C11 C16 1.395(5) . ?
C11 C17 1.384(5) . ?
C11 C18 1.481(6) . ?
C13 C15 1.543(5) . ?
C18 O14 1.388(8) . ?
C18 O15 1.359(8) . ?
O14 O15 0.919(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O7 106.30(9) 4_365 3_466 ?
O2 Tb1 C3 26.36(9) 4_365 4_365 ?
O2 Tb1 C14 129.22(10) 4_365 3_466 ?
O3 Tb1 O2 118.23(9) . 4_365 ?
O3 Tb1 O4 142.32(9) . . ?
O3 Tb1 O5 70.93(9) . 4_365 ?
O3 Tb1 O7 73.60(9) . 3_466 ?
O3 Tb1 O8 76.45(10) . . ?
O3 Tb1 C3 94.06(10) . 4_365 ?
O3 Tb1 C14 76.68(10) . 3_466 ?
O4 Tb1 O2 76.16(8) . 4_365 ?
O4 Tb1 O5 127.19(9) . 4_365 ?
O4 Tb1 O7 139.19(10) . 3_466 ?
O4 Tb1 O8 76.48(10) . . ?
O4 Tb1 C3 101.97(10) . 4_365 ?
O4 Tb1 C14 123.18(10) . 3_466 ?
O5 Tb1 O2 51.96(8) 4_365 4_365 ?
O5 Tb1 O7 73.49(9) 4_365 3_466 ?
O5 Tb1 O8 77.86(9) 4_365 . ?
O5 Tb1 C3 25.62(9) 4_365 4_365 ?
O5 Tb1 C14 99.71(11) 4_365 3_466 ?
O6 Tb1 O2 135.98(9) . 4_365 ?
O6 Tb1 O3 73.20(10) . . ?
O6 Tb1 O4 73.60(10) . . ?
O6 Tb1 O5 137.02(10) . 4_365 ?
O6 Tb1 O7 117.53(9) . 3_466 ?
O6 Tb1 O8 71.35(9) . . ?
O6 Tb1 O10 71.37(9) . 3_466 ?
O6 Tb1 O13 123.80(10) . . ?
O6 Tb1 C3 143.14(10) . 4_365 ?
O6 Tb1 C14 94.27(10) . 3_466 ?
O7 Tb1 C3 90.15(9) 3_466 4_365 ?
O7 Tb1 C14 26.84(9) 3_466 3_466 ?
O8 Tb1 O2 71.01(9) . 4_365 ?
O8 Tb1 O7 143.79(9) . 3_466 ?
O8 Tb1 C3 72.06(10) . 4_365 ?
O8 Tb1 C14 152.25(10) . 3_466 ?
O10 Tb1 O2 147.61(10) 3_466 4_365 ?
O10 Tb1 O3 82.43(11) 3_466 . ?
O10 Tb1 O4 103.24(10) 3_466 . ?
O10 Tb1 O5 125.15(10) 3_466 4_365 ?
O10 Tb1 O7 52.98(8) 3_466 3_466 ?
O10 Tb1 O8 141.05(9) 3_466 . ?
O10 Tb1 O13 76.27(11) 3_466 . ?
O10 Tb1 C3 142.56(10) 3_466 4_365 ?
O10 Tb1 C14 26.15(10) 3_466 3_466 ?
O13 Tb1 O2 73.04(10) . 4_365 ?
O13 Tb1 O3 144.88(10) . . ?
O13 Tb1 O4 70.76(10) . . ?
O13 Tb1 O5 99.19(10) . 4_365 ?
O13 Tb1 O7 71.29(10) . 3_466 ?
O13 Tb1 O8 135.88(10) . . ?
O13 Tb1 C3 86.55(11) . 4_365 ?
O13 Tb1 C14 71.86(11) . 3_466 ?
C14 Tb1 C3 116.77(11) 3_466 4_365 ?
C3 O2 Tb1 91.5(2) . 4_766 ?
C3 O5 Tb1 96.6(2) . 4_766 ?
C12 O6 Tb1 148.3(2) . . ?
C14 O7 Tb1 89.3(2) . 3_466 ?
C14 O10 Tb1 97.0(2) . 3_466 ?
C15 N1 C7 125.6(3) . . ?
C13 N2 C8 130.5(3) . . ?
C5 C1 C10 120.1(3) . . ?
C5 C1 C14 119.4(3) . . ?
C10 C1 C14 120.5(3) . . ?
C8 C2 C9 119.6(3) . . ?
O2 C3 Tb1 62.18(18) . 4_766 ?
O2 C3 C9 120.2(3) . . ?
O5 C3 Tb1 57.81(17) . 4_766 ?
O5 C3 O2 119.9(3) . . ?
O5 C3 C9 119.9(3) . . ?
C9 C3 Tb1 175.7(3) . 4_766 ?
C5 C4 C12 120.3(3) . . ?
C6 C4 C5 120.4(3) . . ?
C6 C4 C12 119.3(3) . . ?
C4 C5 C1 119.3(3) . . ?
C4 C6 C7 120.0(3) . . ?
C6 C7 N1 121.0(3) . . ?
C10 C7 N1 118.9(3) . . ?
C10 C7 C6 120.0(3) . . ?
C2 C8 N2 123.8(3) . . ?
C17 C8 N2 116.0(3) . . ?
C17 C8 C2 120.2(3) . . ?
C2 C9 C3 119.3(3) . . ?
C16 C9 C2 119.8(3) . . ?
C16 C9 C3 120.9(3) . . ?
C7 C10 C1 120.1(3) . . ?
C16 C11 C18 120.6(3) . . ?
C17 C11 C16 119.6(4) . . ?
C17 C11 C18 119.8(3) . . ?
O1 C12 C4 119.3(3) . . ?
O6 C12 O1 124.2(3) . . ?
O6 C12 C4 116.5(3) . . ?
O11 C13 N2 127.9(3) . . ?
O11 C13 C15 122.1(3) . . ?
N2 C13 C15 110.0(3) . . ?
O7 C14 Tb1 63.86(19) . 3_466 ?
O7 C14 C1 120.6(3) . . ?
O10 C14 Tb1 56.89(19) . 3_466 ?
O10 C14 O7 120.7(3) . . ?
O10 C14 C1 118.7(3) . . ?
C1 C14 Tb1 175.3(3) . 3_466 ?
N1 C15 C13 113.8(3) . . ?
O12 C15 N1 127.1(3) . . ?
O12 C15 C13 119.0(3) . . ?
C9 C16 C11 120.5(3) . . ?
C11 C17 C8 120.3(3) . . ?
O9 C18 C11 124.4(4) . . ?
O9 C18 O14 119.8(5) . . ?
O9 C18 O15 119.7(5) . . ?
O14 C18 C11 112.3(4) . . ?
O15 C18 C11 112.4(4) . . ?
O15 C18 O14 39.1(4) . . ?
O15 O14 C18 68.8(7) . . ?
O14 O15 C18 72.2(8) . . ?

_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_CUST-625
_database_code_depnum_ccdc_archive 'CCDC 2161780'
loop_
_audit_author_name
_audit_author_address
'Sibo Sibo Wang'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Gd N2 O14'
_chemical_formula_sum            'C18 H16 Gd N2 O14'
_chemical_formula_weight         641.58
_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'
Gd Gd -0.1653 3.9035 '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'

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

_cell_length_a                   7.016(6)
_cell_length_b                   16.367(15)
_cell_length_c                   20.184(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.619(14)
_cell_angle_gamma                90
_cell_volume                     2302(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4560
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13628
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.761
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3813
_reflns_number_total             4367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O14(0.5) O15(0.5)
3.a Rotating group:
 O3(H3A), O6(H6A,H6B), O7(H7A,H7B), O13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C8(H8), C14(H14), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.56057(2) 0.53243(2) 0.71063(2) 0.01553(8) Uani 1 1 d . . . . .
O1 O -0.4044(4) 0.97963(17) 0.33595(14) 0.0282(7) Uani 1 1 d . . . . .
O2 O 1.1023(4) 0.66390(18) 0.65717(13) 0.0300(7) Uani 1 1 d . . . . .
O3 O 1.2515(4) 0.47809(18) 0.73329(15) 0.0277(7) Uani 1 1 d . . . . .
H3A H 1.259334 0.460947 0.773377 0.042 Uiso 1 1 d GR . . . .
O4 O 1.3355(4) 0.58418(17) 0.63005(13) 0.0279(6) Uani 1 1 d . . . . .
O5 O 1.1268(4) 0.51823(17) 0.32526(14) 0.0262(6) Uani 1 1 d . . . . .
O6 O 1.7048(4) 0.64930(17) 0.66198(14) 0.0285(6) Uani 1 1 d . . . . .
H6A H 1.655678 0.657156 0.619576 0.043 Uiso 1 1 d GR . . . .
H6B H 1.828857 0.640516 0.658258 0.043 Uiso 1 1 d GR . . . .
O7 O 1.4027(4) 0.65125(17) 0.75670(14) 0.0278(6) Uani 1 1 d . . . . .
H7A H 1.374298 0.640891 0.797173 0.042 Uiso 1 1 d GR . . . .
H7B H 1.289931 0.660242 0.734121 0.042 Uiso 1 1 d GR . . . .
O8 O -0.1863(4) 0.91314(18) 0.29086(13) 0.0302(7) Uani 1 1 d . . . . .
O9 O -0.1594(5) 0.9214(2) 0.64342(14) 0.0436(9) Uani 1 1 d . . . . .
O10 O 0.5606(4) 0.7201(2) 0.53773(15) 0.0428(9) Uani 1 1 d . . . . .
O11 O 0.3681(4) 0.7876(2) 0.38208(14) 0.0410(8) Uani 1 1 d . . . . .
O12 O 1.3916(4) 0.52810(19) 0.39335(15) 0.0363(8) Uani 1 1 d . . . . .
N1 N 0.2751(5) 0.8063(2) 0.48497(16) 0.0280(8) Uani 1 1 d . . . . .
H1 H 0.313863 0.795585 0.526041 0.034 Uiso 1 1 calc R . . . .
N2 N 0.6820(4) 0.7055(2) 0.43887(15) 0.0236(7) Uani 1 1 d . . . . .
H2 H 0.659896 0.716884 0.397088 0.028 Uiso 1 1 calc R . . . .
O13 O 1.5941(4) 0.38867(17) 0.73652(16) 0.0379(7) Uani 1 1 d . . . . .
H13A H 1.705190 0.361000 0.753856 0.057 Uiso 1 1 d GR . . . .
H13B H 1.499081 0.348370 0.731494 0.057 Uiso 1 1 d GR . . . .
C1 C 0.1038(5) 0.8502(2) 0.47529(19) 0.0232(8) Uani 1 1 d . . . . .
C2 C 1.1014(5) 0.6229(2) 0.54414(18) 0.0197(8) Uani 1 1 d . . . . .
C3 C -0.2539(5) 0.9369(2) 0.34172(18) 0.0198(8) Uani 1 1 d . . . . .
C4 C 0.0143(5) 0.8711(2) 0.41323(19) 0.0217(8) Uani 1 1 d . . . . .
H4 H 0.068110 0.856373 0.374947 0.026 Uiso 1 1 calc R . . . .
C5 C 0.9340(5) 0.6653(2) 0.52499(18) 0.0191(8) Uani 1 1 d . . . . .
H5 H 0.877194 0.695948 0.556203 0.023 Uiso 1 1 calc R . . . .
C6 C 1.1921(5) 0.5806(2) 0.49760(18) 0.0203(8) Uani 1 1 d . . . . .
H6 H 1.305969 0.552785 0.510313 0.024 Uiso 1 1 calc R . . . .
C7 C 0.8515(5) 0.6624(2) 0.46040(18) 0.0205(8) Uani 1 1 d . . . . .
C8 C 0.9391(5) 0.6194(2) 0.41338(19) 0.0225(8) Uani 1 1 d . . . . .
H8 H 0.882565 0.616721 0.369437 0.027 Uiso 1 1 calc R . . . .
C9 C 1.2146(6) 0.5393(2) 0.3802(2) 0.0238(9) Uani 1 1 d . . . . .
C10 C 1.1117(5) 0.5802(2) 0.43218(19) 0.0216(8) Uani 1 1 d . . . . .
C11 C -0.1565(5) 0.9143(2) 0.40838(19) 0.0229(8) Uani 1 1 d . . . . .
C12 C 0.3886(5) 0.7782(2) 0.44220(19) 0.0234(9) Uani 1 1 d . . . . .
C13 C -0.1464(6) 0.9144(3) 0.5273(2) 0.0317(10) Uani 1 1 d . . . . .
C14 C 0.0242(6) 0.8723(3) 0.5321(2) 0.0282(9) Uani 1 1 d . . . . .
H14 H 0.086210 0.858653 0.573842 0.034 Uiso 1 1 calc R . . . .
C15 C 1.1852(5) 0.6242(2) 0.61547(18) 0.0197(8) Uani 1 1 d . . . . .
C16 C -0.2355(6) 0.9359(3) 0.4654(2) 0.0320(10) Uani 1 1 d . . . . .
H16 H -0.349681 0.965289 0.462052 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5538(5) 0.7301(2) 0.47810(19) 0.0224(8) Uani 1 1 d . . . . .
C18 C -0.2309(7) 0.9362(3) 0.5884(2) 0.0434(13) Uani 1 1 d . . . . .
O14 O -0.4221(13) 0.9515(7) 0.5764(4) 0.059(3) Uani 0.5 1 d . . P . .
O15 O -0.3600(11) 0.9966(5) 0.5774(4) 0.0315(19) Uani 0.5 1 d . . P . .
H3B H 1.131(10) 0.490(4) 0.711(3) 0.070(18) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.521(4) 4_776 ?
Gd1 O3 2.436(3) . ?
Gd1 O4 2.295(3) . ?
Gd1 O5 2.528(3) 3_866 ?
Gd1 O6 2.424(3) . ?
Gd1 O7 2.472(3) . ?
Gd1 O8 2.430(3) 4_776 ?
Gd1 O12 2.379(3) 3_866 ?
Gd1 O13 2.416(4) . ?
Gd1 C3 2.855(4) 4_776 ?
Gd1 C9 2.810(4) 3_866 ?
O1 C3 1.260(5) . ?
O2 C15 1.258(4) . ?
O4 C15 1.247(4) . ?
O5 C9 1.254(5) . ?
O8 C3 1.242(4) . ?
O9 C18 1.189(5) . ?
O10 C17 1.210(5) . ?
O11 C12 1.215(5) . ?
O12 C9 1.253(5) . ?
N1 C1 1.395(5) . ?
N1 C12 1.322(5) . ?
N2 C7 1.408(5) . ?
N2 C17 1.328(5) . ?
C1 C4 1.378(5) . ?
C1 C14 1.381(5) . ?
C2 C5 1.380(5) . ?
C2 C6 1.380(5) . ?
C2 C15 1.491(5) . ?
C3 C11 1.484(5) . ?
C4 C11 1.385(5) . ?
C5 C7 1.365(5) . ?
C6 C10 1.375(5) . ?
C7 C8 1.382(5) . ?
C8 C10 1.383(5) . ?
C9 C10 1.498(5) . ?
C11 C16 1.380(5) . ?
C12 C17 1.515(5) . ?
C13 C14 1.374(5) . ?
C13 C16 1.376(6) . ?
C13 C18 1.473(5) . ?
C18 O14 1.360(10) . ?
C18 O15 1.343(9) . ?
O14 O15 0.856(11) . ?

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 O5 105.93(10) 4_776 3_866 ?
O1 Gd1 C3 26.17(10) 4_776 4_776 ?
O1 Gd1 C9 128.69(12) 4_776 3_866 ?
O3 Gd1 O1 76.64(10) . 4_776 ?
O3 Gd1 O5 139.02(11) . 3_866 ?
O3 Gd1 O7 76.67(11) . . ?
O3 Gd1 C3 102.17(11) . 4_776 ?
O3 Gd1 C9 123.30(12) . 3_866 ?
O4 Gd1 O1 136.03(10) . 4_776 ?
O4 Gd1 O3 73.31(12) . . ?
O4 Gd1 O5 117.85(11) . 3_866 ?
O4 Gd1 O6 72.96(11) . . ?
O4 Gd1 O7 71.01(11) . . ?
O4 Gd1 O8 136.66(12) . 4_776 ?
O4 Gd1 O12 71.58(11) . 3_866 ?
O4 Gd1 O13 123.69(11) . . ?
O4 Gd1 C3 142.66(11) . 4_776 ?
O4 Gd1 C9 94.81(12) . 3_866 ?
O5 Gd1 C3 90.30(11) 3_866 4_776 ?
O5 Gd1 C9 26.50(11) 3_866 3_866 ?
O6 Gd1 O1 118.11(9) . 4_776 ?
O6 Gd1 O3 141.86(10) . . ?
O6 Gd1 O5 74.10(10) . 3_866 ?
O6 Gd1 O7 75.97(11) . . ?
O6 Gd1 O8 70.94(11) . 4_776 ?
O6 Gd1 C3 94.00(11) . 4_776 ?
O6 Gd1 C9 76.89(11) . 3_866 ?
O7 Gd1 O1 71.35(10) . 4_776 ?
O7 Gd1 O5 143.80(9) . 3_866 ?
O7 Gd1 C3 71.91(11) . 4_776 ?
O7 Gd1 C9 152.08(10) . 3_866 ?
O8 Gd1 O1 51.75(9) 4_776 4_776 ?
O8 Gd1 O3 127.36(11) 4_776 . ?
O8 Gd1 O5 73.72(11) 4_776 3_866 ?
O8 Gd1 O7 77.62(11) 4_776 . ?
O8 Gd1 C3 25.60(9) 4_776 4_776 ?
O8 Gd1 C9 99.55(13) 4_776 3_866 ?
O12 Gd1 O1 147.69(11) 3_866 4_776 ?
O12 Gd1 O3 103.46(11) 3_866 . ?
O12 Gd1 O5 52.80(10) 3_866 3_866 ?
O12 Gd1 O6 82.15(12) 3_866 . ?
O12 Gd1 O7 140.73(10) 3_866 . ?
O12 Gd1 O8 125.02(11) 3_866 4_776 ?
O12 Gd1 O13 76.41(12) 3_866 . ?
O12 Gd1 C3 142.65(11) 3_866 4_776 ?
O12 Gd1 C9 26.31(11) 3_866 3_866 ?
O13 Gd1 O1 73.20(10) . 4_776 ?
O13 Gd1 O3 70.75(10) . . ?
O13 Gd1 O5 71.13(10) . 3_866 ?
O13 Gd1 O6 145.22(10) . . ?
O13 Gd1 O7 136.18(10) . . ?
O13 Gd1 O8 99.65(11) . 4_776 ?
O13 Gd1 C3 87.02(12) . 4_776 ?
O13 Gd1 C9 71.73(11) . 3_866 ?
C9 Gd1 C3 116.61(13) 3_866 4_776 ?
C3 O1 Gd1 91.9(2) . 4_375 ?
C15 O4 Gd1 148.8(2) . . ?
C9 O5 Gd1 89.4(2) . 3_866 ?
C3 O8 Gd1 96.7(2) . 4_375 ?
C9 O12 Gd1 96.4(2) . 3_866 ?
C12 N1 C1 131.4(4) . . ?
C17 N2 C7 125.0(3) . . ?
C4 C1 N1 123.4(3) . . ?
C4 C1 C14 120.3(4) . . ?
C14 C1 N1 116.3(4) . . ?
C5 C2 C15 119.4(3) . . ?
C6 C2 C5 120.4(4) . . ?
C6 C2 C15 120.2(3) . . ?
O1 C3 Gd1 61.9(2) . 4_375 ?
O1 C3 C11 121.0(3) . . ?
O8 C3 Gd1 57.7(2) . 4_375 ?
O8 C3 O1 119.5(3) . . ?
O8 C3 C11 119.4(3) . . ?
C11 C3 Gd1 175.6(3) . 4_375 ?
C1 C4 C11 119.4(3) . . ?
C7 C5 C2 120.2(3) . . ?
C10 C6 C2 119.1(3) . . ?
C5 C7 N2 121.8(3) . . ?
C5 C7 C8 120.1(3) . . ?
C8 C7 N2 118.1(3) . . ?
C7 C8 C10 119.5(4) . . ?
O5 C9 Gd1 64.1(2) . 3_866 ?
O5 C9 C10 121.0(4) . . ?
O12 C9 Gd1 57.3(2) . 3_866 ?
O12 C9 O5 121.4(4) . . ?
O12 C9 C10 117.6(4) . . ?
C10 C9 Gd1 174.7(3) . 3_866 ?
C6 C10 C8 120.7(3) . . ?
C6 C10 C9 119.8(3) . . ?
C8 C10 C9 119.5(4) . . ?
C4 C11 C3 119.7(3) . . ?
C16 C11 C3 120.3(3) . . ?
C16 C11 C4 120.0(4) . . ?
O11 C12 N1 126.7(4) . . ?
O11 C12 C17 122.6(3) . . ?
N1 C12 C17 110.7(3) . . ?
C14 C13 C16 119.6(4) . . ?
C14 C13 C18 119.5(4) . . ?
C16 C13 C18 120.9(4) . . ?
C13 C14 C1 120.3(4) . . ?
O2 C15 C2 119.5(3) . . ?
O4 C15 O2 123.9(4) . . ?
O4 C15 C2 116.7(3) . . ?
C13 C16 C11 120.4(4) . . ?
O10 C17 N2 126.9(4) . . ?
O10 C17 C12 119.1(3) . . ?
N2 C17 C12 113.9(3) . . ?
O9 C18 C13 124.5(4) . . ?
O9 C18 O14 120.4(5) . . ?
O9 C18 O15 120.6(5) . . ?
O14 C18 C13 112.3(5) . . ?
O15 C18 C13 111.6(5) . . ?
O15 C18 O14 36.9(5) . . ?
O15 O14 C18 70.5(10) . . ?
O14 O15 C18 72.6(10) . . ?

_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_CUST-626
_database_code_depnum_ccdc_archive 'CCDC 2161781'
loop_
_audit_author_name
_audit_author_address
'Sibo Sibo Wang'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Dy N2 O14'
_chemical_formula_sum            'C18 H16 Dy N2 O14'
_chemical_formula_weight         646.83
_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'
Dy Dy -0.1892 4.4098 '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'

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

_cell_length_a                   7.0224(9)
_cell_length_b                   16.465(2)
_cell_length_c                   20.263(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.353(3)
_cell_angle_gamma                90
_cell_volume                     2328.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18140
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         3.170
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5239
_reflns_number_total             5498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+7.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O13-H13B
 0.85 with sigma of 0.01
3. Others
 Fixed Sof: O14(0.5) O15(0.5)
4.a Rotating group:
 O4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C6(H6), C7(H7), C10(H10), C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.43849(2) 0.46577(2) 0.71063(2) 0.01265(5) Uani 1 1 d . . . . .
O1 O 1.4081(3) 0.97723(16) 0.66463(11) 0.0263(5) Uani 1 1 d . . . . .
O2 O -0.6620(3) 0.41517(16) 0.62987(11) 0.0252(5) Uani 1 1 d . . . . .
O3 O -0.2949(4) 0.35039(16) 0.66244(13) 0.0259(5) Uani 1 1 d . . . . .
O4 O -0.4035(4) 0.60811(17) 0.73878(16) 0.0394(6) Uani 1 1 d . . . . .
H4A H -0.288893 0.636754 0.752056 0.059 Uiso 1 1 d GR . . . .
H4B H -0.501280 0.647546 0.739024 0.059 Uiso 1 1 d GR . . . .
O5 O 1.1861(3) 0.91237(16) 0.70975(11) 0.0271(5) Uani 1 1 d . . . . .
O6 O -0.1262(3) 0.51587(15) 0.67489(11) 0.0231(5) Uani 1 1 d . . . . .
O7 O -0.8935(3) 0.33472(16) 0.65702(12) 0.0294(5) Uani 1 1 d . . . . .
O8 O 1.1613(4) 0.9224(2) 0.35631(12) 0.0434(8) Uani 1 1 d . . . . .
C1 C 1.2549(4) 0.93561(19) 0.65903(14) 0.0172(6) Uani 1 1 d . . . . .
O9 O -0.3923(4) 0.52681(18) 0.60784(12) 0.0352(7) Uani 1 1 d . . . . .
O10 O 0.4370(4) 0.7220(2) 0.46118(13) 0.0399(7) Uani 1 1 d . . . . .
O11 O 0.6313(4) 0.7870(2) 0.61791(12) 0.0396(7) Uani 1 1 d . . . . .
N1 N 0.7245(4) 0.80661(19) 0.51456(13) 0.0258(6) Uani 1 1 d . . . . .
H1 H 0.685457 0.796231 0.473699 0.031 Uiso 1 1 calc R . . . .
N2 N 0.3183(4) 0.70466(18) 0.56112(13) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.342022 0.714869 0.602847 0.027 Uiso 1 1 calc R . . . .
C2 C 0.0637(4) 0.66536(19) 0.47465(14) 0.0174(6) Uani 1 1 d . . . . .
H2A H 0.119665 0.696501 0.443706 0.021 Uiso 1 1 calc R . . . .
C3 C -0.1132(4) 0.57907(18) 0.56852(15) 0.0181(6) Uani 1 1 d . . . . .
C4 C -0.8117(4) 0.37496(18) 0.61557(14) 0.0163(5) Uani 1 1 d . . . . .
C5 C 0.8961(4) 0.8506(2) 0.52473(16) 0.0215(6) Uani 1 1 d . . . . .
C6 C -0.1940(4) 0.58012(19) 0.50290(15) 0.0184(6) Uani 1 1 d . . . . .
H6 H -0.307716 0.552434 0.490411 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9862(4) 0.8709(2) 0.58712(15) 0.0198(6) Uani 1 1 d . . . . .
H7 H 0.932109 0.856156 0.625235 0.024 Uiso 1 1 calc R . . . .
C8 C -0.1041(4) 0.62278(18) 0.45585(14) 0.0158(5) Uani 1 1 d . . . . .
C9 C -0.2149(4) 0.53777(19) 0.61998(15) 0.0203(6) Uani 1 1 d . . . . .
C10 C 0.0609(4) 0.61800(19) 0.58694(15) 0.0199(6) Uani 1 1 d . . . . .
H10 H 0.118201 0.614911 0.630500 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6123(4) 0.7783(2) 0.55829(15) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.4443(4) 0.7309(2) 0.52149(16) 0.0207(6) Uani 1 1 d . . . . .
C13 C 0.1478(4) 0.66123(19) 0.54000(15) 0.0176(6) Uani 1 1 d . . . . .
C14 C 1.2340(6) 0.9352(3) 0.41116(18) 0.0461(12) Uani 1 1 d . . . . .
C15 C 0.9766(5) 0.8719(2) 0.46767(16) 0.0268(7) Uani 1 1 d . . . . .
H15 H 0.914951 0.858166 0.426177 0.032 Uiso 1 1 calc R . . . .
C16 C 1.1584(4) 0.9136(2) 0.59186(15) 0.0205(6) Uani 1 1 d . . . . .
C17 C 1.2387(5) 0.9348(3) 0.53497(17) 0.0336(9) Uani 1 1 d . . . . .
H17 H 1.353626 0.963335 0.538322 0.040 Uiso 1 1 calc R . . . .
C18 C 1.1483(5) 0.9135(3) 0.47254(16) 0.0328(9) Uani 1 1 d . . . . .
O12 O -0.7445(3) 0.51968(17) 0.73329(13) 0.0254(5) Uani 1 1 d . . . . .
O13 O -0.5942(4) 0.34735(16) 0.75577(13) 0.0268(5) Uani 1 1 d D . . . .
O14 O 1.3638(9) 0.9964(5) 0.4222(3) 0.0391(15) Uani 0.5 1 d . . P . .
O15 O 1.4311(9) 0.9462(5) 0.4234(3) 0.0437(17) Uani 0.5 1 d . . P . .
H3A H -0.349(7) 0.336(3) 0.625(2) 0.036(12) Uiso 1 1 d . . . . .
H3B H -0.187(8) 0.350(3) 0.658(2) 0.040(13) Uiso 1 1 d . . . . .
H12A H -0.851(8) 0.516(3) 0.711(3) 0.047(14) Uiso 1 1 d . . . . .
H13A H -0.628(8) 0.345(3) 0.789(3) 0.043(14) Uiso 1 1 d . . . . .
H12B H -0.734(13) 0.551(5) 0.765(5) 0.12(3) Uiso 1 1 d . . . . .
H13B H -0.707(5) 0.357(6) 0.738(4) 0.14(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
Dy1 O1 2.520(2) 2_646 ?
Dy1 O2 2.295(2) . ?
Dy1 O3 2.408(2) . ?
Dy1 O4 2.418(3) . ?
Dy1 O5 2.426(2) 2_646 ?
Dy1 O6 2.523(2) . ?
Dy1 C1 2.851(3) 2_646 ?
Dy1 O9 2.367(2) . ?
Dy1 C9 2.808(3) . ?
Dy1 O12 2.416(2) . ?
Dy1 O13 2.461(2) . ?
O1 C1 1.270(4) . ?
O2 C4 1.249(4) . ?
O5 C1 1.243(4) . ?
O6 C9 1.266(4) . ?
O7 C4 1.257(4) . ?
O8 C14 1.189(4) . ?
C1 C16 1.496(4) . ?
O9 C9 1.256(4) . ?
O10 C12 1.226(4) . ?
O11 C11 1.209(4) . ?
N1 C5 1.402(4) . ?
N1 C11 1.333(4) . ?
N2 C12 1.331(4) . ?
N2 C13 1.419(4) . ?
C2 C8 1.388(4) . ?
C2 C13 1.391(4) . ?
C3 C6 1.387(4) . ?
C3 C9 1.491(4) . ?
C3 C10 1.395(4) . ?
C4 C8 1.502(4) 3_466 ?
C5 C7 1.390(4) . ?
C5 C15 1.387(4) . ?
C6 C8 1.391(4) . ?
C7 C16 1.393(4) . ?
C10 C13 1.383(4) . ?
C11 C12 1.537(4) . ?
C14 C18 1.484(5) . ?
C14 O14 1.361(7) . ?
C14 O15 1.391(7) . ?
C15 C18 1.380(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.396(4) . ?

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 O6 106.47(8) 2_646 . ?
O1 Dy1 C1 26.44(8) 2_646 2_646 ?
O1 Dy1 C9 129.28(9) 2_646 . ?
O2 Dy1 O1 135.87(8) . 2_646 ?
O2 Dy1 O3 73.04(9) . . ?
O2 Dy1 O4 124.31(10) . . ?
O2 Dy1 O5 137.25(9) . 2_646 ?
O2 Dy1 O6 117.49(8) . . ?
O2 Dy1 C1 143.20(9) . 2_646 ?
O2 Dy1 O9 71.11(8) . . ?
O2 Dy1 C9 94.28(8) . . ?
O2 Dy1 O12 73.52(9) . . ?
O2 Dy1 O13 71.36(8) . . ?
O3 Dy1 O1 118.24(8) . 2_646 ?
O3 Dy1 O4 145.50(10) . . ?
O3 Dy1 O5 71.09(9) . 2_646 ?
O3 Dy1 O6 74.06(9) . . ?
O3 Dy1 C1 94.10(9) . 2_646 ?
O3 Dy1 C9 77.18(9) . . ?
O3 Dy1 O12 142.02(9) . . ?
O3 Dy1 O13 75.46(9) . . ?
O4 Dy1 O1 72.29(10) . 2_646 ?
O4 Dy1 O5 98.43(10) . 2_646 ?
O4 Dy1 O6 71.45(9) . . ?
O4 Dy1 C1 85.79(10) . 2_646 ?
O4 Dy1 C9 72.27(10) . . ?
O4 Dy1 O13 135.89(10) . . ?
O5 Dy1 O1 52.09(7) 2_646 2_646 ?
O5 Dy1 O6 73.45(8) 2_646 . ?
O5 Dy1 C1 25.66(8) 2_646 2_646 ?
O5 Dy1 C9 99.66(9) 2_646 . ?
O5 Dy1 O13 77.74(9) 2_646 . ?
O6 Dy1 C1 90.26(8) . 2_646 ?
O6 Dy1 C9 26.79(8) . . ?
O9 Dy1 O1 147.79(9) . 2_646 ?
O9 Dy1 O3 82.75(10) . . ?
O9 Dy1 O4 77.04(11) . . ?
O9 Dy1 O5 125.30(9) . 2_646 ?
O9 Dy1 O6 53.16(8) . . ?
O9 Dy1 C1 142.84(9) . 2_646 ?
O9 Dy1 C9 26.37(9) . . ?
O9 Dy1 O12 102.87(10) . . ?
O9 Dy1 O13 140.65(9) . . ?
C9 Dy1 C1 116.82(9) . 2_646 ?
O12 Dy1 O1 76.13(8) . 2_646 ?
O12 Dy1 O4 70.64(9) . . ?
O12 Dy1 O5 127.35(8) . 2_646 ?
O12 Dy1 O6 138.96(9) . . ?
O12 Dy1 C1 102.04(9) . 2_646 ?
O12 Dy1 C9 122.88(9) . . ?
O12 Dy1 O13 77.24(9) . . ?
O13 Dy1 O1 71.24(9) . 2_646 ?
O13 Dy1 O6 143.31(8) . . ?
O13 Dy1 C1 72.05(9) . 2_646 ?
O13 Dy1 C9 151.81(9) . . ?
C1 O1 Dy1 91.50(17) . 2_656 ?
C4 O2 Dy1 148.1(2) . . ?
C1 O5 Dy1 96.67(18) . 2_656 ?
C9 O6 Dy1 89.24(18) . . ?
O1 C1 Dy1 62.06(15) . 2_656 ?
O1 C1 C16 120.4(3) . . ?
O5 C1 Dy1 57.67(15) . 2_656 ?
O5 C1 O1 119.7(3) . . ?
O5 C1 C16 119.9(3) . . ?
C16 C1 Dy1 176.0(2) . 2_656 ?
C9 O9 Dy1 96.80(19) . . ?
C11 N1 C5 130.1(3) . . ?
C12 N2 C13 125.2(3) . . ?
C8 C2 C13 119.7(3) . . ?
C6 C3 C9 120.0(3) . . ?
C6 C3 C10 120.3(3) . . ?
C10 C3 C9 119.7(3) . . ?
O2 C4 O7 124.0(3) . . ?
O2 C4 C8 116.2(3) . 3_466 ?
O7 C4 C8 119.8(3) . 3_466 ?
C7 C5 N1 123.7(3) . . ?
C15 C5 N1 115.5(3) . . ?
C15 C5 C7 120.7(3) . . ?
C3 C6 C8 119.7(3) . . ?
C5 C7 C16 119.2(3) . . ?
C2 C8 C4 118.9(3) . 3_466 ?
C2 C8 C6 120.2(3) . . ?
C6 C8 C4 120.9(2) . 3_466 ?
O6 C9 Dy1 63.97(16) . . ?
O6 C9 C3 121.2(3) . . ?
O9 C9 Dy1 56.84(16) . . ?
O9 C9 O6 120.8(3) . . ?
O9 C9 C3 118.0(3) . . ?
C3 C9 Dy1 174.6(2) . . ?
C13 C10 C3 119.5(3) . . ?
O11 C11 N1 127.9(3) . . ?
O11 C11 C12 122.6(3) . . ?
N1 C11 C12 109.5(3) . . ?
O10 C12 N2 127.3(3) . . ?
O10 C12 C11 119.3(3) . . ?
N2 C12 C11 113.4(3) . . ?
C2 C13 N2 121.2(3) . . ?
C10 C13 N2 118.3(3) . . ?
C10 C13 C2 120.5(3) . . ?
O8 C14 C18 124.6(3) . . ?
O8 C14 O14 119.7(4) . . ?
O8 C14 O15 120.4(4) . . ?
O14 C14 C18 111.5(4) . . ?
O14 C14 O15 40.5(4) . . ?
O15 C14 C18 111.7(4) . . ?
C18 C15 C5 119.9(3) . . ?
C7 C16 C1 119.2(3) . . ?
C17 C16 C1 120.8(3) . . ?
C17 C16 C7 120.0(3) . . ?
C16 C17 C18 120.4(3) . . ?
C15 C18 C14 119.5(3) . . ?
C15 C18 C17 119.7(3) . . ?
C17 C18 C14 120.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CUST-627
_database_code_depnum_ccdc_archive 'CCDC 2161783'
loop_
_audit_author_name
_audit_author_address
'Sibo Sibo Wang'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 N2 O14 Sm'
_chemical_formula_sum            'C18 H16 N2 O14 Sm'
_chemical_formula_weight         634.68
_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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0381(6)
_cell_length_b                   16.5007(15)
_cell_length_c                   20.3416(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.410(2)
_cell_angle_gamma                90
_cell_volume                     2347.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.666
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5014
_reflns_number_total             5664
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+3.1622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: O14(0.5) O15(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 1.56167(2) 0.46793(2) 0.71074(2) 0.01423(4) Uani 1 1 d . . . . .
O1 O -0.4030(3) 0.02054(12) 0.33684(9) 0.0282(4) Uani 1 1 d . . . . .
O2 O 1.1251(3) 0.48193(12) 0.32657(9) 0.0248(4) Uani 1 1 d . . . . .
O3 O 1.2499(3) 0.52250(13) 0.73364(11) 0.0282(4) Uani 1 1 d . . . . .
O4 O 1.7064(3) 0.34935(13) 0.66298(11) 0.0282(5) Uani 1 1 d . . . . .
O5 O 1.3343(3) 0.41508(12) 0.63004(9) 0.0284(4) Uani 1 1 d . . . . .
O6 O 1.1041(3) 0.33447(13) 0.65693(10) 0.0309(5) Uani 1 1 d . . . . .
O7 O -0.1829(3) 0.08651(13) 0.29185(9) 0.0296(5) Uani 1 1 d . . . . .
O8 O -0.1605(3) 0.07866(16) 0.64327(10) 0.0438(6) Uani 1 1 d . . . . .
O9 O 1.4024(3) 0.34801(14) 0.75722(12) 0.0296(5) Uani 1 1 d . . . . .
O10 O 1.5940(4) 0.61292(14) 0.73706(14) 0.0424(6) Uani 1 1 d . . . . .
O11 O 1.3895(3) 0.47250(15) 0.39430(10) 0.0392(6) Uani 1 1 d . . . . .
N1 N 0.6810(3) 0.29437(14) 0.43990(11) 0.0234(5) Uani 1 1 d . . . . .
H1 H 0.657188 0.284269 0.398315 0.028 Uiso 1 1 calc R . . . .
C1 C -0.2513(3) 0.06286(16) 0.34223(12) 0.0185(5) Uani 1 1 d . . . . .
O12 O 0.3695(3) 0.21181(15) 0.38317(10) 0.0419(6) Uani 1 1 d . . . . .
O13 O 0.5623(3) 0.27714(16) 0.53885(10) 0.0426(6) Uani 1 1 d . . . . .
N2 N 0.2758(3) 0.19294(15) 0.48574(11) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.314562 0.203344 0.526463 0.033 Uiso 1 1 calc R . . . .
C2 C 1.1911(3) 0.41908(15) 0.49801(12) 0.0190(5) Uani 1 1 d . . . . .
H2A H 1.304597 0.446689 0.510465 0.023 Uiso 1 1 calc R . . . .
C3 C 1.1102(4) 0.42008(15) 0.43258(12) 0.0196(5) Uani 1 1 d . . . . .
C4 C 1.2130(4) 0.46095(16) 0.38164(13) 0.0221(5) Uani 1 1 d . . . . .
C5 C 1.1857(3) 0.37492(15) 0.61561(12) 0.0185(5) Uani 1 1 d . . . . .
C6 C 0.0147(4) 0.12846(16) 0.41371(13) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.068444 0.143076 0.375679 0.027 Uiso 1 1 calc R . . . .
C7 C 0.9346(3) 0.33414(16) 0.52568(13) 0.0201(5) Uani 1 1 d . . . . .
H7 H 0.878504 0.303305 0.556563 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9378(4) 0.38053(16) 0.41399(13) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.881324 0.383020 0.370465 0.026 Uiso 1 1 calc R . . . .
C9 C 1.1015(3) 0.37662(15) 0.54471(12) 0.0174(5) Uani 1 1 d . . . . .
C10 C 0.1041(4) 0.14911(16) 0.47560(13) 0.0226(5) Uani 1 1 d . . . . .
C11 C -0.1480(4) 0.0871(2) 0.52746(14) 0.0312(7) Uani 1 1 d . . . . .
C12 C -0.1567(4) 0.08552(16) 0.40916(13) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.8512(3) 0.33747(16) 0.46091(13) 0.0201(5) Uani 1 1 d . . . . .
C14 C -0.2378(4) 0.0653(2) 0.46545(14) 0.0323(7) Uani 1 1 d . . . . .
H14 H -0.352835 0.037078 0.462096 0.039 Uiso 1 1 calc R . . . .
C15 C 0.0237(4) 0.12821(18) 0.53258(13) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.085211 0.141859 0.573950 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3879(4) 0.22093(16) 0.44250(13) 0.0224(5) Uani 1 1 d . . . . .
C17 C 0.5552(4) 0.26833(16) 0.47913(13) 0.0225(5) Uani 1 1 d . . . . .
C18 C -0.2343(5) 0.0657(2) 0.58870(15) 0.0432(9) Uani 1 1 d . . . . .
O14 O -0.4288(8) 0.0534(4) 0.5760(3) 0.0433(15) Uani 0.5 1 d . . P . .
O15 O -0.3676(8) 0.0077(4) 0.5775(3) 0.0420(14) Uani 0.5 1 d . . P . .
H4A H 1.658(5) 0.337(2) 0.6306(18) 0.033(10) Uiso 1 1 d . . . . .
H9A H 1.374(5) 0.343(2) 0.794(2) 0.044(11) Uiso 1 1 d . . . . .
H3A H 1.132(7) 0.510(3) 0.709(2) 0.068(13) Uiso 1 1 d . . . . .
H3B H 1.227(6) 0.540(3) 0.769(2) 0.065(14) Uiso 1 1 d . . . . .
H9B H 1.314(6) 0.340(3) 0.735(2) 0.065(15) Uiso 1 1 d . . . . .
H4B H 1.820(6) 0.346(2) 0.659(2) 0.061(13) Uiso 1 1 d . . . . .
H10A H 1.684(5) 0.636(2) 0.7427(19) 0.040(11) Uiso 1 1 d . . . . .
H10B H 1.499(7) 0.650(3) 0.731(2) 0.072(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.5564(18) 4_766 ?
Sm1 O2 2.5481(18) 3_866 ?
Sm1 O3 2.4638(19) . ?
Sm1 O4 2.456(2) . ?
Sm1 O5 2.3305(18) . ?
Sm1 O7 2.4695(18) 4_766 ?
Sm1 O9 2.511(2) . ?
Sm1 O10 2.457(2) . ?
Sm1 O11 2.4112(19) 3_866 ?
Sm1 C1 2.891(2) 4_766 ?
Sm1 C4 2.844(2) 3_866 ?
O1 C1 1.271(3) . ?
O2 C4 1.266(3) . ?
O5 C5 1.245(3) . ?
O6 C5 1.261(3) . ?
O7 C1 1.243(3) . ?
O8 C18 1.191(4) . ?
O11 C4 1.255(3) . ?
N1 C13 1.418(3) . ?
N1 C17 1.328(3) . ?
C1 C12 1.495(3) . ?
O12 C16 1.209(3) . ?
O13 C17 1.219(3) . ?
N2 C10 1.403(3) . ?
N2 C16 1.329(3) . ?
C2 C3 1.388(3) . ?
C2 C9 1.387(3) . ?
C3 C4 1.489(3) . ?
C3 C8 1.393(3) . ?
C5 C9 1.497(3) . ?
C6 C10 1.386(4) . ?
C6 C12 1.393(3) . ?
C7 C9 1.385(3) . ?
C7 C13 1.382(3) . ?
C8 C13 1.385(3) . ?
C10 C15 1.389(4) . ?
C11 C14 1.394(4) . ?
C11 C15 1.379(4) . ?
C11 C18 1.488(4) . ?
C12 C14 1.376(4) . ?
C16 C17 1.536(3) . ?
C18 O14 1.379(6) . ?
C18 O15 1.341(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C1 26.06(6) 4_766 4_766 ?
O1 Sm1 C4 129.30(7) 4_766 3_866 ?
O2 Sm1 O1 106.52(6) 3_866 4_766 ?
O2 Sm1 C1 90.74(6) 3_866 4_766 ?
O2 Sm1 C4 26.43(6) 3_866 3_866 ?
O3 Sm1 O1 76.82(6) . 4_766 ?
O3 Sm1 O2 139.11(7) . 3_866 ?
O3 Sm1 O7 127.15(7) . 4_766 ?
O3 Sm1 O9 76.84(7) . . ?
O3 Sm1 C1 102.27(7) . 4_766 ?
O3 Sm1 C4 123.24(8) . 3_866 ?
O4 Sm1 O1 117.27(7) . 4_766 ?
O4 Sm1 O2 74.33(7) . 3_866 ?
O4 Sm1 O3 141.58(8) . . ?
O4 Sm1 O7 70.81(7) . 4_766 ?
O4 Sm1 O9 75.14(7) . . ?
O4 Sm1 O10 146.07(8) . . ?
O4 Sm1 C1 93.43(7) . 4_766 ?
O4 Sm1 C4 77.34(8) . 3_866 ?
O5 Sm1 O1 135.80(7) . 4_766 ?
O5 Sm1 O2 117.43(6) . 3_866 ?
O5 Sm1 O3 73.37(7) . . ?
O5 Sm1 O4 72.89(8) . . ?
O5 Sm1 O7 136.55(7) . 4_766 ?
O5 Sm1 O9 70.72(7) . . ?
O5 Sm1 O10 123.89(8) . . ?
O5 Sm1 O11 71.51(7) . 3_866 ?
O5 Sm1 C1 142.37(7) . 4_766 ?
O5 Sm1 C4 94.52(7) . 3_866 ?
O7 Sm1 O1 51.30(6) 4_766 4_766 ?
O7 Sm1 O2 74.20(6) 4_766 3_866 ?
O7 Sm1 O9 77.53(7) 4_766 . ?
O7 Sm1 C1 25.27(6) 4_766 4_766 ?
O7 Sm1 C4 99.99(7) 4_766 3_866 ?
O9 Sm1 O1 71.23(7) . 4_766 ?
O9 Sm1 O2 143.67(7) . 3_866 ?
O9 Sm1 C1 71.91(7) . 4_766 ?
O9 Sm1 C4 151.58(8) . 3_866 ?
O10 Sm1 O1 73.30(8) . 4_766 ?
O10 Sm1 O2 71.73(8) . 3_866 ?
O10 Sm1 O3 70.47(8) . . ?
O10 Sm1 O7 99.55(8) . 4_766 ?
O10 Sm1 O9 136.04(9) . . ?
O10 Sm1 C1 87.02(9) . 4_766 ?
O10 Sm1 C4 72.38(9) . 3_866 ?
O11 Sm1 O1 148.36(7) 3_866 4_766 ?
O11 Sm1 O2 52.42(6) 3_866 3_866 ?
O11 Sm1 O3 103.68(8) 3_866 . ?
O11 Sm1 O4 82.40(8) 3_866 . ?
O11 Sm1 O7 125.11(7) 3_866 4_766 ?
O11 Sm1 O9 140.25(8) 3_866 . ?
O11 Sm1 O10 77.13(9) 3_866 . ?
O11 Sm1 C1 142.77(7) 3_866 4_766 ?
O11 Sm1 C4 25.99(7) 3_866 3_866 ?
C4 Sm1 C1 116.99(7) 3_866 4_766 ?
C1 O1 Sm1 91.85(15) . 4_365 ?
C4 O2 Sm1 89.94(14) . 3_866 ?
C5 O5 Sm1 149.09(17) . . ?
C1 O7 Sm1 96.71(15) . 4_365 ?
C4 O11 Sm1 96.65(16) . 3_866 ?
C17 N1 C13 125.4(2) . . ?
O1 C1 Sm1 62.10(13) . 4_365 ?
O1 C1 C12 120.0(2) . . ?
O7 C1 Sm1 58.02(13) . 4_365 ?
O7 C1 O1 120.0(2) . . ?
O7 C1 C12 119.9(2) . . ?
C12 C1 Sm1 175.63(18) . 4_365 ?
C16 N2 C10 130.3(2) . . ?
C9 C2 C3 119.6(2) . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 C8 120.4(2) . . ?
C8 C3 C4 120.0(2) . . ?
O2 C4 Sm1 63.63(13) . 3_866 ?
O2 C4 C3 120.8(2) . . ?
O11 C4 Sm1 57.36(13) . 3_866 ?
O11 C4 O2 121.0(2) . . ?
O11 C4 C3 118.2(2) . . ?
C3 C4 Sm1 175.05(19) . 3_866 ?
O5 C5 O6 123.9(2) . . ?
O5 C5 C9 116.7(2) . . ?
O6 C5 C9 119.4(2) . . ?
C10 C6 C12 119.2(2) . . ?
C13 C7 C9 120.2(2) . . ?
C13 C8 C3 119.4(2) . . ?
C2 C9 C5 120.5(2) . . ?
C7 C9 C2 120.0(2) . . ?
C7 C9 C5 119.5(2) . . ?
C6 C10 N2 123.8(2) . . ?
C6 C10 C15 120.7(2) . . ?
C15 C10 N2 115.4(2) . . ?
C14 C11 C18 120.7(2) . . ?
C15 C11 C14 120.0(2) . . ?
C15 C11 C18 119.3(3) . . ?
C6 C12 C1 118.8(2) . . ?
C14 C12 C1 120.9(2) . . ?
C14 C12 C6 120.3(2) . . ?
C7 C13 N1 121.5(2) . . ?
C7 C13 C8 120.3(2) . . ?
C8 C13 N1 118.2(2) . . ?
C12 C14 C11 120.2(2) . . ?
C11 C15 C10 119.6(3) . . ?
O12 C16 N2 127.8(2) . . ?
O12 C16 C17 122.6(2) . . ?
N2 C16 C17 109.6(2) . . ?
N1 C17 C16 113.6(2) . . ?
O13 C17 N1 127.2(2) . . ?
O13 C17 C16 119.2(2) . . ?
O8 C18 C11 124.1(3) . . ?
O8 C18 O14 121.4(4) . . ?
O8 C18 O15 120.7(4) . . ?
O14 C18 C11 111.5(3) . . ?
O15 C18 C11 111.7(3) . . ?
O15 C18 O14 37.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CUST-623
_database_code_depnum_ccdc_archive 'CCDC 2161782'
loop_
_audit_author_name
_audit_author_address
'Sibo Sibo Wang'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-03-24 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Eu N2 O14'
_chemical_formula_sum            'C18 H16 Eu N2 O14'
_chemical_formula_weight         636.29
_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'
Eu Eu -0.1578 3.6682 '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'

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

_cell_length_a                   7.0504(10)
_cell_length_b                   16.530(3)
_cell_length_c                   20.371(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.489(5)
_cell_angle_gamma                90
_cell_volume                     2358.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40864
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3822
_reflns_number_total             4186
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+7.6722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O14(0.5) O15(0.5)
3.a Rotating group:
 O2(H2A,H2B), O4(H4A,H4B), O6(H6A,H6B), O13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C5(H5), C7(H7), C8(H8), C14(H14), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 1.56117(2) 0.46772(2) 0.71070(2) 0.01178(7) Uani 1 1 d . . . . .
O1 O -0.1845(4) 0.08677(19) 0.29118(12) 0.0272(7) Uani 1 1 d . . . . .
O2 O 1.4008(4) 0.34875(18) 0.75709(13) 0.0250(6) Uani 1 1 d . . . . .
H2A H 1.471539 0.304816 0.755163 0.037 Uiso 1 1 d GR . . . .
H2B H 1.294549 0.336996 0.731593 0.037 Uiso 1 1 d GR . . . .
O3 O 1.1034(4) 0.33553(18) 0.65707(13) 0.0272(7) Uani 1 1 d . . . . .
O4 O 1.7064(4) 0.35056(17) 0.66204(14) 0.0244(6) Uani 1 1 d . . . . .
H4A H 1.636245 0.336337 0.625685 0.037 Uiso 1 1 d GR . . . .
H4B H 1.702572 0.308626 0.688025 0.037 Uiso 1 1 d GR . . . .
O5 O -0.4043(4) 0.02061(18) 0.33636(13) 0.0257(7) Uani 1 1 d . . . . .
O6 O 1.2507(4) 0.52282(18) 0.73342(14) 0.0252(6) Uani 1 1 d . . . . .
H6A H 1.248739 0.528156 0.776121 0.038 Uiso 1 1 d GR . . . .
H6B H 1.160701 0.487440 0.721738 0.038 Uiso 1 1 d GR . . . .
O7 O 1.3343(4) 0.41575(18) 0.62992(13) 0.0248(6) Uani 1 1 d . . . . .
O8 O 1.1266(4) 0.48232(17) 0.32616(13) 0.0222(6) Uani 1 1 d . . . . .
O9 O 0.3692(4) 0.2123(2) 0.38255(14) 0.0396(9) Uani 1 1 d . . . . .
O10 O -0.1607(5) 0.0789(2) 0.64336(14) 0.0415(9) Uani 1 1 d . . . . .
O11 O 0.5603(4) 0.2790(2) 0.53837(14) 0.0410(9) Uani 1 1 d . . . . .
O12 O 1.3910(4) 0.4721(2) 0.39372(14) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.6816(4) 0.2946(2) 0.43923(15) 0.0213(7) Uani 1 1 d . . . . .
H1 H 0.658082 0.283551 0.396832 0.026 Uiso 1 1 calc R . . . .
O13 O 1.5949(4) 0.61267(19) 0.73711(17) 0.0379(8) Uani 1 1 d . . . . .
H13A H 1.707386 0.640849 0.752185 0.057 Uiso 1 1 d GR . . . .
H13B H 1.498307 0.652230 0.734452 0.057 Uiso 1 1 d GR . . . .
N2 N 0.2753(5) 0.1931(2) 0.48555(16) 0.0253(8) Uani 1 1 d . . . . .
H2 H 0.315238 0.203580 0.527173 0.030 Uiso 1 1 calc R . . . .
C1 C -0.2521(5) 0.0629(2) 0.34184(17) 0.0161(8) Uani 1 1 d . . . . .
C2 C 1.1020(5) 0.3770(2) 0.54444(17) 0.0148(7) Uani 1 1 d . . . . .
C3 C 1.1855(5) 0.3752(2) 0.61553(17) 0.0159(8) Uani 1 1 d . . . . .
C4 C 1.1114(5) 0.4200(2) 0.43212(18) 0.0168(8) Uani 1 1 d . . . . .
C5 C 0.0137(5) 0.1285(2) 0.41337(18) 0.0201(8) Uani 1 1 d . . . . .
H5 H 0.068183 0.143292 0.374519 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3875(5) 0.2212(2) 0.44228(18) 0.0198(8) Uani 1 1 d . . . . .
C7 C 1.1917(5) 0.4191(2) 0.49782(18) 0.0175(8) Uani 1 1 d . . . . .
H7 H 1.307517 0.447177 0.510618 0.021 Uiso 1 1 calc R . . . .
C8 C 0.9348(5) 0.3346(2) 0.52536(18) 0.0178(8) Uani 1 1 d . . . . .
H8 H 0.877140 0.303417 0.556875 0.021 Uiso 1 1 calc R . . . .
C9 C 0.1042(5) 0.1495(2) 0.47553(19) 0.0197(8) Uani 1 1 d . . . . .
C10 C 1.2138(5) 0.4609(2) 0.38090(19) 0.0208(8) Uani 1 1 d . . . . .
C11 C 0.5552(5) 0.2695(2) 0.47843(19) 0.0197(8) Uani 1 1 d . . . . .
C12 C -0.1567(5) 0.0857(2) 0.40889(18) 0.0193(8) Uani 1 1 d . . . . .
C13 C 0.8519(5) 0.3378(2) 0.46039(18) 0.0164(8) Uani 1 1 d . . . . .
C14 C 0.9394(5) 0.3805(2) 0.41354(18) 0.0185(8) Uani 1 1 d . . . . .
H14 H 0.882319 0.382847 0.369050 0.022 Uiso 1 1 calc R . . . .
C15 C -0.1473(6) 0.0863(3) 0.5272(2) 0.0303(10) Uani 1 1 d . . . . .
C16 C -0.2365(6) 0.0648(3) 0.4653(2) 0.0305(10) Uani 1 1 d . . . . .
H16 H -0.353194 0.035559 0.461766 0.037 Uiso 1 1 calc R . . . .
C17 C 0.0245(6) 0.1278(3) 0.53231(19) 0.0249(9) Uani 1 1 d . . . . .
H17 H 0.087515 0.141500 0.574544 0.030 Uiso 1 1 calc R . . . .
C18 C -0.2318(7) 0.0648(4) 0.5886(2) 0.0400(13) Uani 1 1 d . . . . .
O14 O -0.3640(11) 0.0056(5) 0.5774(4) 0.0325(19) Uani 0.5 1 d . . P . .
O15 O -0.4256(12) 0.0514(6) 0.5760(4) 0.047(2) Uani 0.5 1 d . . P . .


_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 2.460(3) 4_766 ?
Eu1 O2 2.506(3) . ?
Eu1 O4 2.452(3) . ?
Eu1 O5 2.551(3) 4_766 ?
Eu1 O6 2.463(3) . ?
Eu1 O7 2.326(3) . ?
Eu1 O8 2.543(3) 3_866 ?
Eu1 O12 2.406(3) 3_866 ?
Eu1 O13 2.461(3) . ?
Eu1 C1 2.886(4) 4_766 ?
Eu1 C10 2.839(4) 3_866 ?
O1 C1 1.249(4) . ?
O3 C3 1.262(5) . ?
O5 C1 1.275(5) . ?
O7 C3 1.252(4) . ?
O8 C10 1.262(5) . ?
O9 C6 1.218(5) . ?
O10 C18 1.192(5) . ?
O11 C11 1.228(5) . ?
O12 C10 1.261(5) . ?
N1 C11 1.329(5) . ?
N1 C13 1.422(5) . ?
N2 C6 1.333(5) . ?
N2 C9 1.400(5) . ?
C1 C12 1.501(5) . ?
C2 C3 1.501(5) . ?
C2 C7 1.386(5) . ?
C2 C8 1.389(5) . ?
C4 C7 1.393(5) . ?
C4 C10 1.496(5) . ?
C4 C14 1.391(5) . ?
C5 C9 1.396(5) . ?
C5 C12 1.388(5) . ?
C6 C11 1.543(5) . ?
C8 C13 1.386(5) . ?
C9 C17 1.389(5) . ?
C12 C16 1.378(5) . ?
C13 C14 1.387(5) . ?
C15 C16 1.392(6) . ?
C15 C17 1.386(5) . ?
C15 C18 1.489(6) . ?
C18 O14 1.353(9) . ?
C18 O15 1.379(9) . ?
O14 O15 0.872(10) . ?

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 O2 77.73(10) 4_766 . ?
O1 Eu1 O5 51.63(8) 4_766 4_766 ?
O1 Eu1 O6 127.36(9) 4_766 . ?
O1 Eu1 O8 74.06(9) 4_766 3_866 ?
O1 Eu1 O13 99.54(11) 4_766 . ?
O1 Eu1 C1 25.45(9) 4_766 4_766 ?
O1 Eu1 C10 99.84(11) 4_766 3_866 ?
O2 Eu1 O5 71.16(10) . 4_766 ?
O2 Eu1 O8 143.98(9) . 3_866 ?
O2 Eu1 C1 72.03(10) . 4_766 ?
O2 Eu1 C10 152.07(11) . 3_866 ?
O4 Eu1 O1 70.97(9) . 4_766 ?
O4 Eu1 O2 76.08(10) . . ?
O4 Eu1 O5 117.94(9) . 4_766 ?
O4 Eu1 O6 142.08(9) . . ?
O4 Eu1 O8 73.86(9) . 3_866 ?
O4 Eu1 O13 145.38(10) . . ?
O4 Eu1 C1 93.90(10) . 4_766 ?
O4 Eu1 C10 76.86(11) . 3_866 ?
O5 Eu1 C1 26.20(9) 4_766 4_766 ?
O5 Eu1 C10 129.12(11) 4_766 3_866 ?
O6 Eu1 O2 76.75(10) . . ?
O6 Eu1 O5 76.68(9) . 4_766 ?
O6 Eu1 O8 138.85(10) . 3_866 ?
O6 Eu1 C1 102.30(10) . 4_766 ?
O6 Eu1 C10 122.98(11) . 3_866 ?
O7 Eu1 O1 136.68(11) . 4_766 ?
O7 Eu1 O2 70.94(9) . . ?
O7 Eu1 O4 72.98(10) . . ?
O7 Eu1 O5 135.88(10) . 4_766 ?
O7 Eu1 O6 73.43(10) . . ?
O7 Eu1 O8 117.39(9) . 3_866 ?
O7 Eu1 O12 71.40(9) . 3_866 ?
O7 Eu1 O13 123.78(11) . . ?
O7 Eu1 C1 142.69(10) . 4_766 ?
O7 Eu1 C10 94.54(10) . 3_866 ?
O8 Eu1 O5 106.50(9) 3_866 4_766 ?
O8 Eu1 C1 90.61(9) 3_866 4_766 ?
O8 Eu1 C10 26.39(10) 3_866 3_866 ?
O12 Eu1 O1 125.17(10) 3_866 4_766 ?
O12 Eu1 O2 140.53(10) 3_866 . ?
O12 Eu1 O4 82.09(11) 3_866 . ?
O12 Eu1 O5 148.07(11) 3_866 4_766 ?
O12 Eu1 O6 103.28(10) 3_866 . ?
O12 Eu1 O8 52.57(9) 3_866 3_866 ?
O12 Eu1 O13 76.77(12) 3_866 . ?
O12 Eu1 C1 142.73(10) 3_866 4_766 ?
O12 Eu1 C10 26.18(10) 3_866 3_866 ?
O13 Eu1 O2 135.89(11) . . ?
O13 Eu1 O5 73.21(11) . 4_766 ?
O13 Eu1 O6 70.41(10) . . ?
O13 Eu1 O8 71.52(10) . 3_866 ?
O13 Eu1 C1 86.89(11) . 4_766 ?
O13 Eu1 C10 72.04(12) . 3_866 ?
C10 Eu1 C1 116.80(11) 3_866 4_766 ?
C1 O1 Eu1 96.7(2) . 4_365 ?
C1 O5 Eu1 91.7(2) . 4_365 ?
C3 O7 Eu1 148.7(2) . . ?
C10 O8 Eu1 90.0(2) . 3_866 ?
C10 O12 Eu1 96.4(2) . 3_866 ?
C11 N1 C13 125.2(3) . . ?
C6 N2 C9 130.5(3) . . ?
O1 C1 Eu1 57.81(18) . 4_365 ?
O1 C1 O5 119.8(3) . . ?
O1 C1 C12 120.0(3) . . ?
O5 C1 Eu1 62.05(19) . 4_365 ?
O5 C1 C12 120.2(3) . . ?
C12 C1 Eu1 175.6(3) . 4_365 ?
C7 C2 C3 120.8(3) . . ?
C7 C2 C8 120.0(3) . . ?
C8 C2 C3 119.2(3) . . ?
O3 C3 C2 119.9(3) . . ?
O7 C3 O3 123.9(3) . . ?
O7 C3 C2 116.3(3) . . ?
C7 C4 C10 120.0(3) . . ?
C14 C4 C7 120.2(3) . . ?
C14 C4 C10 119.8(3) . . ?
C12 C5 C9 119.3(3) . . ?
O9 C6 N2 127.9(4) . . ?
O9 C6 C11 121.9(3) . . ?
N2 C6 C11 110.2(3) . . ?
C2 C7 C4 119.8(3) . . ?
C13 C8 C2 120.1(3) . . ?
C5 C9 N2 123.9(3) . . ?
C17 C9 N2 115.7(3) . . ?
C17 C9 C5 120.3(3) . . ?
O8 C10 Eu1 63.59(19) . 3_866 ?
O8 C10 C4 121.2(3) . . ?
O12 C10 Eu1 57.37(19) . 3_866 ?
O12 C10 O8 121.0(3) . . ?
O12 C10 C4 117.8(3) . . ?
C4 C10 Eu1 174.9(3) . 3_866 ?
O11 C11 N1 127.7(3) . . ?
O11 C11 C6 118.4(3) . . ?
N1 C11 C6 113.9(3) . . ?
C5 C12 C1 118.9(3) . . ?
C16 C12 C1 120.8(3) . . ?
C16 C12 C5 120.3(3) . . ?
C8 C13 N1 121.4(3) . . ?
C8 C13 C14 120.3(3) . . ?
C14 C13 N1 118.3(3) . . ?
C13 C14 C4 119.6(3) . . ?
C16 C15 C18 121.2(4) . . ?
C17 C15 C16 119.7(4) . . ?
C17 C15 C18 119.0(4) . . ?
C12 C16 C15 120.4(4) . . ?
C15 C17 C9 119.9(4) . . ?
O10 C18 C15 124.9(4) . . ?
O10 C18 O14 120.6(5) . . ?
O10 C18 O15 120.6(5) . . ?
O14 C18 C15 111.3(5) . . ?
O14 C18 O15 37.2(4) . . ?
O15 C18 C15 111.3(5) . . ?
O15 O14 C18 73.0(9) . . ?
O14 O15 C18 69.8(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
