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

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

data_ww
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m3l
_database_code_depnum_ccdc_archive 'CCDC 1439209'
loop_
_audit_author_name
_audit_author_address
Sm-MOF
;Capital Normal University
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 N4 O7 Sm, H2 O'
_chemical_formula_sum            'C25 H18 N4 O8 Sm'
_chemical_formula_weight         652.78
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5366(4)
_cell_length_b                   10.7815(4)
_cell_length_c                   12.2029(5)
_cell_angle_alpha                97.2580(10)
_cell_angle_beta                 98.1960(10)
_cell_angle_gamma                117.9320(10)
_cell_volume                     1182.32(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.239
_cell_measurement_theta_min      3.136
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0761 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.186
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23170
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4152
_reflns_number_total             4837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.488
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0350P)²+0.7950P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0752
_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.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O5(H5A)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C20(H20), C21(H21), C17(H17), C3(H3), C2(H2), C24(H24),
 C25(H25), C13(H13), C16(H16), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.83475(2) 0.41544(2) 0.33770(2) 0.02041(8) Uani 1 1 d . . . . .
O3 O 0.0774(3) -0.3916(3) 0.3712(3) 0.0341(7) Uani 1 1 d . . . . .
O1 O 0.6603(3) 0.2019(3) 0.2052(2) 0.0299(7) Uani 1 1 d . . . . .
O4 O 0.2686(3) -0.2999(3) 0.5171(3) 0.0327(7) Uani 1 1 d . . . . .
O6 O 0.8628(3) 0.6144(3) 0.4666(3) 0.0359(7) Uani 1 1 d . . . . .
O7 O 1.0522(4) 0.7263(3) 0.6168(3) 0.0384(8) Uani 1 1 d . . . . .
O5 O 0.9526(4) 0.3922(4) 0.1770(3) 0.0346(8) Uani 1 1 d . . . . .
H5A H 1.0455 0.4521 0.1964 0.052 Uiso 1 1 d GR . . . .
O2 O 0.4472(3) 0.1252(4) 0.0834(3) 0.0463(9) Uani 1 1 d . . . . .
N1 N 0.7667(4) 0.5506(4) 0.1972(3) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.5761(4) 0.4044(4) 0.3228(3) 0.0291(8) Uani 1 1 d . . . . .
N4 N 0.4058(4) 0.6973(4) 0.0540(3) 0.0293(8) Uani 1 1 d . . . . .
H4 H 0.4426 0.7522 0.0084 0.035 Uiso 1 1 calc R . . . .
C19 C 0.2071(4) -0.3002(4) 0.4224(4) 0.0235(9) Uani 1 1 d . . . . .
C22 C 0.9645(5) 0.7255(5) 0.5353(4) 0.0291(10) Uani 1 1 d . . . . .
N3 N 0.2456(4) 0.5699(4) 0.1525(3) 0.0304(8) Uani 1 1 d . . . . .
C6 C 0.5370(4) 0.4778(4) 0.2555(3) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.6398(4) 0.5576(4) 0.1893(3) 0.0212(9) Uani 1 1 d . . . . .
C4 C 0.6086(4) 0.6397(4) 0.1200(3) 0.0228(9) Uani 1 1 d . . . . .
C1 C 0.8607(5) 0.6242(5) 0.1371(4) 0.0305(10) Uani 1 1 d . . . . .
H1 H 0.9467 0.6188 0.1414 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2921(4) -0.1825(4) 0.3647(3) 0.0236(9) Uani 1 1 d . . . . .
C23 C 0.9829(4) 0.8690(4) 0.5187(4) 0.0240(9) Uani 1 1 d . . . . .
C15 C 0.4420(4) 0.0194(4) 0.2424(4) 0.0260(9) Uani 1 1 d . . . . .
C20 C 0.4424(5) -0.1272(4) 0.3742(4) 0.0294(10) Uani 1 1 d . . . . .
H20 H 0.4934 -0.1584 0.4214 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5200(5) 0.1233(4) 0.1719(4) 0.0288(10) Uani 1 1 d . . . . .
C9 C 0.4695(4) 0.6350(4) 0.1163(3) 0.0238(9) Uani 1 1 d . . . . .
C21 C 0.5166(4) -0.0263(4) 0.3143(4) 0.0281(10) Uani 1 1 d . . . . .
H21 H 0.6178 0.0112 0.3223 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4031(4) 0.4791(4) 0.2504(4) 0.0264(9) Uani 1 1 d . . . . .
C8 C 0.3714(4) 0.5584(4) 0.1770(3) 0.0239(9) Uani 1 1 d . . . . .
C17 C 0.2181(5) -0.1306(5) 0.2973(4) 0.0323(10) Uani 1 1 d . . . . .
H17 H 0.1185 -0.1630 0.2935 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7120(5) 0.7160(5) 0.0596(4) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.6949 0.7717 0.0136 0.038 Uiso 1 1 calc R . . . .
C2 C 0.8385(5) 0.7078(5) 0.0688(4) 0.0341(11) Uani 1 1 d . . . . .
H2 H 0.9088 0.7582 0.0294 0.041 Uiso 1 1 calc R . . . .
C24 C 1.0829(5) 0.9941(5) 0.5957(4) 0.0325(10) Uani 1 1 d . . . . .
H24 H 1.1397 0.9914 0.6601 0.039 Uiso 1 1 calc R . . . .
C25 C 1.0996(5) 1.1253(4) 0.5776(4) 0.0329(10) Uani 1 1 d . . . . .
H25 H 1.1667 1.2097 0.6307 0.039 Uiso 1 1 calc R . . . .
O8 O 0.1832(6) -0.0988(5) -0.0673(5) 0.0954(17) Uani 1 1 d . . . . .
H8A H 0.2111 -0.0771 -0.1276 0.143 Uiso 1 1 d G . . . .
H8B H 0.2528 -0.0333 -0.0139 0.143 Uiso 1 1 d G . . . .
C13 C 0.4841(5) 0.3333(5) 0.3839(4) 0.0397(12) Uani 1 1 d . . . . .
H13 H 0.5095 0.2815 0.4291 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2929(5) -0.0312(5) 0.2364(4) 0.0333(11) Uani 1 1 d . . . . .
H16 H 0.2429 0.0023 0.1907 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2729(5) 0.6542(5) 0.0796(4) 0.0324(10) Uani 1 1 d . . . . .
H10 H 0.2067 0.6816 0.0484 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3110(5) 0.4038(5) 0.3174(4) 0.0423(13) Uani 1 1 d . . . . .
H11 H 0.2223 0.4031 0.3163 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3510(6) 0.3313(6) 0.3845(5) 0.0505(15) Uani 1 1 d . . . . .
H12 H 0.2907 0.2810 0.4302 0.061 Uiso 1 1 calc R . . . .
H5B H 0.929(5) 0.325(5) 0.144(4) 0.021(15) 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 O3 2.353(3) 1_665 ?
Sm1 O1 2.354(3) . ?
Sm1 O4 2.391(3) 2_656 ?
Sm1 O6 2.363(3) . ?
Sm1 O7 2.407(3) 2_766 ?
Sm1 O5 2.512(3) . ?
Sm1 N1 2.615(3) . ?
Sm1 N2 2.651(3) . ?
O3 Sm1 2.353(3) 1_445 ?
O3 C19 1.252(5) . ?
O1 C14 1.280(5) . ?
O4 Sm1 2.391(3) 2_656 ?
O4 C19 1.241(5) . ?
O6 C22 1.255(5) . ?
O7 Sm1 2.407(3) 2_766 ?
O7 C22 1.253(5) . ?
O5 H5A 0.8574 . ?
O5 H5B 0.69(4) . ?
O2 C14 1.241(5) . ?
N1 C5 1.365(5) . ?
N1 C1 1.329(5) . ?
N2 C6 1.357(5) . ?
N2 C13 1.318(5) . ?
N4 H4 0.8600 . ?
N4 C9 1.373(5) . ?
N4 C10 1.350(6) . ?
C19 C18 1.500(5) . ?
C22 C23 1.511(5) . ?
N3 C8 1.383(5) . ?
N3 C10 1.317(5) . ?
C6 C5 1.455(5) . ?
C6 C7 1.410(6) . ?
C5 C4 1.410(5) . ?
C4 C9 1.438(6) . ?
C4 C3 1.397(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(6) . ?
C18 C20 1.386(6) . ?
C18 C17 1.392(6) . ?
C23 C24 1.371(6) . ?
C23 C25 1.385(6) 2_776 ?
C15 C14 1.501(6) . ?
C15 C21 1.381(6) . ?
C15 C16 1.387(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(6) . ?
C9 C8 1.368(6) . ?
C21 H21 0.9300 . ?
C7 C8 1.421(6) . ?
C7 C11 1.388(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.367(6) . ?
C2 H2 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C23 1.385(6) 2_776 ?
C25 H25 0.9300 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8504 . ?
C13 H13 0.9300 . ?
C13 C12 1.394(6) . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.352(6) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O1 141.93(10) 1_665 . ?
O3 Sm1 O4 123.24(11) 1_665 2_656 ?
O3 Sm1 O6 70.14(10) 1_665 . ?
O3 Sm1 O7 85.71(11) 1_665 2_766 ?
O3 Sm1 O5 69.05(11) 1_665 . ?
O3 Sm1 N1 85.40(10) 1_665 . ?
O3 Sm1 N2 132.49(10) 1_665 . ?
O1 Sm1 O4 87.63(10) . 2_656 ?
O1 Sm1 O6 143.72(11) . . ?
O1 Sm1 O7 83.19(11) . 2_766 ?
O1 Sm1 O5 72.89(11) . . ?
O1 Sm1 N1 86.28(10) . . ?
O1 Sm1 N2 73.41(11) . . ?
O4 Sm1 O7 72.61(11) 2_656 2_766 ?
O4 Sm1 O5 142.89(11) 2_656 . ?
O4 Sm1 N1 135.10(10) 2_656 . ?
O4 Sm1 N2 73.49(10) 2_656 . ?
O6 Sm1 O4 79.85(10) . 2_656 ?
O6 Sm1 O7 123.96(12) . 2_766 ?
O6 Sm1 O5 133.43(11) . . ?
O6 Sm1 N1 79.31(11) . . ?
O6 Sm1 N2 70.40(11) . . ?
O7 Sm1 O5 73.92(11) 2_766 . ?
O7 Sm1 N1 149.89(11) 2_766 . ?
O7 Sm1 N2 139.22(10) 2_766 . ?
O5 Sm1 N1 76.03(11) . . ?
O5 Sm1 N2 127.05(11) . . ?
N1 Sm1 N2 62.15(10) . . ?
C19 O3 Sm1 159.8(3) . 1_445 ?
C14 O1 Sm1 138.7(3) . . ?
C19 O4 Sm1 130.2(3) . 2_656 ?
C22 O6 Sm1 138.5(3) . . ?
C22 O7 Sm1 138.1(3) . 2_766 ?
Sm1 O5 H5A 109.8 . . ?
Sm1 O5 H5B 119(4) . . ?
H5A O5 H5B 118.5 . . ?
C5 N1 Sm1 121.6(2) . . ?
C1 N1 Sm1 120.6(3) . . ?
C1 N1 C5 117.7(3) . . ?
C6 N2 Sm1 120.8(2) . . ?
C13 N2 Sm1 121.4(3) . . ?
C13 N2 C6 117.7(3) . . ?
C9 N4 H4 127.3 . . ?
C10 N4 H4 127.3 . . ?
C10 N4 C9 105.4(3) . . ?
O3 C19 C18 117.0(4) . . ?
O4 C19 O3 124.6(4) . . ?
O4 C19 C18 118.3(4) . . ?
O6 C22 C23 117.6(4) . . ?
O7 C22 O6 124.9(4) . . ?
O7 C22 C23 117.5(4) . . ?
C10 N3 C8 103.9(3) . . ?
N2 C6 C5 117.5(3) . . ?
N2 C6 C7 121.8(4) . . ?
C7 C6 C5 120.7(3) . . ?
N1 C5 C6 117.8(3) . . ?
N1 C5 C4 121.5(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C4 C9 116.2(3) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 C9 125.3(4) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 124.0(4) . . ?
C2 C1 H1 118.0 . . ?
C20 C18 C19 121.3(4) . . ?
C20 C18 C17 119.2(4) . . ?
C17 C18 C19 119.4(3) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 C25 119.4(4) . 2_776 ?
C25 C23 C22 119.5(4) 2_776 . ?
C21 C15 C14 121.0(4) . . ?
C21 C15 C16 119.1(4) . . ?
C16 C15 C14 119.9(4) . . ?
C18 C20 H20 119.8 . . ?
C21 C20 C18 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
O1 C14 C15 117.3(4) . . ?
O2 C14 O1 123.6(4) . . ?
O2 C14 C15 119.0(4) . . ?
N4 C9 C4 129.9(4) . . ?
C8 C9 N4 106.8(3) . . ?
C8 C9 C4 123.3(4) . . ?
C15 C21 H21 119.8 . . ?
C20 C21 C15 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C6 C7 C8 117.7(4) . . ?
C11 C7 C6 118.2(4) . . ?
C11 C7 C8 124.1(4) . . ?
N3 C8 C7 128.8(4) . . ?
C9 C8 N3 109.9(3) . . ?
C9 C8 C7 121.3(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C25 C24 120.5(4) 2_776 . ?
C23 C25 H25 119.7 2_776 . ?
C24 C25 H25 119.7 . . ?
H8A O8 H8B 104.4 . . ?
N2 C13 H13 118.1 . . ?
N2 C13 C12 123.7(4) . . ?
C12 C13 H13 118.1 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
N4 C10 H10 123.0 . . ?
N3 C10 N4 114.0(4) . . ?
N3 C10 H10 123.0 . . ?
C7 C11 H11 120.2 . . ?
C12 C11 C7 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12 120.5 . . ?

_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_a
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m6p
_database_code_depnum_ccdc_archive 'CCDC 1439212'
loop_
_audit_author_name
_audit_author_address
Dy-MOF
;Capital Normal University
China
;
_audit_update_record             
;
2020-08-25 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2015-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H32 Dy2 N8 O14, 2.5(H2 O)'
_chemical_formula_sum            'C50 H37 Dy2 N8 O16.50'
_chemical_formula_weight         1338.88
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4665(4)
_cell_length_b                   10.6920(4)
_cell_length_c                   12.2202(5)
_cell_angle_alpha                96.9740(10)
_cell_angle_beta                 98.5720(10)
_cell_angle_gamma                117.6040(10)
_cell_volume                     1169.68(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      3.455
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0884 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             657
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21025
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3775
_reflns_number_total             4118
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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
 H8A-O4
 2.55 with sigma of 0.02
 H2_$1-H9B_$2
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25)
4.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
4.b Rotating group:
 O7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C24(H24), C16(H16), C19(H19), C2(H2), C1(H1), C25(H25), C18(H18),
 C9(H9), C12(H12), C8(H8), C17(H17), C3(H3), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Dy1 Dy 0.66549(2) 0.084597(19) 0.661568(16) 0.01777(10) Uani 1 d . . .
O8 O 0.6903(6) 0.4049(6) 0.9329(5) 0.0925(19) Uani 1 d . . .
H8A H 0.7121 0.4307 0.8703 0.139 Uiso 1 d . . DR
H8B H 0.7604 0.4674 0.9904 0.139 Uiso 1 d . . R
O5 O 0.5483(4) 0.2199(4) 0.6145(3) 0.0339(8) Uani 1 d . . .
O4 O 0.8365(3) 0.2960(3) 0.7894(3) 0.0266(7) Uani 1 d . . D
O7 O 0.5517(4) 0.1109(4) 0.8207(3) 0.0301(8) Uani 1 d . . .
H7A H 0.4530 0.0647 0.7974 0.045 Uiso 1 d . . GR
H7B H 0.5825 0.2042 0.8476 0.045 Uiso 1 d . . GR
N3 N 1.2574(4) -0.0682(4) 0.8473(3) 0.0262(9) Uani 1 d . . .
O6 O 0.3608(4) 0.1123(3) 0.4634(3) 0.0315(8) Uani 1 d . . .
O1 O 0.7624(4) 0.1962(4) 0.5174(3) 0.0282(8) Uani 1 d . . .
N4 N 1.0983(5) -0.1952(4) 0.9462(3) 0.0289(9) Uani 1 d . . .
H4 H 1.0619 -0.2505 0.9938 0.035 Uiso 1 calc . . R
O2 O 0.5730(4) 0.1061(4) 0.3684(3) 0.0297(8) Uani 1 d . . .
O3 O 0.9524(4) 0.6281(4) 0.0866(3) 0.0410(10) Uani 1 d . . .
C24 C 0.3999(5) 0.3751(5) 0.4201(4) 0.0278(11) Uani 1 d . . .
H24 H 0.3309 0.2896 0.3652 0.033 Uiso 1 calc . . R
C16 C 0.9400(6) 0.3695(6) 0.3762(4) 0.0299(11) Uani 1 d . . .
H16 H 0.9912 0.3356 0.4244 0.036 Uiso 1 calc . . R
C19 C 0.7936(5) 0.4708(5) 0.2377(4) 0.0296(11) Uani 1 d . . .
H19 H 0.7435 0.5070 0.1911 0.036 Uiso 1 calc . . R
N1 N 0.7331(4) -0.0480(4) 0.8008(3) 0.0231(9) Uani 1 d . . .
C2 C 0.6618(6) -0.2055(6) 0.9301(5) 0.0345(13) Uani 1 d . . .
H2 H 0.5904 -0.2570 0.9706 0.041 Uiso 1 calc . . DR
C23 C 0.4802(5) 0.3664(5) 0.5170(4) 0.0227(10) Uani 1 d . . .
C22 C 0.4631(5) 0.2221(5) 0.5331(4) 0.0238(11) Uani 1 d . . .
C1 C 0.6374(5) -0.1219(5) 0.8606(4) 0.0250(10) Uani 1 d . . .
H1 H 0.5485 -0.1167 0.8553 0.030 Uiso 1 calc . . R
C25 C 0.4203(6) 0.5090(5) 0.4032(4) 0.0290(11) Uani 1 d . . .
H25 H 0.3655 0.5146 0.3365 0.035 Uiso 1 calc . . R
C18 C 0.7174(5) 0.3700(5) 0.2968(4) 0.0292(11) Uani 1 d . . .
H18 H 0.6148 0.3368 0.2908 0.035 Uiso 1 calc . . R
C15 C 0.7895(5) 0.3157(5) 0.3656(4) 0.0207(10) Uani 1 d . . .
C9 C 1.1899(6) 0.0970(6) 0.6804(5) 0.0393(14) Uani 1 d . . .
H9 H 1.2809 0.0971 0.6815 0.047 Uiso 1 calc . . R
N2 N 0.9224(4) 0.0977(4) 0.6751(3) 0.0252(9) Uani 1 d . . .
C12 C 1.2317(6) -0.1527(6) 0.9202(4) 0.0309(12) Uani 1 d . . .
H12 H 1.3001 -0.1813 0.9517 0.037 Uiso 1 calc . . R
C8 C 1.1468(6) 0.1697(7) 0.6125(5) 0.0450(16) Uani 1 d . . .
H8 H 1.2076 0.2210 0.5652 0.054 Uiso 1 calc . . R
C11 C 1.1304(5) -0.0562(5) 0.8229(4) 0.0253(10) Uani 1 d . . .
C10 C 1.0972(5) 0.0229(5) 0.7480(4) 0.0251(10) Uani 1 d . . .
C17 C 1.0172(5) 0.4727(5) 0.3172(4) 0.0274(11) Uani 1 d . . .
H17 H 1.1210 0.5103 0.3263 0.033 Uiso 1 calc . . R
C20 C 0.9440(5) 0.5203(5) 0.2458(4) 0.0241(10) Uani 1 d . . .
C13 C 1.0313(5) -0.1341(5) 0.8828(4) 0.0235(10) Uani 1 d . . .
C3 C 0.7894(5) -0.2135(5) 0.9399(4) 0.0278(11) Uani 1 d . . .
H3 H 0.8079 -0.2700 0.9876 0.033 Uiso 1 calc . . R
C4 C 0.8921(5) -0.1377(5) 0.8792(4) 0.0223(10) Uani 1 d . . .
C6 C 0.9622(5) 0.0242(5) 0.7432(4) 0.0224(10) Uani 1 d . . .
C21 C 1.0239(5) 0.6248(5) 0.1755(4) 0.0249(10) Uani 1 d . . .
C7 C 1.0140(6) 0.1680(6) 0.6132(4) 0.0339(12) Uani 1 d . . .
H7 H 0.9870 0.2206 0.5662 0.041 Uiso 1 calc . . R
C14 C 0.7023(5) 0.1975(5) 0.4218(4) 0.0210(10) Uani 1 d . . .
C5 C 0.8603(5) -0.0561(5) 0.8086(4) 0.0209(10) Uani 1 d . . .
O9 O 0.451(2) 0.429(2) 0.885(2) 0.084(7) Uani 0.25 d . . .
H9A H 0.4579 0.3721 0.8321 0.126 Uiso 0.25 d . . R
H9B H 0.5046 0.4374 0.9496 0.126 Uiso 0.25 d . . DR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.359(3) . ?
Dy1 O4 2.305(3) . ?
Dy1 O7 2.480(3) . ?
Dy1 O6 2.323(3) 2_656 ?
Dy1 O1 2.341(3) . ?
Dy1 O2 2.314(3) 2_656 ?
Dy1 N1 2.562(4) . ?
Dy1 N2 2.606(4) . ?
O5 C22 1.243(6) . ?
O4 C21 1.270(6) 2_766 ?
N3 C12 1.313(6) . ?
N3 C11 1.387(6) . ?
O6 Dy1 2.323(3) 2_656 ?
O6 C22 1.253(6) . ?
O1 C14 1.246(5) . ?
N4 C12 1.355(7) . ?
N4 C13 1.380(6) . ?
O2 Dy1 2.314(3) 2_656 ?
O2 C14 1.253(5) . ?
O3 C21 1.238(6) . ?
C24 C23 1.386(7) . ?
C24 C25 1.392(6) . ?
C16 C15 1.382(7) . ?
C16 C17 1.390(7) . ?
C19 C18 1.372(7) . ?
C19 C20 1.391(7) . ?
N1 C1 1.337(6) . ?
N1 C5 1.364(6) . ?
C2 C1 1.384(7) . ?
C2 C3 1.366(7) . ?
C23 C22 1.509(6) . ?
C23 C25 1.380(7) 2_666 ?
C25 C23 1.380(7) 2_666 ?
C18 C15 1.396(6) . ?
C15 C14 1.494(6) . ?
C9 C8 1.366(7) . ?
C9 C10 1.392(7) . ?
N2 C6 1.358(6) . ?
N2 C7 1.320(6) . ?
C8 C7 1.383(7) . ?
C11 C10 1.428(6) . ?
C11 C13 1.371(7) . ?
C10 C6 1.412(7) . ?
C17 C20 1.370(7) . ?
C20 C21 1.506(7) . ?
C13 C4 1.433(6) . ?
C3 C4 1.392(7) . ?
C4 C5 1.408(6) . ?
C6 C5 1.444(7) . ?
C21 O4 1.270(6) 2_766 ?

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 Dy1 O7 73.73(12) . . ?
O5 Dy1 N1 149.46(13) . . ?
O5 Dy1 N2 139.47(12) . . ?
O4 Dy1 O5 83.85(12) . . ?
O4 Dy1 O7 72.41(11) . . ?
O4 Dy1 O6 143.64(12) . 2_656 ?
O4 Dy1 O1 87.88(11) . . ?
O4 Dy1 O2 141.58(11) . 2_656 ?
O4 Dy1 N1 86.73(12) . . ?
O4 Dy1 N2 73.41(12) . . ?
O7 Dy1 N1 75.74(12) . . ?
O7 Dy1 N2 127.16(11) . . ?
O6 Dy1 O5 123.46(13) 2_656 . ?
O6 Dy1 O7 134.02(12) 2_656 . ?
O6 Dy1 O1 79.70(12) 2_656 . ?
O6 Dy1 N1 79.31(12) 2_656 . ?
O6 Dy1 N2 70.32(12) 2_656 . ?
O1 Dy1 O5 72.59(12) . . ?
O1 Dy1 O7 142.45(12) . . ?
O1 Dy1 N1 136.06(12) . . ?
O1 Dy1 N2 73.45(12) . . ?
O2 Dy1 O5 84.98(12) 2_656 . ?
O2 Dy1 O7 69.17(12) 2_656 . ?
O2 Dy1 O6 70.56(12) 2_656 2_656 ?
O2 Dy1 O1 123.19(11) 2_656 . ?
O2 Dy1 N1 84.56(12) 2_656 . ?
O2 Dy1 N2 132.86(12) 2_656 . ?
N1 Dy1 N2 63.23(12) . . ?
C22 O5 Dy1 139.5(3) . . ?
C21 O4 Dy1 139.7(3) 2_766 . ?
C12 N3 C11 104.2(4) . . ?
C22 O6 Dy1 137.9(3) . 2_656 ?
C14 O1 Dy1 132.3(3) . . ?
C12 N4 C13 106.0(4) . . ?
C14 O2 Dy1 157.6(3) . 2_656 ?
C23 C24 C25 120.0(4) . . ?
C15 C16 C17 120.7(4) . . ?
C18 C19 C20 120.3(5) . . ?
C1 N1 Dy1 120.2(3) . . ?
C1 N1 C5 118.2(4) . . ?
C5 N1 Dy1 121.4(3) . . ?
C3 C2 C1 119.5(5) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C23 C24 119.6(4) 2_666 . ?
C25 C23 C22 120.3(4) 2_666 . ?
O5 C22 O6 124.8(4) . . ?
O5 C22 C23 118.5(5) . . ?
O6 C22 C23 116.8(4) . . ?
N1 C1 C2 123.0(4) . . ?
C23 C25 C24 120.4(4) 2_666 . ?
C19 C18 C15 120.5(5) . . ?
C16 C15 C18 118.7(4) . . ?
C16 C15 C14 121.6(4) . . ?
C18 C15 C14 119.7(4) . . ?
C8 C9 C10 118.3(5) . . ?
C6 N2 Dy1 119.8(3) . . ?
C7 N2 Dy1 122.2(3) . . ?
C7 N2 C6 117.9(4) . . ?
N3 C12 N4 113.5(4) . . ?
C9 C8 C7 119.5(5) . . ?
N3 C11 C10 128.5(4) . . ?
C13 C11 N3 110.3(4) . . ?
C13 C11 C10 121.2(4) . . ?
C9 C10 C11 123.6(4) . . ?
C9 C10 C6 119.1(4) . . ?
C6 C10 C11 117.3(4) . . ?
C20 C17 C16 120.2(5) . . ?
C19 C20 C21 119.6(4) . . ?
C17 C20 C19 119.6(4) . . ?
C17 C20 C21 120.9(4) . . ?
N4 C13 C4 130.6(4) . . ?
C11 C13 N4 105.9(4) . . ?
C11 C13 C4 123.4(4) . . ?
C2 C3 C4 119.2(4) . . ?
C3 C4 C13 125.2(4) . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 C13 115.9(4) . . ?
N2 C6 C10 121.2(4) . . ?
N2 C6 C5 117.9(4) . . ?
C10 C6 C5 120.8(4) . . ?
O4 C21 C20 117.4(4) 2_766 . ?
O3 C21 O4 123.4(4) . 2_766 ?
O3 C21 C20 119.3(4) . . ?
N2 C7 C8 124.0(5) . . ?
O1 C14 O2 124.8(4) . . ?
O1 C14 C15 118.3(4) . . ?
O2 C14 C15 116.9(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 117.4(4) . . ?
C4 C5 C6 121.3(4) . . ?

_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_ww_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m5n
_database_code_depnum_ccdc_archive 'CCDC 1439211'
loop_
_audit_author_name
_audit_author_address
Tb-MOF
;Capital Normal University
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 N4 O7 Tb, H2 O'
_chemical_formula_sum            'C25 H18 N4 O8 Tb'
_chemical_formula_weight         661.35
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4833(4)
_cell_length_b                   10.7120(4)
_cell_length_c                   12.2096(5)
_cell_angle_alpha                97.0820(10)
_cell_angle_beta                 98.4650(10)
_cell_angle_gamma                117.6630(10)
_cell_volume                     1172.06(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.145
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23032
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4431
_reflns_number_total             4795
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0310P)²+1.3610P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0660
_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.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O7(H7A)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C19(H19), C1(H1), C17(H17), C20(H20), C25(H25), C2(H2), C24(H24),
 C13(H13), C16(H16), C3(H3), C8(H8), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.83458(2) 0.41541(2) 0.33828(2) 0.01731(7) Uani 1 1 d . . . . .
O4 O 0.0740(3) -0.3933(3) 0.3685(2) 0.0287(5) Uani 1 1 d . . . . .
O5 O 0.8606(3) 0.6124(3) 0.4634(2) 0.0310(6) Uani 1 1 d . . . . .
O1 O 0.6632(3) 0.2035(2) 0.2098(2) 0.0260(5) Uani 1 1 d . . . . .
O3 O 0.2636(3) -0.3026(3) 0.5177(2) 0.0277(5) Uani 1 1 d . . . . .
O6 O 1.0493(3) 0.7212(3) 0.6147(2) 0.0329(6) Uani 1 1 d . . . . .
O7 O 0.9497(3) 0.3907(3) 0.1794(2) 0.0302(6) Uani 1 1 d . . . . .
H7A H 1.0399 0.4595 0.1940 0.045 Uiso 1 1 d GR . . . .
O2 O 0.4512(3) 0.1273(3) 0.0858(2) 0.0415(7) Uani 1 1 d . . . . .
N1 N 0.7671(3) 0.5490(3) 0.1990(2) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.5779(3) 0.4030(3) 0.3243(2) 0.0244(6) Uani 1 1 d . . . . .
C21 C 0.2027(4) -0.3022(3) 0.4213(3) 0.0203(7) Uani 1 1 d . . . . .
C22 C 0.9629(4) 0.7225(4) 0.5333(3) 0.0227(7) Uani 1 1 d . . . . .
N4 N 0.4024(3) 0.6956(3) 0.0543(2) 0.0272(6) Uani 1 1 d . . . . .
H4 H 0.4382 0.7500 0.0081 0.033 Uiso 1 1 calc R . . . .
N3 N 0.2430(3) 0.5681(3) 0.1530(2) 0.0269(6) Uani 1 1 d . . . . .
C5 C 0.6400(4) 0.5565(3) 0.1910(3) 0.0198(7) Uani 1 1 d . . . . .
C10 C 0.5373(4) 0.4765(4) 0.2571(3) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.5243(4) 0.1252(4) 0.1750(3) 0.0246(7) Uani 1 1 d . . . . .
C23 C 0.9811(4) 0.8670(4) 0.5176(3) 0.0213(7) Uani 1 1 d . . . . .
C18 C 0.2903(4) -0.1832(3) 0.3652(3) 0.0215(7) Uani 1 1 d . . . . .
C15 C 0.4432(4) 0.0204(4) 0.2448(3) 0.0231(7) Uani 1 1 d . . . . .
C4 C 0.6071(4) 0.6383(4) 0.1207(3) 0.0210(7) Uani 1 1 d . . . . .
C19 C 0.4407(4) -0.1296(4) 0.3761(3) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.4909 -0.1618 0.4239 0.033 Uiso 1 1 calc R . . . .
C1 C 0.8612(4) 0.6222(4) 0.1388(3) 0.0267(7) Uani 1 1 d . . . . .
H1 H 0.9478 0.6168 0.1436 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2182(4) -0.1296(4) 0.2972(3) 0.0277(8) Uani 1 1 d . . . . .
H17 H 0.1181 -0.1614 0.2924 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4689(4) 0.6342(4) 0.1169(3) 0.0213(7) Uani 1 1 d . . . . .
C20 C 0.5169(4) -0.0280(4) 0.3161(3) 0.0273(8) Uani 1 1 d . . . . .
H20 H 0.6181 0.0078 0.3239 0.033 Uiso 1 1 calc R . . . .
C25 C 0.9003(4) 0.8749(4) 0.4209(3) 0.0283(8) Uani 1 1 d . . . . .
H25 H 0.8331 0.7909 0.3672 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8376(4) 0.7066(4) 0.0692(3) 0.0314(8) Uani 1 1 d . . . . .
H2 H 0.9076 0.7570 0.0296 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3700(4) 0.5572(4) 0.1775(3) 0.0218(7) Uani 1 1 d . . . . .
C24 C 1.0809(4) 0.9920(4) 0.5964(3) 0.0280(8) Uani 1 1 d . . . . .
H24 H 1.1358 0.9875 0.6614 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4035(4) 0.4781(4) 0.2520(3) 0.0234(7) Uani 1 1 d . . . . .
C13 C 0.4861(4) 0.3323(4) 0.3864(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.5126 0.2811 0.4324 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2938(4) -0.0295(4) 0.2370(3) 0.0294(8) Uani 1 1 d . . . . .
H16 H 0.2442 0.0048 0.1909 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7105(4) 0.7142(4) 0.0597(3) 0.0287(8) Uani 1 1 d . . . . .
H3 H 0.6925 0.7695 0.0132 0.034 Uiso 1 1 calc R . . . .
O8 O 0.1892(6) -0.0956(5) -0.0665(4) 0.0927(15) Uani 1 1 d . . . . .
H8A H 0.2625 -0.0330 -0.0140 0.139 Uiso 1 1 d G . . . .
H8B H 0.2105 -0.0687 -0.1271 0.139 Uiso 1 1 d G . . . .
C8 C 0.2695(4) 0.6530(4) 0.0802(3) 0.0299(8) Uani 1 1 d . . . . .
H8 H 0.2029 0.6811 0.0494 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3109(4) 0.4038(5) 0.3199(3) 0.0362(10) Uani 1 1 d . . . . .
H11 H 0.2225 0.4046 0.3193 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3519(5) 0.3299(5) 0.3872(4) 0.0462(12) Uani 1 1 d . . . . .
H12 H 0.2917 0.2789 0.4327 0.055 Uiso 1 1 calc R . . . .
H7B H 0.928(4) 0.325(4) 0.148(3) 0.013(11) 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
Tb1 O4 2.324(2) 1_665 ?
Tb1 O5 2.325(2) . ?
Tb1 O1 2.312(2) . ?
Tb1 O3 2.348(2) 2_656 ?
Tb1 O6 2.369(2) 2_766 ?
Tb1 O7 2.480(3) . ?
Tb1 N1 2.574(3) . ?
Tb1 N2 2.610(3) . ?
O4 Tb1 2.324(2) 1_445 ?
O4 C21 1.247(4) . ?
O5 C22 1.256(4) . ?
O1 C14 1.265(4) . ?
O3 Tb1 2.348(2) 2_656 ?
O3 C21 1.254(4) . ?
O6 Tb1 2.369(2) 2_766 ?
O6 C22 1.248(4) . ?
O7 H7A 0.8603 . ?
O7 H7B 0.67(4) . ?
O2 C14 1.245(4) . ?
N1 C5 1.362(4) . ?
N1 C1 1.329(5) . ?
N2 C10 1.357(4) . ?
N2 C13 1.325(5) . ?
C21 C18 1.500(4) . ?
C22 C23 1.510(4) . ?
N4 H4 0.8600 . ?
N4 C6 1.377(4) . ?
N4 C8 1.351(5) . ?
N3 C7 1.383(4) . ?
N3 C8 1.316(5) . ?
C5 C10 1.455(5) . ?
C5 C4 1.414(4) . ?
C10 C9 1.403(5) . ?
C14 C15 1.507(5) . ?
C23 C25 1.384(5) . ?
C23 C24 1.378(5) . ?
C18 C19 1.383(5) . ?
C18 C17 1.388(5) . ?
C15 C20 1.381(5) . ?
C15 C16 1.384(5) . ?
C4 C6 1.422(5) . ?
C4 C3 1.400(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.377(5) . ?
C6 C7 1.374(5) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.394(5) 2_776 ?
C2 H2 0.9300 . ?
C2 C3 1.362(5) . ?
C7 C9 1.427(5) . ?
C24 C25 1.394(5) 2_776 ?
C24 H24 0.9300 . ?
C9 C11 1.395(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(6) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.363(5) . ?
C12 H12 0.9300 . ?

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
O4 Tb1 O5 70.62(9) 1_665 . ?
O4 Tb1 O3 123.43(9) 1_665 2_656 ?
O4 Tb1 O6 85.23(9) 1_665 2_766 ?
O4 Tb1 O7 68.80(9) 1_665 . ?
O4 Tb1 N1 84.56(9) 1_665 . ?
O4 Tb1 N2 132.72(9) 1_665 . ?
O5 Tb1 O3 80.01(9) . 2_656 ?
O5 Tb1 O6 123.70(9) . 2_766 ?
O5 Tb1 O7 133.65(9) . . ?
O5 Tb1 N1 79.02(9) . . ?
O5 Tb1 N2 70.18(9) . . ?
O1 Tb1 O4 141.57(9) . 1_665 ?
O1 Tb1 O5 143.55(9) . . ?
O1 Tb1 O3 87.60(8) . 2_656 ?
O1 Tb1 O6 83.65(9) . 2_766 ?
O1 Tb1 O7 72.78(9) . . ?
O1 Tb1 N1 86.85(9) . . ?
O1 Tb1 N2 73.46(9) . . ?
O3 Tb1 O6 72.35(9) 2_656 2_766 ?
O3 Tb1 O7 142.51(9) 2_656 . ?
O3 Tb1 N1 135.95(9) 2_656 . ?
O3 Tb1 N2 73.61(9) 2_656 . ?
O6 Tb1 O7 73.94(9) 2_766 . ?
O6 Tb1 N1 149.73(9) 2_766 . ?
O6 Tb1 N2 139.41(9) 2_766 . ?
O7 Tb1 N1 75.80(9) . . ?
O7 Tb1 N2 127.18(9) . . ?
N1 Tb1 N2 62.93(9) . . ?
C21 O4 Tb1 157.9(2) . 1_445 ?
C22 O5 Tb1 137.8(2) . . ?
C14 O1 Tb1 139.4(2) . . ?
C21 O3 Tb1 131.8(2) . 2_656 ?
C22 O6 Tb1 139.3(2) . 2_766 ?
Tb1 O7 H7A 109.8 . . ?
Tb1 O7 H7B 120(3) . . ?
H7A O7 H7B 122.4 . . ?
C5 N1 Tb1 121.4(2) . . ?
C1 N1 Tb1 120.6(2) . . ?
C1 N1 C5 117.8(3) . . ?
C10 N2 Tb1 120.6(2) . . ?
C13 N2 Tb1 121.9(2) . . ?
C13 N2 C10 117.3(3) . . ?
O4 C21 O3 124.9(3) . . ?
O4 C21 C18 117.2(3) . . ?
O3 C21 C18 117.9(3) . . ?
O5 C22 C23 117.1(3) . . ?
O6 C22 O5 125.1(3) . . ?
O6 C22 C23 117.9(3) . . ?
C6 N4 H4 127.0 . . ?
C8 N4 H4 127.0 . . ?
C8 N4 C6 106.1(3) . . ?
C8 N3 C7 103.9(3) . . ?
N1 C5 C10 117.7(3) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C10 120.5(3) . . ?
N2 C10 C5 117.1(3) . . ?
N2 C10 C9 122.2(3) . . ?
C9 C10 C5 120.7(3) . . ?
O1 C14 C15 117.7(3) . . ?
O2 C14 O1 124.1(3) . . ?
O2 C14 C15 118.2(3) . . ?
C25 C23 C22 119.7(3) . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 C25 119.4(3) . . ?
C19 C18 C21 121.3(3) . . ?
C19 C18 C17 119.1(3) . . ?
C17 C18 C21 119.5(3) . . ?
C20 C15 C14 120.4(3) . . ?
C20 C15 C16 119.4(3) . . ?
C16 C15 C14 120.2(3) . . ?
C5 C4 C6 116.5(3) . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C6 125.4(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 H1 118.1 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
N4 C6 C4 130.7(3) . . ?
C7 C6 N4 105.8(3) . . ?
C7 C6 C4 123.5(3) . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C23 C25 H25 119.8 . . ?
C23 C25 C24 120.3(3) . 2_776 ?
C24 C25 H25 119.8 2_776 . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
N3 C7 C9 128.6(3) . . ?
C6 C7 N3 110.5(3) . . ?
C6 C7 C9 120.8(3) . . ?
C23 C24 C25 120.2(3) . 2_776 ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 2_776 . ?
C10 C9 C7 117.9(3) . . ?
C11 C9 C10 118.7(3) . . ?
C11 C9 C7 123.5(3) . . ?
N2 C13 H13 118.0 . . ?
N2 C13 C12 124.0(3) . . ?
C12 C13 H13 118.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
H8A O8 H8B 104.5 . . ?
N4 C8 H8 123.1 . . ?
N3 C8 N4 113.8(3) . . ?
N3 C8 H8 123.1 . . ?
C9 C11 H11 120.5 . . ?
C12 C11 C9 119.0(4) . . ?
C12 C11 H11 120.5 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?

_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_1
_audit_block_doi                 10.5517/ccdc.csd.cczqvj1
_database_code_depnum_ccdc_archive 'CCDC 915694'
loop_
_audit_author_name
_audit_author_address
Eu-MOF
;Capital Normal University
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 Eu N4 O7, H2 O'
_chemical_formula_sum            'C25 H18 Eu N4 O8'
_chemical_formula_weight         654.39
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5279(8)
_cell_length_b                   10.7664(8)
_cell_length_c                   12.2112(16)
_cell_angle_alpha                97.308(2)
_cell_angle_beta                 98.1640(10)
_cell_angle_gamma                117.8420(10)
_cell_volume                     1181.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6720
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      294.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4383
_reflns_number_total             4765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0490P)²+1.3240P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0902
_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.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C7(H7), C4(H4A), C8(H8), C12(H12), C11(H11), C3(H3), C22(H22),
 C25(H25), C13(H13), C23(H23), C24(H24), C15(H15), C14(H14)
;
_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 0.83470(2) 0.41542(2) 0.33779(2) 0.01790(9) Uani 1 1 d . . . . .
O1 O 0.6611(3) 0.2023(3) 0.2070(3) 0.0278(7) Uani 1 1 d . . . . .
O3 O 0.0765(3) -0.3914(3) 0.3704(3) 0.0304(7) Uani 1 1 d . . . . .
O4 O 0.2670(4) -0.3012(4) 0.5175(3) 0.0285(7) Uani 1 1 d . . . . .
O5 O 0.8624(4) 0.6137(3) 0.4663(3) 0.0317(8) Uani 1 1 d . . . . .
O7 O 0.9516(4) 0.3894(4) 0.1772(3) 0.0312(7) Uani 1 1 d . . . . .
H7A H 1.0462 0.4526 0.1948 0.047 Uiso 1 1 d GR . . . .
H7B H 0.9174 0.4123 0.1179 0.047 Uiso 1 1 d GR . . . .
O6 O 1.0516(4) 0.7248(4) 0.6159(3) 0.0354(8) Uani 1 1 d . . . . .
O2 O 0.4480(4) 0.1260(4) 0.0842(3) 0.0431(10) Uani 1 1 d . . . . .
N1 N 0.5760(4) 0.4032(4) 0.3225(3) 0.0255(8) Uani 1 1 d . . . . .
N2 N 0.7655(4) 0.5493(4) 0.1974(3) 0.0231(8) Uani 1 1 d . . . . .
N3 N 0.2458(4) 0.5698(4) 0.1534(3) 0.0270(8) Uani 1 1 d . . . . .
N4 N 0.4065(4) 0.6976(4) 0.0553(3) 0.0283(9) Uani 1 1 d . . . . .
H4 H 0.4435 0.7529 0.0101 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2063(5) -0.3007(4) 0.4227(4) 0.0211(9) Uani 1 1 d . . . . .
C20 C 0.4711(5) 0.6361(5) 0.1168(4) 0.0218(9) Uani 1 1 d . . . . .
C5 C 0.2906(5) -0.1838(5) 0.3646(4) 0.0208(9) Uani 1 1 d . . . . .
C10 C 0.9832(5) 0.8686(5) 0.5179(4) 0.0213(9) Uani 1 1 d . . . . .
C17 C 0.5370(5) 0.4773(5) 0.2565(4) 0.0202(9) Uani 1 1 d . . . . .
C19 C 0.6097(5) 0.6398(5) 0.1210(4) 0.0218(9) Uani 1 1 d . . . . .
C18 C 0.6412(5) 0.5581(4) 0.1905(4) 0.0198(9) Uani 1 1 d . . . . .
C7 C 0.4411(5) -0.1291(5) 0.3752(4) 0.0271(10) Uani 1 1 d . . . . .
H7 H 0.4917 -0.1603 0.4229 0.032 Uiso 1 1 calc R . . . .
C9 C 0.9652(5) 0.7246(5) 0.5350(4) 0.0248(10) Uani 1 1 d . . . . .
C2 C 0.4414(5) 0.0187(5) 0.2429(4) 0.0231(9) Uani 1 1 d . . . . .
C4 C 0.2182(5) -0.1309(5) 0.2976(4) 0.0284(10) Uani 1 1 d . . . . .
H4A H 0.1188 -0.1626 0.2941 0.034 Uiso 1 1 calc R . . . .
C8 C 0.5168(5) -0.0269(5) 0.3142(4) 0.0282(10) Uani 1 1 d . . . . .
H8 H 0.6179 0.0103 0.3218 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3700(5) 0.5580(5) 0.1774(4) 0.0249(9) Uani 1 1 d . . . . .
C1 C 0.5236(5) 0.1244(5) 0.1728(4) 0.0261(10) Uani 1 1 d . . . . .
C12 C 0.9190(6) 1.0065(5) 0.4037(4) 0.0298(10) Uani 1 1 d . . . . .
H12 H 0.8657 1.0104 0.3379 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4028(5) 0.4788(5) 0.2509(4) 0.0249(9) Uani 1 1 d . . . . .
C11 C 0.8990(6) 0.8740(5) 0.4220(4) 0.0295(10) Uani 1 1 d . . . . .
H11 H 0.8295 0.7894 0.3701 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2919(5) -0.0319(5) 0.2358(4) 0.0315(11) Uani 1 1 d . . . . .
H3 H 0.2416 0.0009 0.1895 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2721(5) 0.6540(5) 0.0798(4) 0.0285(10) Uani 1 1 d . . . . .
H22 H 0.2054 0.6807 0.0481 0.034 Uiso 1 1 calc R . . . .
C25 C 0.8612(5) 0.6232(5) 0.1377(4) 0.0262(10) Uani 1 1 d . . . . .
H25 H 0.9471 0.6172 0.1425 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4865(6) 0.3343(6) 0.3863(5) 0.0381(13) Uani 1 1 d . . . . .
H13 H 0.5143 0.2858 0.4337 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7109(5) 0.7150(5) 0.0592(4) 0.0289(10) Uani 1 1 d . . . . .
H23 H 0.6920 0.7688 0.0122 0.035 Uiso 1 1 calc R . . . .
C24 C 0.8398(5) 0.7085(5) 0.0687(5) 0.0325(11) Uani 1 1 d . . . . .
H24 H 0.9106 0.7597 0.0300 0.039 Uiso 1 1 calc R . . . .
O8 O 0.8108(8) 0.0972(6) 0.0673(6) 0.0907(19) Uani 1 1 d . . . . .
H8A H 0.7980 0.0735 0.1303 0.136 Uiso 1 1 d G . . . .
H8B H 0.7542 0.0196 0.0177 0.136 Uiso 1 1 d G . . . .
C15 C 0.3113(6) 0.4044(6) 0.3190(5) 0.0374(13) Uani 1 1 d . . . . .
H15 H 0.2232 0.4051 0.3186 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3505(6) 0.3309(7) 0.3859(5) 0.0437(15) Uani 1 1 d . . . . .
H14 H 0.2893 0.2792 0.4306 0.052 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.4105(6) 2_766 ?
Eu1 O1 2.340(3) . ?
Eu1 O3 2.349(3) 1_665 ?
Eu1 O4 2.376(3) 2_656 ?
Eu1 O5 2.354(3) . ?
Eu1 O7 2.512(3) . ?
Eu1 O6 2.397(3) 2_766 ?
Eu1 N1 2.642(4) . ?
Eu1 N2 2.608(4) . ?
O1 C1 1.256(6) . ?
O3 Eu1 2.349(3) 1_445 ?
O3 C6 1.256(5) . ?
O4 Eu1 2.376(3) 2_656 ?
O4 C6 1.241(5) . ?
O5 C9 1.257(6) . ?
O7 H7A 0.8773 . ?
O7 H7B 0.8778 . ?
O6 Eu1 2.397(3) 2_766 ?
O6 C9 1.243(6) . ?
O2 C1 1.256(6) . ?
N1 C17 1.353(6) . ?
N1 C13 1.322(6) . ?
N2 C18 1.347(5) . ?
N2 C25 1.336(6) . ?
N3 C21 1.367(6) . ?
N3 C22 1.323(6) . ?
N4 H4 0.8600 . ?
N4 C20 1.366(6) . ?
N4 C22 1.359(6) . ?
C6 C5 1.496(6) . ?
C20 C19 1.435(6) . ?
C20 C21 1.390(6) . ?
C5 C7 1.388(6) . ?
C5 C4 1.386(6) . ?
C10 C9 1.517(6) . ?
C10 C12 1.373(7) 2_776 ?
C10 C11 1.390(7) . ?
C17 C18 1.466(6) . ?
C17 C16 1.413(6) . ?
C19 C18 1.410(6) . ?
C19 C23 1.392(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(6) . ?
C2 C8 1.381(6) . ?
C2 C1 1.521(6) . ?
C2 C3 1.389(7) . ?
C4 H4A 0.9300 . ?
C4 C3 1.381(6) . ?
C8 H8 0.9300 . ?
C21 C16 1.426(6) . ?
C12 C10 1.373(7) 2_776 ?
C12 H12 0.9300 . ?
C12 C11 1.395(6) . ?
C16 C15 1.392(6) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.393(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(7) . ?
C24 H24 0.9300 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8506 . ?
C15 H15 0.9300 . ?
C15 C14 1.356(7) . ?
C14 H14 0.9300 . ?

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 Eu1 142.97(8) . 2_766 ?
O1 Eu1 O3 142.09(11) . 1_665 ?
O1 Eu1 O4 87.52(11) . 2_656 ?
O1 Eu1 O5 143.64(12) . . ?
O1 Eu1 O7 72.72(11) . . ?
O1 Eu1 O6 83.42(12) . 2_766 ?
O1 Eu1 N1 73.07(12) . . ?
O1 Eu1 N2 86.29(12) . . ?
O3 Eu1 Eu1 55.22(8) 1_665 2_766 ?
O3 Eu1 O4 123.25(12) 1_665 2_656 ?
O3 Eu1 O5 70.14(12) 1_665 . ?
O3 Eu1 O7 69.38(12) 1_665 . ?
O3 Eu1 O6 85.73(12) 1_665 2_766 ?
O3 Eu1 N1 132.59(12) 1_665 . ?
O3 Eu1 N2 85.36(12) 1_665 . ?
O4 Eu1 Eu1 68.24(8) 2_656 2_766 ?
O4 Eu1 O7 142.34(11) 2_656 . ?
O4 Eu1 O6 72.41(12) 2_656 2_766 ?
O4 Eu1 N1 73.58(11) 2_656 . ?
O4 Eu1 N2 135.13(11) 2_656 . ?
O5 Eu1 Eu1 61.07(9) . 2_766 ?
O5 Eu1 O4 79.68(12) . 2_656 ?
O5 Eu1 O7 134.06(11) . . ?
O5 Eu1 O6 123.54(13) . 2_766 ?
O5 Eu1 N1 70.69(12) . . ?
O5 Eu1 N2 79.53(12) . . ?
O7 Eu1 Eu1 109.59(8) . 2_766 ?
O7 Eu1 N1 127.02(12) . . ?
O7 Eu1 N2 76.47(11) . . ?
O6 Eu1 Eu1 63.19(9) 2_766 2_766 ?
O6 Eu1 O7 73.68(12) 2_766 . ?
O6 Eu1 N1 139.12(12) 2_766 . ?
O6 Eu1 N2 150.11(12) 2_766 . ?
N1 Eu1 Eu1 122.10(9) . 2_766 ?
N2 Eu1 Eu1 130.68(9) . 2_766 ?
N2 Eu1 N1 62.10(11) . . ?
C1 O1 Eu1 139.7(3) . . ?
C6 O3 Eu1 158.8(3) . 1_445 ?
C6 O4 Eu1 130.8(3) . 2_656 ?
C9 O5 Eu1 137.9(3) . . ?
Eu1 O7 H7A 110.4 . . ?
Eu1 O7 H7B 110.7 . . ?
H7A O7 H7B 103.3 . . ?
C9 O6 Eu1 138.5(3) . 2_766 ?
C17 N1 Eu1 120.9(3) . . ?
C13 N1 Eu1 120.8(3) . . ?
C13 N1 C17 118.0(4) . . ?
C18 N2 Eu1 121.9(3) . . ?
C25 N2 Eu1 119.8(3) . . ?
C25 N2 C18 118.1(4) . . ?
C22 N3 C21 104.3(4) . . ?
C20 N4 H4 126.8 . . ?
C22 N4 H4 126.8 . . ?
C22 N4 C20 106.4(4) . . ?
O3 C6 C5 116.0(4) . . ?
O4 C6 O3 125.0(4) . . ?
O4 C6 C5 119.0(4) . . ?
N4 C20 C19 130.9(4) . . ?
N4 C20 C21 105.6(4) . . ?
C21 C20 C19 123.5(4) . . ?
C7 C5 C6 120.6(4) . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C7 119.2(4) . . ?
C12 C10 C9 120.8(4) 2_776 . ?
C12 C10 C11 119.6(4) 2_776 . ?
C11 C10 C9 119.6(4) . . ?
N1 C17 C18 117.0(4) . . ?
N1 C17 C16 122.3(4) . . ?
C16 C17 C18 120.7(4) . . ?
C18 C19 C20 116.7(4) . . ?
C23 C19 C20 124.2(4) . . ?
C23 C19 C18 119.0(4) . . ?
N2 C18 C17 117.8(4) . . ?
N2 C18 C19 121.7(4) . . ?
C19 C18 C17 120.5(4) . . ?
C5 C7 H7 120.0 . . ?
C5 C7 C8 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
O5 C9 C10 117.0(4) . . ?
O6 C9 O5 125.1(4) . . ?
O6 C9 C10 117.9(4) . . ?
C8 C2 C1 119.4(4) . . ?
C8 C2 C3 119.9(4) . . ?
C3 C2 C1 120.7(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4A 119.6 . . ?
C7 C8 H8 120.0 . . ?
C2 C8 C7 119.9(4) . . ?
C2 C8 H8 120.0 . . ?
N3 C21 C20 110.6(4) . . ?
N3 C21 C16 129.0(4) . . ?
C20 C21 C16 120.4(4) . . ?
O1 C1 O2 125.0(4) . . ?
O1 C1 C2 118.0(4) . . ?
O2 C1 C2 117.0(4) . . ?
C10 C12 H12 119.8 2_776 . ?
C10 C12 C11 120.5(4) 2_776 . ?
C11 C12 H12 119.8 . . ?
C17 C16 C21 118.3(4) . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 C21 123.9(4) . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
N3 C22 N4 113.1(4) . . ?
N3 C22 H22 123.4 . . ?
N4 C22 H22 123.4 . . ?
N2 C25 H25 118.1 . . ?
N2 C25 C24 123.8(4) . . ?
C24 C25 H25 118.1 . . ?
N1 C13 H13 118.4 . . ?
N1 C13 C14 123.2(5) . . ?
C14 C13 H13 118.4 . . ?
C19 C23 H23 120.5 . . ?
C24 C23 C19 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.3(4) . . ?
C23 C24 H24 120.8 . . ?
H8A O8 H8B 104.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 H14 120.7 . . ?

_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_ww_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc1k9m4m
_database_code_depnum_ccdc_archive 'CCDC 1439210'
loop_
_audit_author_name
_audit_author_address
Gd-MOF
;Capital Normal University
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 Gd N4 O7, H2 O'
_chemical_formula_sum            'C25 H18 Gd N4 O8'
_chemical_formula_weight         659.68
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5020(4)
_cell_length_b                   10.7425(4)
_cell_length_c                   12.2129(5)
_cell_angle_alpha                97.0930(10)
_cell_angle_beta                 98.3800(10)
_cell_angle_gamma                117.7750(10)
_cell_volume                     1176.88(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.554
_cell_measurement_theta_min      3.077
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0373 after correction.
The Ratio of minimum to maximum transmission is 0.7663.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4552
_reflns_number_total             4810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0420P)²+0.8335P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0801
_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.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O7(H7A)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C13(H13), C7(H7), C4(H4), C8(H8), C11(H11), C15(H15), C3(H3A),
 C14(H14), C12(H12), C25(H25), C19(H19), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.16543(2) 0.58464(2) 0.66213(2) 0.01914(8) Uani 1 1 d . . . . .
O1 O 0.3379(3) 0.7973(3) 0.7920(2) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.9247(3) 1.3927(3) 0.6308(2) 0.0317(6) Uani 1 1 d . . . . .
O6 O 0.1391(3) 0.3871(3) 0.5355(2) 0.0344(6) Uani 1 1 d . . . . .
O7 O 0.0496(3) 0.6095(3) 0.8219(2) 0.0324(6) Uani 1 1 d . . . . .
H7A H 0.0943 0.6979 0.8579 0.049 Uiso 1 1 d GR . . . .
O4 O 0.7344(3) 1.3018(3) 0.4821(2) 0.0304(6) Uani 1 1 d . . . . .
O5 O -0.0501(3) 0.2768(3) 0.3850(2) 0.0363(6) Uani 1 1 d . . . . .
N1 N 0.2333(3) 0.4509(3) 0.8020(2) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.4234(3) 0.5974(3) 0.6767(2) 0.0267(6) Uani 1 1 d . . . . .
O2 O 0.5508(3) 0.8733(3) 0.9151(2) 0.0450(8) Uani 1 1 d . . . . .
C6 C 0.7966(4) 1.3022(4) 0.5787(3) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.5956(4) 0.3028(4) 0.9455(2) 0.0299(7) Uani 1 1 d . . . . .
H3 H 0.5592 0.2477 0.9911 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0366(4) 0.2765(4) 0.4665(3) 0.0264(8) Uani 1 1 d . . . . .
N4 N 0.7558(4) 0.4309(4) 0.8470(3) 0.0294(7) Uani 1 1 d . . . . .
C22 C 0.4629(4) 0.5229(4) 0.7440(3) 0.0231(7) Uani 1 1 d . . . . .
C17 C 0.3606(4) 0.4435(4) 0.8100(3) 0.0212(7) Uani 1 1 d . . . . .
C10 C 0.0181(4) 0.1325(4) 0.4826(3) 0.0234(7) Uani 1 1 d . . . . .
C16 C 0.3920(4) 0.3609(4) 0.8796(3) 0.0231(7) Uani 1 1 d . . . . .
C2 C 0.5577(4) 0.9805(4) 0.7562(3) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.4777(4) 0.8757(4) 0.8261(3) 0.0272(7) Uani 1 1 d . . . . .
C5 C 0.7087(4) 1.1829(4) 0.6350(3) 0.0232(7) Uani 1 1 d . . . . .
C13 C 0.1387(4) 0.3771(4) 0.8616(3) 0.0283(8) Uani 1 1 d . . . . .
H13 H 0.0521 0.3822 0.8565 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5306(4) 0.3652(4) 0.8835(3) 0.0251(7) Uani 1 1 d . . . . .
C7 C 0.5584(4) 1.1284(4) 0.6244(3) 0.0300(8) Uani 1 1 d . . . . .
H7 H 0.5076 1.1598 0.5765 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7830(4) 1.1309(4) 0.7030(3) 0.0308(8) Uani 1 1 d . . . . .
H4 H 0.8830 1.1635 0.7077 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5972(4) 0.5222(4) 0.7490(3) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.4833(4) 1.0271(4) 0.6849(3) 0.0304(8) Uani 1 1 d . . . . .
H8 H 0.3821 0.9905 0.6774 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6301(4) 0.4427(4) 0.8233(3) 0.0248(7) Uani 1 1 d . . . . .
C11 C 0.1004(5) 0.1251(4) 0.5788(3) 0.0317(8) Uani 1 1 d . . . . .
H11 H 0.1684 0.2091 0.6320 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2884(4) 0.2844(4) 0.9402(3) 0.0310(8) Uani 1 1 d . . . . .
H15 H 0.3057 0.2284 0.9861 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7065(4) 1.0302(4) 0.7636(3) 0.0312(8) Uani 1 1 d . . . . .
H3A H 0.7559 0.9960 0.8095 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1616(5) 0.2928(5) 0.9312(3) 0.0344(9) Uani 1 1 d . . . . .
H14 H 0.0916 0.2430 0.9710 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0813(5) -0.0075(4) 0.5960(3) 0.0315(8) Uani 1 1 d . . . . .
H12 H 0.1362 -0.0119 0.6610 0.038 Uiso 1 1 calc R . . . .
C25 C 0.5153(5) 0.6678(5) 0.6148(4) 0.0381(9) Uani 1 1 d . . . . .
H25 H 0.4890 0.7187 0.5687 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7287(4) 0.3462(4) 0.9199(3) 0.0314(8) Uani 1 1 d . . . . .
H19 H 0.7953 0.3186 0.9509 0.038 Uiso 1 1 calc R . . . .
O8 O 0.8117(6) 1.0966(5) 1.0673(5) 0.0915(15) Uani 1 1 d . . . . .
H8A H 0.7925 1.0668 1.1274 0.137 Uiso 1 1 d G . . . .
H8B H 0.7425 1.0304 1.0141 0.137 Uiso 1 1 d G . . . .
C23 C 0.6901(5) 0.5970(5) 0.6814(4) 0.0421(11) Uani 1 1 d . . . . .
H23 H 0.7787 0.5969 0.6822 0.051 Uiso 1 1 calc R . . . .
C24 C 0.6487(5) 0.6702(6) 0.6143(4) 0.0492(12) Uani 1 1 d . . . . .
H24 H 0.7089 0.7212 0.5687 0.059 Uiso 1 1 calc R . . . .
H7B H -0.031(6) 0.567(6) 0.817(4) 0.041(15) 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 2.330(3) . ?
Gd1 O3 2.335(3) 1_445 ?
Gd1 O6 2.343(3) . ?
Gd1 O7 2.495(3) . ?
Gd1 O4 2.360(2) 2_676 ?
Gd1 O5 2.388(2) 2_566 ?
Gd1 N1 2.588(3) . ?
Gd1 N2 2.627(3) . ?
O1 C1 1.273(5) . ?
O3 Gd1 2.335(3) 1_665 ?
O3 C6 1.241(4) . ?
O6 C9 1.256(5) . ?
O7 H7A 0.8586 . ?
O7 H7B 0.74(6) . ?
O4 Gd1 2.360(2) 2_676 ?
O4 C6 1.261(4) . ?
O5 Gd1 2.389(2) 2_566 ?
O5 C9 1.248(5) . ?
N1 C17 1.366(4) . ?
N1 C13 1.329(5) . ?
N2 C22 1.364(4) . ?
N2 C25 1.321(5) . ?
O2 C1 1.246(4) . ?
C6 C5 1.506(5) . ?
N3 H3 0.8600 . ?
N3 C18 1.374(4) . ?
N3 C19 1.351(5) . ?
C9 C10 1.508(5) . ?
N4 C20 1.377(4) . ?
N4 C19 1.316(5) . ?
C22 C17 1.449(5) . ?
C22 C21 1.406(5) . ?
C17 C16 1.412(5) . ?
C10 C11 1.387(5) . ?
C10 C12 1.378(5) 2_556 ?
C16 C18 1.429(5) . ?
C16 C15 1.400(5) . ?
C2 C1 1.505(5) . ?
C2 C8 1.376(5) . ?
C2 C3 1.380(5) . ?
C5 C7 1.382(5) . ?
C5 C4 1.394(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(5) . ?
C18 C20 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(5) . ?
C21 C20 1.431(5) . ?
C21 C23 1.396(5) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.366(6) . ?
C3 H3A 0.9300 . ?
C14 H14 0.9300 . ?
C12 C10 1.378(5) 2_556 ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.390(6) . ?
C19 H19 0.9300 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8501 . ?
C23 H23 0.9300 . ?
C23 C24 1.361(5) . ?
C24 H24 0.9300 . ?

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 O3 141.67(9) . 1_445 ?
O1 Gd1 O6 143.58(10) . . ?
O1 Gd1 O7 72.65(10) . . ?
O1 Gd1 O4 87.61(9) . 2_676 ?
O1 Gd1 O5 83.50(10) . 2_566 ?
O1 Gd1 N1 86.62(9) . . ?
O1 Gd1 N2 73.35(10) . . ?
O3 Gd1 O6 70.56(10) 1_445 . ?
O3 Gd1 O7 69.02(10) 1_445 . ?
O3 Gd1 O4 123.41(9) 1_445 2_676 ?
O3 Gd1 O5 85.40(10) 1_445 2_566 ?
O3 Gd1 N1 84.92(10) 1_445 . ?
O3 Gd1 N2 132.80(9) 1_445 . ?
O6 Gd1 O7 133.84(10) . . ?
O6 Gd1 O4 79.81(9) . 2_676 ?
O6 Gd1 O5 123.69(10) . 2_566 ?
O6 Gd1 N1 79.21(9) . . ?
O6 Gd1 N2 70.32(10) . . ?
O7 Gd1 N1 75.94(9) . . ?
O7 Gd1 N2 127.08(9) . . ?
O4 Gd1 O7 142.60(9) 2_676 . ?
O4 Gd1 O5 72.44(9) 2_676 2_566 ?
O4 Gd1 N1 135.54(9) 2_676 . ?
O4 Gd1 N2 73.40(9) 2_676 . ?
O5 Gd1 O7 73.97(9) 2_566 . ?
O5 Gd1 N1 149.89(10) 2_566 . ?
O5 Gd1 N2 139.16(10) 2_566 . ?
N1 Gd1 N2 62.72(9) . . ?
C1 O1 Gd1 139.0(2) . . ?
C6 O3 Gd1 158.4(2) . 1_665 ?
C9 O6 Gd1 137.8(2) . . ?
Gd1 O7 H7A 109.7 . . ?
Gd1 O7 H7B 122(4) . . ?
H7A O7 H7B 117.4 . . ?
C6 O4 Gd1 130.9(2) . 2_676 ?
C9 O5 Gd1 138.9(2) . 2_566 ?
C17 N1 Gd1 121.5(2) . . ?
C13 N1 Gd1 120.4(2) . . ?
C13 N1 C17 117.9(3) . . ?
C22 N2 Gd1 120.4(2) . . ?
C25 N2 Gd1 122.0(2) . . ?
C25 N2 C22 117.5(3) . . ?
O3 C6 O4 125.2(3) . . ?
O3 C6 C5 117.4(3) . . ?
O4 C6 C5 117.4(3) . . ?
C18 N3 H3 127.2 . . ?
C19 N3 H3 127.2 . . ?
C19 N3 C18 105.6(3) . . ?
O6 C9 C10 117.4(3) . . ?
O5 C9 O6 125.0(3) . . ?
O5 C9 C10 117.6(4) . . ?
C19 N4 C20 103.6(3) . . ?
N2 C22 C17 117.4(3) . . ?
N2 C22 C21 121.5(3) . . ?
C21 C22 C17 121.0(3) . . ?
N1 C17 C22 117.7(3) . . ?
N1 C17 C16 121.5(3) . . ?
C16 C17 C22 120.8(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C10 C9 120.9(3) 2_556 . ?
C12 C10 C11 119.4(3) 2_556 . ?
C17 C16 C18 116.2(3) . . ?
C15 C16 C17 118.5(3) . . ?
C15 C16 C18 125.2(3) . . ?
C8 C2 C1 120.4(3) . . ?
C8 C2 C3 119.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
C7 C5 C6 121.7(3) . . ?
C7 C5 C4 119.7(3) . . ?
C4 C5 C6 118.6(3) . . ?
N1 C13 H13 118.1 . . ?
N1 C13 C14 123.9(3) . . ?
C14 C13 H13 118.1 . . ?
N3 C18 C16 130.4(3) . . ?
N3 C18 C20 106.0(3) . . ?
C20 C18 C16 123.5(3) . . ?
C5 C7 H7 119.9 . . ?
C5 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C22 C21 C20 117.6(3) . . ?
C23 C21 C22 118.9(3) . . ?
C23 C21 C20 123.6(3) . . ?
C2 C8 C7 120.3(4) . . ?
C2 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N4 C20 C21 128.6(3) . . ?
C18 C20 N4 110.6(3) . . ?
C18 C20 C21 120.8(3) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C10 C12 C11 120.5(3) 2_556 . ?
C10 C12 H12 119.8 2_556 . ?
C11 C12 H12 119.8 . . ?
N2 C25 H25 118.0 . . ?
N2 C25 C24 124.1(3) . . ?
C24 C25 H25 118.0 . . ?
N3 C19 H19 122.9 . . ?
N4 C19 N3 114.1(3) . . ?
N4 C19 H19 122.9 . . ?
H8A O8 H8B 104.5 . . ?
C21 C23 H23 120.6 . . ?
C24 C23 C21 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
