# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2014164'
loop_
_audit_author_name
_audit_author_address
'Fei Yuan'
;Shangluo University
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Nd2 (H2 O)2 (C10 H5 N2 O4)2 (C2 O4)'
_chemical_formula_sum            'C22 H14 N6 Nd2 O14'
_chemical_formula_weight         874.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   9.6704(8)
_cell_length_b                   18.4228(16)
_cell_length_c                   6.7919(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.184(2)
_cell_angle_gamma                90
_cell_volume                     1190.95(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2766
_cell_measurement_theta_min      3.0775
_cell_measurement_theta_max      26.1298

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.406
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3403
_exptl_absorpt_correction_T_max  0.4294
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6342
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         26.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2365
_reflns_number_gt                2062
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+0.2548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2365
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.69849(2) 0.53614(2) 0.60517(3) 0.01739(8) Uani 1 1 d . . . . .
O1 O 0.5288(3) 0.44296(14) 0.6827(4) 0.0245(6) Uani 1 1 d . . . . .
O2 O 0.3700(3) 0.35678(15) 0.6124(4) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.4810(3) 0.10147(14) 0.7495(4) 0.0270(6) Uani 1 1 d . . . . .
O4 O 0.6994(3) 0.06802(14) 0.8789(4) 0.0296(7) Uani 1 1 d . . . . .
O5 O 0.8696(3) 0.55547(14) 0.3712(4) 0.0250(6) Uani 1 1 d . . . . .
O6 O 1.0714(3) 0.52019(14) 0.2870(4) 0.0246(6) Uani 1 1 d . . . . .
O1W O 0.7332(3) 0.51669(16) 0.9830(4) 0.0323(7) Uani 1 1 d . . . . .
H1W1 H 0.6580 0.5262 1.0236 0.048 Uiso 1 1 d R U . . .
H1W2 H 0.7972 0.5442 1.0400 0.048 Uiso 1 1 d R U . . .
N1 N 0.9564(3) 0.30281(16) 1.0657(5) 0.0217(7) Uani 1 1 d . . . . .
N2 N 1.0438(4) 0.25031(18) 1.1606(6) 0.0322(9) Uani 1 1 d . . . . .
N3 N 1.1415(4) 0.36039(17) 1.2220(5) 0.0277(8) Uani 1 1 d . . . . .
C1 C 0.4909(4) 0.37637(19) 0.6909(5) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.5943(4) 0.32041(19) 0.7835(5) 0.0171(8) Uani 1 1 d . . . . .
C3 C 0.5555(4) 0.24727(19) 0.7595(5) 0.0186(8) Uani 1 1 d . . . . .
H3 H 0.4655 0.2348 0.6957 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6518(4) 0.19348(19) 0.8315(5) 0.0191(8) Uani 1 1 d . . . . .
C5 C 0.7857(4) 0.2122(2) 0.9293(5) 0.0193(8) Uani 1 1 d . . . . .
H5 H 0.8507 0.1763 0.9762 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8217(4) 0.2843(2) 0.9564(5) 0.0193(8) Uani 1 1 d . . . . .
C7 C 0.7269(4) 0.33876(19) 0.8830(5) 0.0189(8) Uani 1 1 d . . . . .
H7 H 0.7526 0.3873 0.9007 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6082(4) 0.11471(19) 0.8171(5) 0.0192(8) Uani 1 1 d . . . . .
C9 C 1.1518(5) 0.2875(2) 1.2494(6) 0.0302(10) Uani 1 1 d . . . . .
H9 H 1.2300 0.2656 1.3258 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0168(4) 0.3671(2) 1.1036(6) 0.0274(9) Uani 1 1 d . . . . .
H10 H 0.9774 0.4110 1.0541 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9833(4) 0.52231(19) 0.4005(6) 0.0196(8) Uani 1 1 d . . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O6 2.447(3) 3_766 ?
Nd1 O3 2.458(3) 2_656 ?
Nd1 O4 2.459(3) 4_565 ?
Nd1 O2 2.484(3) 3_666 ?
Nd1 O1 2.494(3) . ?
Nd1 O5 2.514(3) . ?
Nd1 O1W 2.554(3) . ?
Nd1 N3 2.601(3) 3_767 ?
Nd1 O1 2.699(3) 3_666 ?
O1 C1 1.285(4) . ?
O1 Nd1 2.699(3) 3_666 ?
O2 C1 1.249(5) . ?
O2 Nd1 2.484(3) 3_666 ?
O3 C8 1.259(4) . ?
O3 Nd1 2.458(3) 2_646 ?
O4 C8 1.250(4) . ?
O4 Nd1 2.459(3) 4_566 ?
O5 C11 1.243(5) . ?
O6 C11 1.247(5) . ?
O6 Nd1 2.447(3) 3_766 ?
N1 C10 1.326(5) . ?
N1 N2 1.369(4) . ?
N1 C6 1.421(4) . ?
N2 C9 1.303(5) . ?
N3 C10 1.332(5) . ?
N3 C9 1.357(5) . ?
N3 Nd1 2.601(3) 3_767 ?
C1 C2 1.496(5) . ?
C2 C7 1.381(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.390(5) . ?
C4 C8 1.510(5) . ?
C5 C6 1.378(5) . ?
C6 C7 1.390(5) . ?
C11 C11 1.566(7) 3_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
O6 Nd1 O3 139.17(9) 3_766 2_656 ?
O6 Nd1 O4 75.69(9) 3_766 4_565 ?
O3 Nd1 O4 135.54(9) 2_656 4_565 ?
O6 Nd1 O2 130.36(9) 3_766 3_666 ?
O3 Nd1 O2 73.57(10) 2_656 3_666 ?
O4 Nd1 O2 106.14(10) 4_565 3_666 ?
O6 Nd1 O1 104.01(9) 3_766 . ?
O3 Nd1 O1 73.43(9) 2_656 . ?
O4 Nd1 O1 70.73(10) 4_565 . ?
O2 Nd1 O1 123.79(9) 3_666 . ?
O6 Nd1 O5 65.42(9) 3_766 . ?
O3 Nd1 O5 140.80(9) 2_656 . ?
O4 Nd1 O5 68.91(9) 4_565 . ?
O2 Nd1 O5 69.35(9) 3_666 . ?
O1 Nd1 O5 139.63(9) . . ?
O6 Nd1 O1W 71.87(10) 3_766 . ?
O3 Nd1 O1W 69.00(9) 2_656 . ?
O4 Nd1 O1W 120.27(9) 4_565 . ?
O2 Nd1 O1W 133.09(10) 3_666 . ?
O1 Nd1 O1W 70.48(9) . . ?
O5 Nd1 O1W 132.13(9) . . ?
O6 Nd1 N3 74.87(10) 3_766 3_767 ?
O3 Nd1 N3 82.28(10) 2_656 3_767 ?
O4 Nd1 N3 141.86(11) 4_565 3_767 ?
O2 Nd1 N3 76.17(10) 3_666 3_767 ?
O1 Nd1 N3 140.38(10) . 3_767 ?
O5 Nd1 N3 77.05(10) . 3_767 ?
O1W Nd1 N3 71.78(10) . 3_767 ?
O6 Nd1 O1 149.15(9) 3_766 3_666 ?
O3 Nd1 O1 71.24(9) 2_656 3_666 ?
O4 Nd1 O1 75.58(9) 4_565 3_666 ?
O2 Nd1 O1 50.09(8) 3_666 3_666 ?
O1 Nd1 O1 76.65(9) . 3_666 ?
O5 Nd1 O1 93.72(9) . 3_666 ?
O1W Nd1 O1 133.89(10) . 3_666 ?
N3 Nd1 O1 124.45(9) 3_767 3_666 ?
C1 O1 Nd1 150.5(3) . . ?
C1 O1 Nd1 88.0(2) . 3_666 ?
Nd1 O1 Nd1 103.35(9) . 3_666 ?
C1 O2 Nd1 98.9(2) . 3_666 ?
C8 O3 Nd1 131.5(2) . 2_646 ?
C8 O4 Nd1 131.8(3) . 4_566 ?
C11 O5 Nd1 119.5(2) . . ?
C11 O6 Nd1 120.8(2) . 3_766 ?
C10 N1 N2 109.0(3) . . ?
C10 N1 C6 130.3(3) . . ?
N2 N1 C6 120.6(3) . . ?
C9 N2 N1 103.0(3) . . ?
C10 N3 C9 102.2(3) . . ?
C10 N3 Nd1 127.4(3) . 3_767 ?
C9 N3 Nd1 129.8(3) . 3_767 ?
O2 C1 O1 120.7(3) . . ?
O2 C1 C2 119.1(3) . . ?
O1 C1 C2 120.1(3) . . ?
O2 C1 Nd1 56.33(19) . 3_666 ?
O1 C1 Nd1 66.18(19) . 3_666 ?
C2 C1 Nd1 162.2(3) . 3_666 ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 122.1(3) . . ?
C3 C2 C1 117.9(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C8 120.1(3) . . ?
C5 C4 C8 119.7(3) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 N1 119.2(3) . . ?
C7 C6 N1 120.0(3) . . ?
C2 C7 C6 119.7(3) . . ?
O4 C8 O3 125.1(3) . . ?
O4 C8 C4 117.8(3) . . ?
O3 C8 C4 117.0(3) . . ?
N2 C9 N3 115.0(4) . . ?
N1 C10 N3 110.8(3) . . ?
O5 C11 O6 126.8(3) . . ?
O5 C11 C11 115.9(5) . 3_766 ?
O6 C11 C11 117.3(4) . 3_766 ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_nw2365
_database_code_depnum_ccdc_archive 'CCDC 2014165'
loop_
_audit_author_name
_audit_author_address
'Fei Yuan'
;Shangluo University
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_vrf_PLAT430_nw2365              
;
PROBLEM:  Short Inter D...A Contact  O2       ..O4       .       2.82 Ang.  
                                             x,1/2-y,-1/2+z  =      4_565 Check 
RESPONSE: There is no hydrogen bonding between these two coordinated
carboxylate groups. This is a false alert.                                           
;

_audit_creation_date             2019-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C44 H28 Eu4 N12 O28)'
_chemical_formula_sum            'C22 H14 Eu2 N6 O14'
_chemical_formula_weight         890.31
_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                   9.5741(8)
_cell_length_b                   18.3271(15)
_cell_length_c                   6.7762(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.0570(10)
_cell_angle_gamma                90
_cell_volume                     1170.72(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.411
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    5.404
_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    2.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2262
_reflns_number_total             2374
_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         0.619
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.085
_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)+(0.0199P)²+1.6394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
;
_atom_sites_solution_hydrogens   difmap
_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 -0.30141(2) 0.03584(2) 0.10270(2) 0.01399(6) Uani 1 1 d . . . . .
O1 O 0.5215(2) 0.39845(12) 0.7468(4) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.3007(3) 0.43249(12) 0.6185(4) 0.0260(6) Uani 1 1 d . . . . .
O3 O 0.6313(2) 0.14165(13) 0.8874(4) 0.0264(6) Uani 1 1 d . . . . .
O4 O 0.4705(3) 0.05563(12) 0.8187(4) 0.0209(5) Uani 1 1 d . . . . .
O5 O -0.0739(2) -0.02073(12) 0.2122(4) 0.0212(5) Uani 1 1 d . . . . .
O6 O -0.1328(2) 0.05524(13) -0.1308(4) 0.0208(5) Uani 1 1 d . . . . .
O7 O -0.2688(3) 0.01763(14) 0.4774(4) 0.0278(6) Uani 1 1 d . . . . .
H7A H -0.208183 0.038569 0.568262 0.042 Uiso 1 1 d GR . . . .
H7B H -0.315800 -0.010771 0.542454 0.042 Uiso 1 1 d GR . . . .
N1 N 0.0410(3) 0.19689(14) 0.4299(4) 0.0174(6) Uani 1 1 d . . . . .
N2 N -0.0465(3) 0.24942(16) 0.3334(5) 0.0280(7) Uani 1 1 d . . . . .
N3 N -0.1435(3) 0.13845(15) 0.2706(5) 0.0227(6) Uani 1 1 d . . . . .
C1 C 0.3936(3) 0.38526(17) 0.6815(5) 0.0170(6) Uani 1 1 d . . . . .
C2 C 0.3485(3) 0.30627(16) 0.6674(5) 0.0141(6) Uani 1 1 d . . . . .
C3 C 0.2132(3) 0.28800(17) 0.5679(5) 0.0147(6) Uani 1 1 d . . . . .
H3 H 0.150(4) 0.323(2) 0.516(5) 0.017(9) Uiso 1 1 d . . . . .
C4 C 0.1768(3) 0.21521(17) 0.5414(5) 0.0159(6) Uani 1 1 d . . . . .
C5 C 0.2723(3) 0.16013(17) 0.6161(5) 0.0165(6) Uani 1 1 d . . . . .
H5 H 0.248(4) 0.115(2) 0.597(5) 0.017(9) Uiso 1 1 d . . . . .
C6 C 0.4061(3) 0.17862(17) 0.7151(5) 0.0152(6) Uani 1 1 d . . . . .
C7 C 0.4451(3) 0.25201(17) 0.7391(5) 0.0152(6) Uani 1 1 d . . . . .
H7 H 0.527(4) 0.265(2) 0.799(5) 0.018(9) Uiso 1 1 d . . . . .
C8 C 0.5097(3) 0.12216(17) 0.8089(5) 0.0161(6) Uani 1 1 d . . . . .
C9 C -0.0191(4) 0.13174(19) 0.3911(6) 0.0254(8) Uani 1 1 d . . . . .
H9 H 0.025(4) 0.090(2) 0.445(6) 0.036(12) Uiso 1 1 d . . . . .
C10 C -0.1545(4) 0.2113(2) 0.2429(6) 0.0256(8) Uani 1 1 d . . . . .
H10 H -0.230(5) 0.231(2) 0.171(7) 0.043(13) Uiso 1 1 d . . . . .
C11 C -0.0161(3) 0.02202(17) -0.0986(5) 0.0171(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.420(2) 4_465 ?
Eu1 O2 2.416(2) 2_545 ?
Eu1 O3 2.444(2) 1_454 ?
Eu1 O4 2.671(2) 1_454 ?
Eu1 O4 2.453(2) 3_556 ?
Eu1 O5 2.410(2) . ?
Eu1 O6 2.475(2) . ?
Eu1 O7 2.526(2) . ?
Eu1 N3 2.552(3) . ?
Eu1 C8 2.912(3) 1_454 ?
Eu1 C11 3.224(3) 3 ?
Eu1 C11 3.270(3) . ?
O1 Eu1 2.420(2) 4_666 ?
O1 C1 1.251(4) . ?
O2 Eu1 2.416(2) 2 ?
O2 C1 1.261(4) . ?
O3 Eu1 2.444(2) 1_656 ?
O3 C8 1.245(4) . ?
O4 Eu1 2.453(2) 3_556 ?
O4 Eu1 2.671(2) 1_656 ?
O4 C8 1.281(4) . ?
O5 C11 1.251(4) 3 ?
O6 C11 1.258(4) . ?
N1 N2 1.365(4) . ?
N1 C4 1.425(4) . ?
N1 C9 1.332(4) . ?
N2 C10 1.308(5) . ?
N3 C9 1.327(5) . ?
N3 C10 1.351(5) . ?
C1 C2 1.509(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.387(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.398(4) . ?
C6 C8 1.496(4) . ?
C8 Eu1 2.912(3) 1_656 ?
C11 Eu1 3.224(3) 3 ?
C11 O5 1.251(4) 3 ?
C11 C11 1.546(6) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 73.50(8) 4_465 1_454 ?
O1 Eu1 O4 71.39(8) 4_465 1_454 ?
O1 Eu1 O4 73.56(8) 4_465 3_556 ?
O1 Eu1 O6 140.12(8) 4_465 . ?
O1 Eu1 O7 68.45(8) 4_465 . ?
O1 Eu1 N3 81.70(9) 4_465 . ?
O1 Eu1 C8 67.06(9) 4_465 1_454 ?
O1 Eu1 C11 154.45(8) 4_465 . ?
O1 Eu1 C11 153.53(8) 4_465 3 ?
O2 Eu1 O1 135.93(8) 2_545 4_465 ?
O2 Eu1 O3 106.29(9) 2_545 1_454 ?
O2 Eu1 O4 75.53(8) 2_545 1_454 ?
O2 Eu1 O4 70.88(8) 2_545 3_556 ?
O2 Eu1 O6 69.09(8) 2_545 . ?
O2 Eu1 O7 120.45(9) 2_545 . ?
O2 Eu1 N3 142.04(9) 2_545 . ?
O2 Eu1 C8 94.04(9) 2_545 1_454 ?
O2 Eu1 C11 68.41(8) 2_545 3 ?
O2 Eu1 C11 65.62(8) 2_545 . ?
O3 Eu1 O4 123.83(8) 1_454 3_556 ?
O3 Eu1 O4 50.61(7) 1_454 1_454 ?
O3 Eu1 O6 68.76(8) 1_454 . ?
O3 Eu1 O7 132.71(9) 1_454 . ?
O3 Eu1 N3 75.84(9) 1_454 . ?
O3 Eu1 C8 24.98(8) 1_454 1_454 ?
O3 Eu1 C11 87.97(8) 1_454 . ?
O3 Eu1 C11 113.97(8) 1_454 3 ?
O4 Eu1 O4 76.21(8) 3_556 1_454 ?
O4 Eu1 O6 139.97(8) 3_556 . ?
O4 Eu1 O7 70.24(8) 3_556 . ?
O4 Eu1 N3 140.24(9) 3_556 . ?
O4 Eu1 C8 26.08(8) 1_454 1_454 ?
O4 Eu1 C8 99.51(8) 3_556 1_454 ?
O4 Eu1 C11 115.85(8) 3_556 3 ?
O4 Eu1 C11 131.98(8) 3_556 . ?
O4 Eu1 C11 133.78(8) 1_454 3 ?
O4 Eu1 C11 110.33(8) 1_454 . ?
O5 Eu1 O1 138.53(8) . 4_465 ?
O5 Eu1 O2 75.72(8) . 2_545 ?
O5 Eu1 O3 130.91(8) . 1_454 ?
O5 Eu1 O4 103.56(8) . 3_556 ?
O5 Eu1 O4 149.49(8) . 1_454 ?
O5 Eu1 O6 66.62(8) . . ?
O5 Eu1 O7 71.76(8) . . ?
O5 Eu1 N3 75.32(8) . . ?
O5 Eu1 C8 149.81(8) . 1_454 ?
O5 Eu1 C11 47.06(8) . . ?
O5 Eu1 C11 19.63(8) . 3 ?
O6 Eu1 O4 93.57(7) . 1_454 ?
O6 Eu1 O7 132.96(8) . . ?
O6 Eu1 N3 77.15(9) . . ?
O6 Eu1 C8 83.19(8) . 1_454 ?
O6 Eu1 C11 47.22(8) . 3 ?
O6 Eu1 C11 19.74(8) . . ?
O7 Eu1 O4 133.18(8) . 1_454 ?
O7 Eu1 N3 71.91(9) . . ?
O7 Eu1 C8 135.42(9) . 1_454 ?
O7 Eu1 C11 90.79(8) . 3 ?
O7 Eu1 C11 116.33(8) . . ?
N3 Eu1 O4 124.55(8) . 1_454 ?
N3 Eu1 C8 98.81(9) . 1_454 ?
N3 Eu1 C11 76.13(8) . 3 ?
N3 Eu1 C11 76.71(9) . . ?
C8 Eu1 C11 102.78(8) 1_454 . ?
C8 Eu1 C11 130.30(9) 1_454 3 ?
C11 Eu1 C11 27.53(11) 3 . ?
C1 O1 Eu1 131.7(2) . 4_666 ?
C1 O2 Eu1 132.1(2) . 2 ?
C8 O3 Eu1 99.0(2) . 1_656 ?
Eu1 O4 Eu1 103.79(8) 3_556 1_656 ?
C8 O4 Eu1 150.7(2) . 3_556 ?
C8 O4 Eu1 87.49(18) . 1_656 ?
C11 O5 Eu1 120.1(2) 3 . ?
C11 O6 Eu1 118.6(2) . . ?
N2 N1 C4 120.9(3) . . ?
C9 N1 N2 109.3(3) . . ?
C9 N1 C4 129.7(3) . . ?
C10 N2 N1 102.5(3) . . ?
C9 N3 Eu1 127.2(2) . . ?
C9 N3 C10 102.5(3) . . ?
C10 N3 Eu1 129.9(2) . . ?
O1 C1 O2 125.2(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 117.4(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 120.0(3) . . ?
C7 C2 C3 120.3(3) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 N1 118.8(3) . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 N1 120.1(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 C8 121.8(3) . . ?
C7 C6 C8 118.2(3) . . ?
C2 C7 C6 120.1(3) . . ?
O3 C8 Eu1 56.02(16) . 1_656 ?
O3 C8 O4 120.8(3) . . ?
O3 C8 C6 119.0(3) . . ?
O4 C8 Eu1 66.43(17) . 1_656 ?
O4 C8 C6 120.1(3) . . ?
C6 C8 Eu1 162.3(2) . 1_656 ?
N3 C9 N1 110.4(3) . . ?
N2 C10 N3 115.2(3) . . ?
Eu1 C11 Eu1 152.47(11) 3 . ?
O5 C11 Eu1 166.7(2) 3 . ?
O5 C11 Eu1 40.31(15) 3 3 ?
O5 C11 O6 126.1(3) 3 . ?
O5 C11 C11 117.9(4) 3 3 ?
O6 C11 Eu1 41.66(16) . . ?
O6 C11 Eu1 165.5(2) . 3 ?
O6 C11 C11 116.0(4) . 3 ?
C11 C11 Eu1 74.6(2) 3 . ?
C11 C11 Eu1 77.9(2) 3 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2014166'
loop_
_audit_author_name
_audit_author_address
'Fei Yuan'
;Shangluo University
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Nd2 (H2 O)2 (C10 H5 N2 O4)2 (C2 O4)'
_chemical_formula_sum            'C22 H14 N6 O14 Sm2'
_chemical_formula_weight         887.09

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   9.6045(10)
_cell_length_b                   18.370(2)
_cell_length_c                   6.7842(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.0762(18)
_cell_angle_gamma                90
_cell_volume                     1178.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2716
_cell_measurement_theta_min      3.0918
_cell_measurement_theta_max      26.4081

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.029
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3214
_exptl_absorpt_correction_T_max  0.4295
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6196
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2378
_reflns_number_gt                1987
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2378
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.69855(2) 0.53591(2) 0.60363(3) 0.01819(9) Uani 1 1 d . . . . .
O1 O 0.5296(3) 0.44390(16) 0.6823(5) 0.0255(7) Uani 1 1 d . . . . .
O2 O 0.3690(3) 0.35781(18) 0.6125(5) 0.0298(8) Uani 1 1 d . . . . .
O3 O 0.4792(3) 0.10126(17) 0.7522(5) 0.0269(7) Uani 1 1 d . . . . .
O4 O 0.6997(3) 0.06788(17) 0.8807(5) 0.0292(8) Uani 1 1 d . . . . .
O5 O 0.8685(3) 0.55568(17) 0.3699(5) 0.0259(7) Uani 1 1 d . . . . .
O6 O 1.0736(3) 0.52084(17) 0.2882(5) 0.0249(7) Uani 1 1 d . . . . .
O1W O 0.7321(4) 0.51701(19) 0.9801(5) 0.0314(8) Uani 1 1 d . . . . .
H1W1 H 0.6569 0.5265 1.0207 0.047 Uiso 1 1 d R U . . .
H1W2 H 0.7961 0.5445 1.0371 0.047 Uiso 1 1 d R U . . .
N1 N 0.9582(4) 0.3031(2) 1.0681(5) 0.0226(8) Uani 1 1 d . . . . .
N2 N 1.0457(4) 0.2506(2) 1.1655(6) 0.0321(10) Uani 1 1 d . . . . .
N3 N 1.1435(4) 0.3615(2) 1.2260(6) 0.0270(9) Uani 1 1 d . . . . .
C1 C 0.4907(5) 0.3775(2) 0.6922(6) 0.0203(9) Uani 1 1 d . . . . .
C2 C 0.5938(4) 0.3208(2) 0.7833(6) 0.0194(9) Uani 1 1 d . . . . .
C3 C 0.5547(5) 0.2479(2) 0.7602(6) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.4641 0.2355 0.6963 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6510(4) 0.1937(2) 0.8328(6) 0.0183(9) Uani 1 1 d . . . . .
C5 C 0.7857(4) 0.2123(2) 0.9307(6) 0.0184(9) Uani 1 1 d . . . . .
H5 H 0.8507 0.1761 0.9779 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8228(4) 0.2847(2) 0.9577(6) 0.0184(9) Uani 1 1 d . . . . .
C7 C 0.7284(5) 0.3396(2) 0.8836(6) 0.0218(10) Uani 1 1 d . . . . .
H7 H 0.7546 0.3883 0.9008 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6075(5) 0.1145(2) 0.8182(6) 0.0207(9) Uani 1 1 d . . . . .
C9 C 1.1542(5) 0.2886(3) 1.2546(7) 0.0276(11) Uani 1 1 d . . . . .
H9 H 1.2330 0.2670 1.3319 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0184(5) 0.3681(2) 1.1066(7) 0.0267(11) Uani 1 1 d . . . . .
H10 H 0.9786 0.4120 1.0571 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9835(5) 0.5219(2) 0.4006(6) 0.0187(9) Uani 1 1 d . . . . .


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 O6 2.420(3) 3_766 ?
Sm1 O3 2.428(3) 2_656 ?
Sm1 O4 2.435(3) 4_565 ?
Sm1 O2 2.459(3) 3_666 ?
Sm1 O1 2.465(3) . ?
Sm1 O5 2.493(3) . ?
Sm1 O1W 2.542(3) . ?
Sm1 N3 2.564(4) 3_767 ?
Sm1 O1 2.686(3) 3_666 ?
O1 C1 1.281(5) . ?
O1 Sm1 2.686(3) 3_666 ?
O2 C1 1.253(5) . ?
O2 Sm1 2.459(3) 3_666 ?
O3 C8 1.259(5) . ?
O3 Sm1 2.428(3) 2_646 ?
O4 C8 1.251(5) . ?
O4 Sm1 2.435(3) 4_566 ?
O5 C11 1.252(5) . ?
O6 C11 1.249(5) . ?
O6 Sm1 2.420(3) 3_766 ?
N1 C10 1.333(6) . ?
N1 N2 1.371(5) . ?
N1 C6 1.423(5) . ?
N2 C9 1.311(6) . ?
N3 C10 1.332(6) . ?
N3 C9 1.354(6) . ?
N3 Sm1 2.564(4) 3_767 ?
C1 C2 1.494(6) . ?
C2 C7 1.395(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.390(6) . ?
C4 C5 1.390(6) . ?
C4 C8 1.512(6) . ?
C5 C6 1.380(6) . ?
C6 C7 1.391(6) . ?
C11 C11 1.555(8) 3_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
O6 Sm1 O3 138.88(11) 3_766 2_656 ?
O6 Sm1 O4 75.46(11) 3_766 4_565 ?
O3 Sm1 O4 135.81(11) 2_656 4_565 ?
O6 Sm1 O2 130.78(11) 3_766 3_666 ?
O3 Sm1 O2 73.55(11) 2_656 3_666 ?
O4 Sm1 O2 106.30(12) 4_565 3_666 ?
O6 Sm1 O1 103.51(11) 3_766 . ?
O3 Sm1 O1 73.51(11) 2_656 . ?
O4 Sm1 O1 70.86(11) 4_565 . ?
O2 Sm1 O1 123.94(10) 3_666 . ?
O6 Sm1 O5 66.26(10) 3_766 . ?
O3 Sm1 O5 140.25(11) 2_656 . ?
O4 Sm1 O5 69.17(11) 4_565 . ?
O2 Sm1 O5 68.85(11) 3_666 . ?
O1 Sm1 O5 140.03(11) . . ?
O6 Sm1 O1W 71.79(11) 3_766 . ?
O3 Sm1 O1W 68.73(11) 2_656 . ?
O4 Sm1 O1W 120.24(11) 4_565 . ?
O2 Sm1 O1W 132.95(11) 3_666 . ?
O1 Sm1 O1W 70.20(11) . . ?
O5 Sm1 O1W 132.62(11) . . ?
O6 Sm1 N3 75.39(12) 3_766 3_767 ?
O3 Sm1 N3 81.79(12) 2_656 3_767 ?
O4 Sm1 N3 142.09(12) 4_565 3_767 ?
O2 Sm1 N3 76.04(12) 3_666 3_767 ?
O1 Sm1 N3 140.02(12) . 3_767 ?
O5 Sm1 N3 77.18(12) . 3_767 ?
O1W Sm1 N3 71.74(12) . 3_767 ?
O6 Sm1 O1 149.20(10) 3_766 3_666 ?
O3 Sm1 O1 71.35(10) 2_656 3_666 ?
O4 Sm1 O1 75.60(10) 4_565 3_666 ?
O2 Sm1 O1 50.44(10) 3_666 3_666 ?
O1 Sm1 O1 76.49(11) . 3_666 ?
O5 Sm1 O1 93.60(10) . 3_666 ?
O1W Sm1 O1 133.51(11) . 3_666 ?
N3 Sm1 O1 124.57(11) 3_767 3_666 ?
C1 O1 Sm1 150.9(3) . . ?
C1 O1 Sm1 87.8(3) . 3_666 ?
Sm1 O1 Sm1 103.51(11) . 3_666 ?
C1 O2 Sm1 99.0(3) . 3_666 ?
C8 O3 Sm1 131.7(3) . 2_646 ?
C8 O4 Sm1 131.8(3) . 4_566 ?
C11 O5 Sm1 118.6(3) . . ?
C11 O6 Sm1 120.5(3) . 3_766 ?
C10 N1 N2 109.1(4) . . ?
C10 N1 C6 129.9(4) . . ?
N2 N1 C6 120.9(4) . . ?
C9 N2 N1 102.6(4) . . ?
C10 N3 C9 102.5(4) . . ?
C10 N3 Sm1 127.3(3) . 3_767 ?
C9 N3 Sm1 129.7(3) . 3_767 ?
O2 C1 O1 120.7(4) . . ?
O2 C1 C2 118.6(4) . . ?
O1 C1 C2 120.5(4) . . ?
C7 C2 C3 120.1(4) . . ?
C7 C2 C1 121.3(4) . . ?
C3 C2 C1 118.5(4) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 C8 119.5(4) . . ?
C3 C4 C8 120.5(4) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 N1 119.3(4) . . ?
C7 C6 N1 119.7(4) . . ?
C2 C7 C6 119.1(4) . . ?
O4 C8 O3 125.4(4) . . ?
O4 C8 C4 117.7(4) . . ?
O3 C8 C4 116.8(4) . . ?
N2 C9 N3 115.2(4) . . ?
N3 C10 N1 110.6(4) . . ?
O6 C11 O5 126.2(4) . . ?
O6 C11 C11 117.6(5) . 3_766 ?
O5 C11 C11 116.1(5) . 3_766 ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.135

