# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536398'
_audit_update_record             
;
2017-03-07 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 N2 O9 Sm'
_chemical_formula_weight         674.78

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4782(6)
_cell_length_b                   15.1980(9)
_cell_length_c                   18.5232(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.600(3)
_cell_angle_gamma                90.00
_cell_volume                     2682.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5219
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.573

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35491
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4727
_reflns_number_gt                2959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4727
_refine_ls_number_parameters     362
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.49379(3) -0.134434(16) -0.127455(15) 0.02507(10) Uani 1 1 d . . .
O3 O 0.6259(3) -0.0792(2) 0.00682(18) 0.0306(9) Uani 1 1 d . . .
O5 O 0.6077(3) 0.0040(2) 0.10192(19) 0.0318(9) Uani 1 1 d . . .
O7 O -0.4063(3) 0.0518(2) -0.74556(18) 0.0390(10) Uani 1 1 d . . .
O4 O -0.4777(3) 0.2096(2) -0.40575(19) 0.0348(9) Uani 1 1 d . . .
O1 O -0.4015(4) 0.3064(2) -0.46729(19) 0.0420(10) Uani 1 1 d . . .
O2 O -0.2777(4) 0.0724(2) -0.38028(19) 0.0441(10) Uani 1 1 d . . .
O6 O -0.5000(3) 0.1833(2) -0.74583(18) 0.0416(10) Uani 1 1 d . . .
O8 O 0.2503(4) -0.1702(2) -0.2026(2) 0.0486(11) Uani 1 1 d . . .
N1 N 0.7503(4) -0.1956(3) -0.0783(2) 0.0348(11) Uani 1 1 d . . .
N2 N 0.6847(4) -0.0264(3) -0.1292(2) 0.0352(11) Uani 1 1 d . . .
C6 C 1.0636(6) -0.0304(5) -0.0848(3) 0.0559(17) Uani 1 1 d U . .
H6 H 1.1331 0.0064 -0.0866 0.067 Uiso 1 1 calc R . .
C9 C 0.7519(7) 0.1161(4) -0.1563(3) 0.0629(18) Uani 1 1 d U . .
H9 H 0.7262 0.1736 -0.1733 0.076 Uiso 1 1 calc R . .
C25 C -0.3894(5) 0.1562(3) -0.4969(3) 0.0235(13) Uani 1 1 d . . .
C26 C -0.4234(5) 0.2285(4) -0.4534(3) 0.0275(13) Uani 1 1 d . . .
C8 C 0.8851(7) 0.0878(5) -0.1351(3) 0.0613(18) Uani 1 1 d U . .
H8 H 0.9515 0.1265 -0.1380 0.074 Uiso 1 1 calc R . .
C3 C 1.0235(7) -0.2572(4) -0.0269(4) 0.0602(19) Uani 1 1 d U . .
H3 H 1.1145 -0.2788 -0.0097 0.072 Uiso 1 1 calc R . .
C28 C 0.5685(5) -0.0227(3) 0.0320(3) 0.0248(13) Uani 1 1 d . . .
C27 C -0.4379(5) 0.1136(4) -0.7100(3) 0.0345(15) Uani 1 1 d . . .
C23 C -0.3982(5) 0.1031(3) -0.6229(3) 0.0306(13) Uani 1 1 d . . .
C12 C 0.8537(5) -0.1430(4) -0.0796(3) 0.0335(13) Uani 1 1 d U . .
C24 C -0.4253(5) 0.1669(3) -0.5785(3) 0.0266(13) Uani 1 1 d . . .
H24 H -0.4688 0.2188 -0.6032 0.032 Uiso 1 1 calc R . .
C15 C -0.1205(5) -0.1320(3) -0.2785(3) 0.0395(13) Uani 1 1 d . . .
H15 H -0.1470 -0.1829 -0.2605 0.047 Uiso 1 1 calc R . .
C14 C 0.0169(5) -0.1213(3) -0.2683(3) 0.0275(12) Uani 1 1 d . . .
O9 O 0.0808(5) -0.2720(3) -0.2272(3) 0.0820(14) Uani 1 1 d U . .
H9A H 0.1469 -0.3062 -0.2161 0.123 Uiso 1 1 calc R . .
C22 C -0.3375(6) 0.0262(4) -0.5862(3) 0.0508(16) Uani 1 1 d . . .
H22 H -0.3230 -0.0187 -0.6161 0.061 Uiso 1 1 calc R . .
C7 C 0.9248(6) 0.0028(4) -0.1090(3) 0.0409(15) Uani 1 1 d U . .
C16 C -0.2190(5) -0.0668(4) -0.3155(3) 0.0415(15) Uani 1 1 d . . .
H16 H -0.3113 -0.0733 -0.3219 0.050 Uiso 1 1 calc R . .
C21 C -0.2975(6) 0.0135(4) -0.5060(3) 0.0536(17) Uani 1 1 d . . .
H21 H -0.2540 -0.0385 -0.4818 0.064 Uiso 1 1 calc R . .
C18 C -0.0412(6) 0.0202(4) -0.3304(3) 0.0491(16) Uani 1 1 d . . .
H18 H -0.0147 0.0721 -0.3471 0.059 Uiso 1 1 calc R . .
C20 C -0.3228(5) 0.0793(4) -0.4621(3) 0.0343(14) Uani 1 1 d . . .
C17 C -0.1780(6) 0.0071(4) -0.3426(3) 0.0344(14) Uani 1 1 d . . .
C13 C 0.1246(6) -0.1890(4) -0.2307(3) 0.0359(14) Uani 1 1 d U . .
C19 C 0.0570(5) -0.0446(4) -0.2930(3) 0.0438(15) Uani 1 1 d . . .
H19 H 0.1502 -0.0365 -0.2845 0.053 Uiso 1 1 calc R . .
C11 C 0.8203(6) -0.0541(4) -0.1067(3) 0.0342(14) Uani 1 1 d U . .
C1 C 0.7843(6) -0.2755(4) -0.0510(3) 0.0538(17) Uani 1 1 d . . .
H1 H 0.7143 -0.3117 -0.0490 0.065 Uiso 1 1 calc R . .
C10 C 0.6538(6) 0.0561(4) -0.1519(3) 0.0543(17) Uani 1 1 d U . .
H10 H 0.5624 0.0753 -0.1656 0.065 Uiso 1 1 calc R . .
C2 C 0.9204(7) -0.3095(4) -0.0245(4) 0.067(2) Uani 1 1 d U . .
H2 H 0.9398 -0.3669 -0.0057 0.080 Uiso 1 1 calc R . .
C5 C 1.0958(6) -0.1122(5) -0.0598(3) 0.0571(18) Uani 1 1 d U . .
H5 H 1.1874 -0.1318 -0.0450 0.068 Uiso 1 1 calc R . .
C4 C 0.9933(6) -0.1715(4) -0.0550(3) 0.0463(16) Uani 1 1 d U . .


_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 O5 2.388(3) 3_655 ?
Sm1 O8 2.406(4) . ?
Sm1 O3 2.437(3) . ?
Sm1 O4 2.472(3) 2_544 ?
Sm1 O7 2.481(3) 3_554 ?
Sm1 O6 2.488(3) 3_554 ?
Sm1 O1 2.497(3) 2_544 ?
Sm1 N2 2.599(4) . ?
Sm1 N1 2.623(4) . ?
Sm1 C27 2.835(5) 3_554 ?
Sm1 C26 2.837(5) 2_544 ?
O3 C28 1.246(5) . ?
O5 C28 1.252(5) . ?
O5 Sm1 2.388(3) 3_655 ?
O7 C27 1.267(5) . ?
O7 Sm1 2.481(3) 3_554 ?
O4 C26 1.266(5) . ?
O4 Sm1 2.472(3) 2_554 ?
O1 C26 1.253(5) . ?
O1 Sm1 2.497(3) 2_554 ?
O2 C20 1.391(5) . ?
O2 C17 1.399(5) . ?
O6 C27 1.275(5) . ?
O6 Sm1 2.488(3) 3_554 ?
O8 C13 1.231(6) . ?
N1 C1 1.306(6) . ?
N1 C12 1.354(6) . ?
N2 C10 1.319(6) . ?
N2 C11 1.369(6) . ?
C6 C5 1.320(7) . ?
C6 C7 1.423(7) . ?
C6 H6 0.9300 . ?
C9 C8 1.353(7) . ?
C9 C10 1.402(7) . ?
C9 H9 0.9300 . ?
C25 C20 1.376(6) . ?
C25 C24 1.406(6) . ?
C25 C26 1.491(6) . ?
C26 Sm1 2.837(5) 2_554 ?
C8 C7 1.382(7) . ?
C8 H8 0.9300 . ?
C3 C2 1.356(7) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9300 . ?
C28 C28 1.589(9) 3_655 ?
C27 C23 1.499(6) . ?
C27 Sm1 2.835(5) 3_554 ?
C23 C22 1.368(6) . ?
C23 C24 1.376(6) . ?
C12 C4 1.408(6) . ?
C12 C11 1.434(7) . ?
C24 H24 0.9300 . ?
C15 C14 1.381(6) . ?
C15 C16 1.389(6) . ?
C15 H15 0.9300 . ?
C14 C19 1.380(6) . ?
C14 C13 1.470(7) . ?
O9 C13 1.354(6) . ?
O9 H9A 0.8200 . ?
C22 C21 1.378(6) . ?
C22 H22 0.9300 . ?
C7 C11 1.409(6) . ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C21 C20 1.384(6) . ?
C21 H21 0.9300 . ?
C18 C17 1.370(6) . ?
C18 C19 1.385(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C1 C2 1.400(7) . ?
C1 H1 0.9300 . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C5 C4 1.433(7) . ?
C5 H5 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
O5 Sm1 O8 81.34(11) 3_655 . ?
O5 Sm1 O3 67.85(10) 3_655 . ?
O8 Sm1 O3 133.11(11) . . ?
O5 Sm1 O4 131.62(11) 3_655 2_544 ?
O8 Sm1 O4 76.19(11) . 2_544 ?
O3 Sm1 O4 98.32(11) . 2_544 ?
O5 Sm1 O7 75.43(11) 3_655 3_554 ?
O8 Sm1 O7 71.44(11) . 3_554 ?
O3 Sm1 O7 128.46(11) . 3_554 ?
O4 Sm1 O7 133.22(11) 2_544 3_554 ?
O5 Sm1 O6 128.55(11) 3_655 3_554 ?
O8 Sm1 O6 79.92(11) . 3_554 ?
O3 Sm1 O6 146.97(11) . 3_554 ?
O4 Sm1 O6 88.86(11) 2_544 3_554 ?
O7 Sm1 O6 53.21(11) 3_554 3_554 ?
O5 Sm1 O1 79.91(11) 3_655 2_544 ?
O8 Sm1 O1 72.39(11) . 2_544 ?
O3 Sm1 O1 68.18(10) . 2_544 ?
O4 Sm1 O1 52.65(11) 2_544 2_544 ?
O7 Sm1 O1 138.62(11) 3_554 2_544 ?
O6 Sm1 O1 136.51(11) 3_554 2_544 ?
O5 Sm1 N2 83.52(12) 3_655 . ?
O8 Sm1 N2 140.56(12) . . ?
O3 Sm1 N2 71.47(11) . . ?
O4 Sm1 N2 137.85(13) 2_544 . ?
O7 Sm1 N2 69.56(12) 3_554 . ?
O6 Sm1 N2 81.59(11) 3_554 . ?
O1 Sm1 N2 139.61(11) 2_544 . ?
O5 Sm1 N1 134.60(12) 3_655 . ?
O8 Sm1 N1 143.85(13) . . ?
O3 Sm1 N1 72.72(11) . . ?
O4 Sm1 N1 74.92(12) 2_544 . ?
O7 Sm1 N1 115.43(12) 3_554 . ?
O6 Sm1 N1 78.24(12) 3_554 . ?
O1 Sm1 N1 105.59(12) 2_544 . ?
N2 Sm1 N1 62.96(14) . . ?
O5 Sm1 C27 101.84(14) 3_655 3_554 ?
O8 Sm1 C27 73.16(13) . 3_554 ?
O3 Sm1 C27 145.45(12) . 3_554 ?
O4 Sm1 C27 111.48(14) 2_544 3_554 ?
O7 Sm1 C27 26.51(12) 3_554 3_554 ?
O6 Sm1 C27 26.72(12) 3_554 3_554 ?
O1 Sm1 C27 144.80(12) 2_544 3_554 ?
N2 Sm1 C27 74.68(13) . 3_554 ?
N1 Sm1 C27 97.90(14) . 3_554 ?
O5 Sm1 C26 105.64(14) 3_655 2_544 ?
O8 Sm1 C26 72.12(12) . 2_544 ?
O3 Sm1 C26 82.88(13) . 2_544 ?
O4 Sm1 C26 26.47(11) 2_544 2_544 ?
O7 Sm1 C26 142.91(12) 3_554 2_544 ?
O6 Sm1 C26 113.19(14) 3_554 2_544 ?
O1 Sm1 C26 26.19(12) 2_544 2_544 ?
N2 Sm1 C26 147.29(13) . 2_544 ?
N1 Sm1 C26 90.60(14) . 2_544 ?
C27 Sm1 C26 131.19(15) 3_554 2_544 ?
C28 O3 Sm1 117.5(3) . . ?
C28 O5 Sm1 119.5(3) . 3_655 ?
C27 O7 Sm1 92.5(3) . 3_554 ?
C26 O4 Sm1 93.1(3) . 2_554 ?
C26 O1 Sm1 92.2(3) . 2_554 ?
C20 O2 C17 116.3(4) . . ?
C27 O6 Sm1 92.0(3) . 3_554 ?
C13 O8 Sm1 170.8(4) . . ?
C1 N1 C12 117.6(5) . . ?
C1 N1 Sm1 122.6(4) . . ?
C12 N1 Sm1 119.7(3) . . ?
C10 N2 C11 118.4(5) . . ?
C10 N2 Sm1 121.0(4) . . ?
C11 N2 Sm1 120.6(3) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C9 C10 117.9(6) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C20 C25 C24 117.4(4) . . ?
C20 C25 C26 124.1(4) . . ?
C24 C25 C26 118.6(4) . . ?
O1 C26 O4 122.0(5) . . ?
O1 C26 C25 118.7(5) . . ?
O4 C26 C25 119.2(5) . . ?
O1 C26 Sm1 61.6(3) . 2_554 ?
O4 C26 Sm1 60.5(3) . 2_554 ?
C25 C26 Sm1 178.8(3) . 2_554 ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O3 C28 O5 127.5(4) . . ?
O3 C28 C28 116.6(6) . 3_655 ?
O5 C28 C28 115.9(6) . 3_655 ?
O7 C27 O6 122.2(5) . . ?
O7 C27 C23 117.7(5) . . ?
O6 C27 C23 120.1(5) . . ?
O7 C27 Sm1 61.0(3) . 3_554 ?
O6 C27 Sm1 61.3(2) . 3_554 ?
C23 C27 Sm1 176.2(3) . 3_554 ?
C22 C23 C24 118.3(4) . . ?
C22 C23 C27 119.3(5) . . ?
C24 C23 C27 122.3(5) . . ?
N1 C12 C4 123.0(5) . . ?
N1 C12 C11 118.8(5) . . ?
C4 C12 C11 118.2(5) . . ?
C23 C24 C25 122.1(4) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C19 C14 C15 119.8(5) . . ?
C19 C14 C13 117.9(5) . . ?
C15 C14 C13 122.2(5) . . ?
C13 O9 H9A 109.5 . . ?
C23 C22 C21 121.6(5) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C8 C7 C11 117.3(6) . . ?
C8 C7 C6 124.1(6) . . ?
C11 C7 C6 118.6(6) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C17 C18 C19 119.1(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C25 C20 C21 121.4(5) . . ?
C25 C20 O2 116.9(4) . . ?
C21 C20 O2 121.7(5) . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 O2 118.8(5) . . ?
C18 C17 O2 119.4(5) . . ?
O8 C13 O9 121.4(5) . . ?
O8 C13 C14 120.8(5) . . ?
O9 C13 C14 117.8(5) . . ?
C14 C19 C18 120.1(5) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N2 C11 C7 121.6(5) . . ?
N2 C11 C12 117.8(5) . . ?
C7 C11 C12 120.6(5) . . ?
N1 C1 C2 123.6(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
N2 C10 C9 123.2(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C3 C4 C12 116.9(6) . . ?
C3 C4 C5 123.6(6) . . ?
C12 C4 C5 119.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Sm1 O3 C28 14.0(3) 3_655 . . . ?
O8 Sm1 O3 C28 -38.8(4) . . . . ?
O4 Sm1 O3 C28 -117.7(3) 2_544 . . . ?
O7 Sm1 O3 C28 61.9(4) 3_554 . . . ?
O6 Sm1 O3 C28 141.5(3) 3_554 . . . ?
O1 Sm1 O3 C28 -73.6(3) 2_544 . . . ?
N2 Sm1 O3 C28 104.5(4) . . . . ?
N1 Sm1 O3 C28 171.0(4) . . . . ?
C27 Sm1 O3 C28 92.5(4) 3_554 . . . ?
C26 Sm1 O3 C28 -96.1(4) 2_544 . . . ?
O5 Sm1 O8 C13 -67(2) 3_655 . . . ?
O3 Sm1 O8 C13 -19(2) . . . . ?
O4 Sm1 O8 C13 70(2) 2_544 . . . ?
O7 Sm1 O8 C13 -144(2) 3_554 . . . ?
O6 Sm1 O8 C13 161(2) 3_554 . . . ?
O1 Sm1 O8 C13 15(2) 2_544 . . . ?
N2 Sm1 O8 C13 -136(2) . . . . ?
N1 Sm1 O8 C13 108(2) . . . . ?
C27 Sm1 O8 C13 -172(2) 3_554 . . . ?
C26 Sm1 O8 C13 43(2) 2_544 . . . ?
O5 Sm1 N1 C1 130.3(4) 3_655 . . . ?
O8 Sm1 N1 C1 -42.1(5) . . . . ?
O3 Sm1 N1 C1 99.8(4) . . . . ?
O4 Sm1 N1 C1 -4.1(4) 2_544 . . . ?
O7 Sm1 N1 C1 -135.2(4) 3_554 . . . ?
O6 Sm1 N1 C1 -96.1(4) 3_554 . . . ?
O1 Sm1 N1 C1 39.2(4) 2_544 . . . ?
N2 Sm1 N1 C1 177.4(4) . . . . ?
C27 Sm1 N1 C1 -114.3(4) 3_554 . . . ?
C26 Sm1 N1 C1 17.5(4) 2_544 . . . ?
O5 Sm1 N1 C12 -48.6(4) 3_655 . . . ?
O8 Sm1 N1 C12 138.9(3) . . . . ?
O3 Sm1 N1 C12 -79.1(3) . . . . ?
O4 Sm1 N1 C12 177.0(4) 2_544 . . . ?
O7 Sm1 N1 C12 45.9(4) 3_554 . . . ?
O6 Sm1 N1 C12 85.0(3) 3_554 . . . ?
O1 Sm1 N1 C12 -139.7(3) 2_544 . . . ?
N2 Sm1 N1 C12 -1.5(3) . . . . ?
C27 Sm1 N1 C12 66.8(3) 3_554 . . . ?
C26 Sm1 N1 C12 -161.5(3) 2_544 . . . ?
O5 Sm1 N2 C10 -29.8(4) 3_655 . . . ?
O8 Sm1 N2 C10 38.1(5) . . . . ?
O3 Sm1 N2 C10 -98.6(4) . . . . ?
O4 Sm1 N2 C10 179.6(3) 2_544 . . . ?
O7 Sm1 N2 C10 47.0(4) 3_554 . . . ?
O6 Sm1 N2 C10 100.8(4) 3_554 . . . ?
O1 Sm1 N2 C10 -95.9(4) 2_544 . . . ?
N1 Sm1 N2 C10 -178.2(4) . . . . ?
C27 Sm1 N2 C10 74.4(4) 3_554 . . . ?
C26 Sm1 N2 C10 -138.8(4) 2_544 . . . ?
O5 Sm1 N2 C11 150.3(3) 3_655 . . . ?
O8 Sm1 N2 C11 -141.8(3) . . . . ?
O3 Sm1 N2 C11 81.6(3) . . . . ?
O4 Sm1 N2 C11 -0.2(4) 2_544 . . . ?
O7 Sm1 N2 C11 -132.9(4) 3_554 . . . ?
O6 Sm1 N2 C11 -79.1(3) 3_554 . . . ?
O1 Sm1 N2 C11 84.2(4) 2_544 . . . ?
N1 Sm1 N2 C11 2.0(3) . . . . ?
C27 Sm1 N2 C11 -105.5(4) 3_554 . . . ?
C26 Sm1 N2 C11 41.3(5) 2_544 . . . ?
Sm1 O1 C26 O4 1.2(5) 2_554 . . . ?
Sm1 O1 C26 C25 178.7(4) 2_554 . . . ?
Sm1 O4 C26 O1 -1.2(5) 2_554 . . . ?
Sm1 O4 C26 C25 -178.7(4) 2_554 . . . ?
C20 C25 C26 O1 136.8(5) . . . . ?
C24 C25 C26 O1 -42.3(6) . . . . ?
C20 C25 C26 O4 -45.7(7) . . . . ?
C24 C25 C26 O4 135.3(5) . . . . ?
C20 C25 C26 Sm1 -119(20) . . . 2_554 ?
C24 C25 C26 Sm1 62(20) . . . 2_554 ?
C10 C9 C8 C7 -0.6(9) . . . . ?
Sm1 O3 C28 O5 168.1(4) . . . . ?
Sm1 O3 C28 C28 -13.5(6) . . . 3_655 ?
Sm1 O5 C28 O3 166.5(4) 3_655 . . . ?
Sm1 O5 C28 C28 -11.9(6) 3_655 . . 3_655 ?
Sm1 O7 C27 O6 3.4(5) 3_554 . . . ?
Sm1 O7 C27 C23 -176.0(4) 3_554 . . . ?
Sm1 O6 C27 O7 -3.4(5) 3_554 . . . ?
Sm1 O6 C27 C23 176.0(4) 3_554 . . . ?
O7 C27 C23 C22 -3.7(7) . . . . ?
O6 C27 C23 C22 176.9(5) . . . . ?
Sm1 C27 C23 C22 -73(6) 3_554 . . . ?
O7 C27 C23 C24 178.8(4) . . . . ?
O6 C27 C23 C24 -0.5(7) . . . . ?
Sm1 C27 C23 C24 110(6) 3_554 . . . ?
C1 N1 C12 C4 1.8(7) . . . . ?
Sm1 N1 C12 C4 -179.2(3) . . . . ?
C1 N1 C12 C11 -177.9(4) . . . . ?
Sm1 N1 C12 C11 1.1(6) . . . . ?
C22 C23 C24 C25 1.7(7) . . . . ?
C27 C23 C24 C25 179.2(4) . . . . ?
C20 C25 C24 C23 1.2(7) . . . . ?
C26 C25 C24 C23 -179.7(4) . . . . ?
C16 C15 C14 C19 1.8(7) . . . . ?
C16 C15 C14 C13 -179.0(4) . . . . ?
C24 C23 C22 C21 -3.3(8) . . . . ?
C27 C23 C22 C21 179.2(5) . . . . ?
C9 C8 C7 C11 1.1(8) . . . . ?
C9 C8 C7 C6 -179.0(5) . . . . ?
C5 C6 C7 C8 179.5(6) . . . . ?
C5 C6 C7 C11 -0.7(8) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C23 C22 C21 C20 1.8(9) . . . . ?
C24 C25 C20 C21 -2.7(7) . . . . ?
C26 C25 C20 C21 178.2(5) . . . . ?
C24 C25 C20 O2 175.0(4) . . . . ?
C26 C25 C20 O2 -4.1(7) . . . . ?
C22 C21 C20 C25 1.3(8) . . . . ?
C22 C21 C20 O2 -176.4(5) . . . . ?
C17 O2 C20 C25 -162.8(5) . . . . ?
C17 O2 C20 C21 14.9(7) . . . . ?
C15 C16 C17 C18 -3.3(8) . . . . ?
C15 C16 C17 O2 179.6(4) . . . . ?
C19 C18 C17 C16 2.9(8) . . . . ?
C19 C18 C17 O2 180.0(4) . . . . ?
C20 O2 C17 C16 -107.1(5) . . . . ?
C20 O2 C17 C18 75.7(6) . . . . ?
Sm1 O8 C13 O9 -77(2) . . . . ?
Sm1 O8 C13 C14 103(2) . . . . ?
C19 C14 C13 O8 19.3(7) . . . . ?
C15 C14 C13 O8 -159.9(5) . . . . ?
C19 C14 C13 O9 -161.5(5) . . . . ?
C15 C14 C13 O9 19.3(7) . . . . ?
C15 C14 C19 C18 -2.3(7) . . . . ?
C13 C14 C19 C18 178.5(5) . . . . ?
C17 C18 C19 C14 -0.1(8) . . . . ?
C10 N2 C11 C7 -1.4(7) . . . . ?
Sm1 N2 C11 C7 178.5(3) . . . . ?
C10 N2 C11 C12 177.8(4) . . . . ?
Sm1 N2 C11 C12 -2.3(6) . . . . ?
C8 C7 C11 N2 -0.1(7) . . . . ?
C6 C7 C11 N2 -180.0(4) . . . . ?
C8 C7 C11 C12 -179.3(4) . . . . ?
C6 C7 C11 C12 0.8(7) . . . . ?
N1 C12 C11 N2 0.8(6) . . . . ?
C4 C12 C11 N2 -178.9(4) . . . . ?
N1 C12 C11 C7 -180.0(4) . . . . ?
C4 C12 C11 C7 0.3(7) . . . . ?
C12 N1 C1 C2 -1.1(8) . . . . ?
Sm1 N1 C1 C2 179.9(4) . . . . ?
C11 N2 C10 C9 2.0(8) . . . . ?
Sm1 N2 C10 C9 -177.9(4) . . . . ?
C8 C9 C10 N2 -1.0(9) . . . . ?
C4 C3 C2 C1 0.1(10) . . . . ?
N1 C1 C2 C3 0.2(10) . . . . ?
C7 C6 C5 C4 -0.6(9) . . . . ?
C2 C3 C4 C12 0.5(9) . . . . ?
C2 C3 C4 C5 -179.7(5) . . . . ?
N1 C12 C4 C3 -1.5(7) . . . . ?
C11 C12 C4 C3 178.2(5) . . . . ?
N1 C12 C4 C5 178.7(4) . . . . ?
C11 C12 C4 C5 -1.5(7) . . . . ?
C6 C5 C4 C3 -178.0(6) . . . . ?
C6 C5 C4 C12 1.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1955579'
loop_
_audit_author_name
_audit_author_address
'qiwei xu'
;cun
China
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Dy N2 O9'
_chemical_formula_weight         686.93

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4150(4)
_cell_length_b                   15.1696(6)
_cell_length_c                   18.3689(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.362(2)
_cell_angle_gamma                90.00
_cell_volume                     2643.71(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4343
_cell_measurement_theta_min      2.832
_cell_measurement_theta_max      29.982

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4241
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34271
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4642
_reflns_number_gt                4043
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.6460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4642
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.007128(19) -0.367283(12) -0.126511(11) 0.02242(10) Uani 1 1 d . . .
O8 O -0.1078(3) -0.49507(19) -0.10190(17) 0.0305(7) Uani 1 1 d . . .
O4 O -0.0932(4) -0.0524(2) 0.24748(19) 0.0388(8) Uani 1 1 d . . .
O9 O -0.1268(3) -0.5787(2) -0.00712(17) 0.0308(7) Uani 1 1 d . . .
O6 O -0.0266(3) -0.21397(18) -0.09632(18) 0.0327(7) Uani 1 1 d . . .
O7 O -0.0977(4) -0.3099(2) -0.03117(19) 0.0388(8) Uani 1 1 d . . .
O1 O -0.7526(4) 0.1665(3) -0.3003(2) 0.0474(9) Uani 1 1 d . . .
O5 O -0.0017(4) -0.1836(2) 0.2486(2) 0.0417(8) Uani 1 1 d . . .
O3 O -0.2204(4) -0.0747(2) -0.11981(18) 0.0415(9) Uani 1 1 d . . .
N1 N 0.2457(4) -0.3045(2) -0.0778(2) 0.0322(9) Uani 1 1 d . . .
O2 O -0.5861(4) 0.2697(3) -0.2735(3) 0.0701(12) Uani 1 1 d U . .
H2 H -0.6552 0.3021 -0.2920 0.105 Uiso 1 1 calc R . .
C9 C -0.2012(6) -0.0151(3) 0.0066(3) 0.0520(15) Uani 1 1 d . . .
H9 H -0.2442 0.0371 -0.0180 0.062 Uiso 1 1 calc R . .
C13 C -0.1107(5) -0.1590(3) -0.0014(3) 0.0273(10) Uani 1 1 d . . .
C12 C -0.0755(4) -0.1694(3) 0.0791(3) 0.0283(10) Uani 1 1 d . . .
H12 H -0.0335 -0.2218 0.1038 0.034 Uiso 1 1 calc R . .
C23 C 0.5194(6) -0.2412(4) -0.0264(4) 0.0657(17) Uani 1 1 d . . .
H23 H 0.6105 -0.2191 -0.0092 0.079 Uiso 1 1 calc R . .
C24 C 0.4171(6) -0.1907(4) -0.0241(4) 0.0671(19) Uani 1 1 d . . .
H24 H 0.4366 -0.1334 -0.0047 0.080 Uiso 1 1 calc R . .
N2 N 0.1802(4) -0.4738(2) -0.1294(2) 0.0336(9) Uani 1 1 d . . .
C14 C -0.0621(5) -0.1145(3) 0.2120(3) 0.0320(11) Uani 1 1 d . . .
C15 C -0.0781(4) -0.2322(3) -0.0467(2) 0.0273(10) Uani 1 1 d . . .
C8 C -0.1777(5) -0.0813(3) -0.0384(3) 0.0326(11) Uani 1 1 d . . .
C21 C 0.5937(6) -0.3875(5) -0.0591(4) 0.0571(16) Uani 1 1 d . . .
H21 H 0.6860 -0.3681 -0.0432 0.069 Uiso 1 1 calc R . .
C2 C -0.6280(5) 0.1869(3) -0.2718(3) 0.0309(10) Uani 1 1 d U . .
C16 C 0.1496(6) -0.5570(4) -0.1525(3) 0.0509(14) Uani 1 1 d . . .
H16 H 0.0577 -0.5766 -0.1670 0.061 Uiso 1 1 calc R . .
C28 C -0.0679(4) -0.5210(3) -0.0313(2) 0.0218(9) Uani 1 1 d . . .
C17 C 0.2497(8) -0.6168(4) -0.1562(4) 0.0594(17) Uani 1 1 d . . .
H17 H 0.2245 -0.6748 -0.1723 0.071 Uiso 1 1 calc R . .
C4 C -0.2798(5) 0.0654(3) -0.1849(3) 0.0390(12) Uani 1 1 d . . .
H4 H -0.1871 0.0718 -0.1787 0.047 Uiso 1 1 calc R . .
C3 C -0.3784(5) 0.1305(3) -0.2213(3) 0.0368(12) Uani 1 1 d . . .
H3 H -0.3515 0.1820 -0.2388 0.044 Uiso 1 1 calc R . .
C25 C 0.2813(6) -0.2236(3) -0.0508(4) 0.0520(14) Uani 1 1 d . . .
H25 H 0.2111 -0.1865 -0.0497 0.062 Uiso 1 1 calc R . .
C5 C -0.5164(5) 0.1194(3) -0.2320(3) 0.0297(10) Uani 1 1 d . . .
C6 C -0.1007(5) -0.1046(3) 0.1242(3) 0.0341(11) Uani 1 1 d . . .
C26 C 0.3491(5) -0.3573(3) -0.0802(3) 0.0325(11) Uani 1 1 d . . .
C7 C -0.3218(5) -0.0092(3) -0.1578(3) 0.0334(11) Uani 1 1 d . . .
C22 C 0.4892(5) -0.3285(4) -0.0550(3) 0.0458(13) Uani 1 1 d . . .
C10 C -0.4583(6) -0.0228(3) -0.1691(3) 0.0452(13) Uani 1 1 d . . .
H10 H -0.4844 -0.0745 -0.1515 0.054 Uiso 1 1 calc R . .
C27 C 0.3150(5) -0.4467(3) -0.1070(3) 0.0334(11) Uani 1 1 d . . .
C18 C 0.3819(7) -0.5890(4) -0.1360(3) 0.0569(16) Uani 1 1 d . . .
H18 H 0.4485 -0.6276 -0.1395 0.068 Uiso 1 1 calc R . .
C11 C -0.1615(6) -0.0259(3) 0.0870(3) 0.0489(14) Uani 1 1 d . . .
H11 H -0.1753 0.0197 0.1169 0.059 Uiso 1 1 calc R . .
C19 C -0.5574(5) 0.0420(3) -0.2075(3) 0.0416(12) Uani 1 1 d . . .
H19 H -0.6513 0.0335 -0.2167 0.050 Uiso 1 1 calc R . .
C20 C 0.5598(6) -0.4700(5) -0.0857(3) 0.0545(16) Uani 1 1 d . . .
H20 H 0.6291 -0.5069 -0.0883 0.065 Uiso 1 1 calc R . .
C1A C 0.4211(6) -0.5026(4) -0.1098(3) 0.0446(14) 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
Dy1 O8 2.335(3) . ?
Dy1 O1 2.357(3) 2_444 ?
Dy1 O9 2.412(3) 3_545 ?
Dy1 O6 2.419(3) . ?
Dy1 O5 2.443(3) 4 ?
Dy1 O4 2.436(3) 4 ?
Dy1 O7 2.466(3) . ?
Dy1 N2 2.550(4) . ?
Dy1 N1 2.588(4) . ?
Dy1 C15 2.790(4) . ?
Dy1 C14 2.793(5) 4 ?
O8 C28 1.251(5) . ?
O4 C14 1.261(5) . ?
O4 Dy1 2.436(3) 4_556 ?
O9 C28 1.250(5) . ?
O9 Dy1 2.412(3) 3_545 ?
O6 C15 1.264(5) . ?
O7 C15 1.248(5) . ?
O1 C2 1.223(6) . ?
O1 Dy1 2.357(3) 2_454 ?
O5 C14 1.264(6) . ?
O5 Dy1 2.443(3) 4_556 ?
O3 C8 1.377(5) . ?
O3 C7 1.407(5) . ?
N1 C25 1.318(6) . ?
N1 C26 1.358(6) . ?
O2 C2 1.334(6) . ?
O2 H2 0.8200 . ?
C9 C11 1.370(7) . ?
C9 C8 1.385(6) . ?
C9 H9 0.9300 . ?
C13 C12 1.378(6) . ?
C13 C8 1.396(6) . ?
C13 C15 1.508(6) . ?
C12 C6 1.378(6) . ?
C12 H12 0.9300 . ?
C23 C24 1.325(9) . ?
C23 C22 1.412(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(7) . ?
C24 H24 0.9300 . ?
N2 C16 1.328(6) . ?
N2 C27 1.353(6) . ?
C14 C6 1.500(6) . ?
C14 Dy1 2.793(5) 4_556 ?
C21 C20 1.336(8) . ?
C21 C22 1.435(8) . ?
C21 H21 0.9300 . ?
C2 C5 1.495(6) . ?
C16 C17 1.404(8) . ?
C16 H16 0.9300 . ?
C28 C28 1.545(8) 3_545 ?
C17 C18 1.338(9) . ?
C17 H17 0.9300 . ?
C4 C3 1.382(7) . ?
C4 C7 1.378(7) . ?
C4 H4 0.9300 . ?
C3 C5 1.378(7) . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C5 C19 1.387(6) . ?
C6 C11 1.392(7) . ?
C26 C22 1.406(7) . ?
C26 C27 1.437(7) . ?
C7 C10 1.365(7) . ?
C10 C19 1.388(7) . ?
C10 H10 0.9300 . ?
C27 C1A 1.410(6) . ?
C18 C1A 1.398(8) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C20 C1A 1.414(8) . ?
C20 H20 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
O8 Dy1 O1 80.52(12) . 2_444 ?
O8 Dy1 O9 68.78(10) . 3_545 ?
O1 Dy1 O9 133.37(12) 2_444 3_545 ?
O8 Dy1 O6 131.83(10) . . ?
O1 Dy1 O6 75.63(12) 2_444 . ?
O9 Dy1 O6 99.30(10) 3_545 . ?
O8 Dy1 O5 129.07(11) . 4 ?
O1 Dy1 O5 79.96(13) 2_444 4 ?
O9 Dy1 O5 146.65(11) 3_545 4 ?
O6 Dy1 O5 87.02(11) . 4 ?
O8 Dy1 O4 75.54(10) . 4 ?
O1 Dy1 O4 71.24(12) 2_444 4 ?
O9 Dy1 O4 128.96(11) 3_545 4 ?
O6 Dy1 O4 131.74(11) . 4 ?
O5 Dy1 O4 53.68(11) 4 4 ?
O8 Dy1 O7 79.73(10) . . ?
O1 Dy1 O7 72.62(12) 2_444 . ?
O9 Dy1 O7 68.12(11) 3_545 . ?
O6 Dy1 O7 53.45(10) . . ?
O5 Dy1 O7 135.98(12) 4 . ?
O4 Dy1 O7 138.84(12) 4 . ?
O8 Dy1 N2 83.50(11) . . ?
O1 Dy1 N2 140.09(12) 2_444 . ?
O9 Dy1 N2 71.31(11) 3_545 . ?
O6 Dy1 N2 138.68(11) . . ?
O5 Dy1 N2 82.33(12) 4 . ?
O4 Dy1 N2 69.43(12) 4 . ?
O7 Dy1 N2 139.34(12) . . ?
O8 Dy1 N1 135.45(11) . . ?
O1 Dy1 N1 143.75(13) 2_444 . ?
O9 Dy1 N1 72.20(11) 3_545 . ?
O6 Dy1 N1 74.72(11) . . ?
O5 Dy1 N1 78.13(12) 4 . ?
O4 Dy1 N1 115.85(12) 4 . ?
O7 Dy1 N1 104.89(12) . . ?
N2 Dy1 N1 64.04(12) . . ?
O8 Dy1 C15 105.68(12) . . ?
O1 Dy1 C15 72.01(12) 2_444 . ?
O9 Dy1 C15 83.23(11) 3_545 . ?
O6 Dy1 C15 26.90(11) . . ?
O5 Dy1 C15 112.03(12) 4 . ?
O4 Dy1 C15 142.46(12) 4 . ?
O7 Dy1 C15 26.56(11) . . ?
N2 Dy1 C15 147.84(12) . . ?
N1 Dy1 C15 90.02(12) . . ?
O8 Dy1 C14 102.23(12) . 4 ?
O1 Dy1 C14 73.20(13) 2_444 4 ?
O9 Dy1 C14 145.73(12) 3_545 4 ?
O6 Dy1 C14 109.79(12) . 4 ?
O5 Dy1 C14 26.89(12) 4 4 ?
O4 Dy1 C14 26.81(12) 4 4 ?
O7 Dy1 C14 144.91(12) . 4 ?
N2 Dy1 C14 74.87(13) . 4 ?
N1 Dy1 C14 97.91(13) . 4 ?
C15 Dy1 C14 130.37(13) . 4 ?
C28 O8 Dy1 118.5(3) . . ?
C14 O4 Dy1 92.6(3) . 4_556 ?
C28 O9 Dy1 115.9(3) . 3_545 ?
C15 O6 Dy1 93.2(3) . . ?
C15 O7 Dy1 91.4(3) . . ?
C2 O1 Dy1 171.5(3) . 2_454 ?
C14 O5 Dy1 92.2(3) . 4_556 ?
C8 O3 C7 115.5(3) . . ?
C25 N1 C26 117.2(4) . . ?
C25 N1 Dy1 124.1(3) . . ?
C26 N1 Dy1 118.6(3) . . ?
C2 O2 H2 109.5 . . ?
C11 C9 C8 120.5(5) . . ?
C11 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C12 C13 C8 118.5(4) . . ?
C12 C13 C15 119.2(4) . . ?
C8 C13 C15 122.3(4) . . ?
C6 C12 C13 122.1(4) . . ?
C6 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C16 N2 C27 117.8(4) . . ?
C16 N2 Dy1 121.6(3) . . ?
C27 N2 Dy1 120.5(3) . . ?
O4 C14 O5 121.5(4) . . ?
O4 C14 C6 118.0(4) . . ?
O5 C14 C6 120.6(4) . . ?
O4 C14 Dy1 60.6(2) . 4_556 ?
O5 C14 Dy1 60.9(2) . 4_556 ?
C6 C14 Dy1 176.6(3) . 4_556 ?
O7 C15 O6 122.0(4) . . ?
O7 C15 C13 118.2(4) . . ?
O6 C15 C13 119.7(4) . . ?
O7 C15 Dy1 62.1(2) . . ?
O6 C15 Dy1 60.0(2) . . ?
C13 C15 Dy1 177.8(3) . . ?
O3 C8 C9 122.5(4) . . ?
O3 C8 C13 117.6(4) . . ?
C9 C8 C13 119.9(4) . . ?
C20 C21 C22 120.8(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
O1 C2 O2 121.9(4) . . ?
O1 C2 C5 120.6(4) . . ?
O2 C2 C5 117.4(4) . . ?
N2 C16 C17 123.0(6) . . ?
N2 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
O9 C28 O8 125.9(4) . . ?
O9 C28 C28 117.2(4) . 3_545 ?
O8 C28 C28 116.9(4) . 3_545 ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C3 C4 C7 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C7 C4 H4 120.7 . . ?
C5 C3 C4 120.3(4) . . ?
C5 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N1 C25 C24 123.8(5) . . ?
N1 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C3 C5 C19 120.0(4) . . ?
C3 C5 C2 122.7(4) . . ?
C19 C5 C2 117.3(4) . . ?
C12 C6 C11 118.5(4) . . ?
C12 C6 C14 122.8(4) . . ?
C11 C6 C14 118.7(4) . . ?
N1 C26 C22 122.3(5) . . ?
N1 C26 C27 118.7(4) . . ?
C22 C26 C27 118.9(5) . . ?
C10 C7 C4 122.4(4) . . ?
C10 C7 O3 119.3(4) . . ?
C4 C7 O3 118.3(4) . . ?
C26 C22 C23 117.1(5) . . ?
C26 C22 C21 119.6(6) . . ?
C23 C22 C21 123.2(5) . . ?
C7 C10 C19 118.6(5) . . ?
C7 C10 H10 120.7 . . ?
C19 C10 H10 120.7 . . ?
N2 C27 C1A 122.5(5) . . ?
N2 C27 C26 118.0(4) . . ?
C1A C27 C26 119.5(5) . . ?
C17 C18 C1A 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C1A C18 H18 119.6 . . ?
C9 C11 C6 120.4(4) . . ?
C9 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C5 C19 C10 120.0(5) . . ?
C5 C19 H19 120.0 . . ?
C10 C19 H19 120.0 . . ?
C21 C20 C1A 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C1A C20 H20 119.2 . . ?
C18 C1A C27 117.0(5) . . ?
C18 C1A C20 123.4(5) . . ?
C27 C1A C20 119.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Dy1 O8 C28 -130.2(3) 2_444 . . . ?
O9 Dy1 O8 C28 14.0(3) 3_545 . . . ?
O6 Dy1 O8 C28 -69.4(3) . . . . ?
O5 Dy1 O8 C28 161.1(3) 4 . . . ?
O4 Dy1 O8 C28 156.8(3) 4 . . . ?
O7 Dy1 O8 C28 -56.3(3) . . . . ?
N2 Dy1 O8 C28 86.5(3) . . . . ?
N1 Dy1 O8 C28 44.5(4) . . . . ?
C15 Dy1 O8 C28 -62.1(3) . . . . ?
C14 Dy1 O8 C28 159.4(3) 4 . . . ?
O8 Dy1 O6 C15 15.7(3) . . . . ?
O1 Dy1 O6 C15 78.5(3) 2_444 . . . ?
O9 Dy1 O6 C15 -54.1(2) 3_545 . . . ?
O5 Dy1 O6 C15 158.9(3) 4 . . . ?
O4 Dy1 O6 C15 126.2(2) 4 . . . ?
O7 Dy1 O6 C15 -0.3(2) . . . . ?
N2 Dy1 O6 C15 -126.3(3) . . . . ?
N1 Dy1 O6 C15 -122.6(3) . . . . ?
C14 Dy1 O6 C15 144.3(2) 4 . . . ?
O8 Dy1 O7 C15 -167.6(3) . . . . ?
O1 Dy1 O7 C15 -84.4(3) 2_444 . . . ?
O9 Dy1 O7 C15 121.3(3) 3_545 . . . ?
O6 Dy1 O7 C15 0.3(2) . . . . ?
O5 Dy1 O7 C15 -30.3(3) 4 . . . ?
O4 Dy1 O7 C15 -113.9(3) 4 . . . ?
N2 Dy1 O7 C15 125.2(3) . . . . ?
N1 Dy1 O7 C15 57.9(3) . . . . ?
C14 Dy1 O7 C15 -70.9(3) 4 . . . ?
O8 Dy1 N1 C25 -130.8(4) . . . . ?
O1 Dy1 N1 C25 40.4(5) 2_444 . . . ?
O9 Dy1 N1 C25 -101.0(4) 3_545 . . . ?
O6 Dy1 N1 C25 4.2(4) . . . . ?
O5 Dy1 N1 C25 94.4(4) 4 . . . ?
O4 Dy1 N1 C25 133.6(4) 4 . . . ?
O7 Dy1 N1 C25 -40.4(4) . . . . ?
N2 Dy1 N1 C25 -178.4(5) . . . . ?
C15 Dy1 N1 C25 -18.2(4) . . . . ?
C14 Dy1 N1 C25 112.7(4) 4 . . . ?
O8 Dy1 N1 C26 49.6(4) . . . . ?
O1 Dy1 N1 C26 -139.2(3) 2_444 . . . ?
O9 Dy1 N1 C26 79.4(3) 3_545 . . . ?
O6 Dy1 N1 C26 -175.3(4) . . . . ?
O5 Dy1 N1 C26 -85.2(3) 4 . . . ?
O4 Dy1 N1 C26 -45.9(4) 4 . . . ?
O7 Dy1 N1 C26 140.0(3) . . . . ?
N2 Dy1 N1 C26 2.0(3) . . . . ?
C15 Dy1 N1 C26 162.3(3) . . . . ?
C14 Dy1 N1 C26 -66.9(3) 4 . . . ?
C8 C13 C12 C6 -2.0(7) . . . . ?
C15 C13 C12 C6 179.1(4) . . . . ?
C22 C23 C24 C25 -0.9(10) . . . . ?
O8 Dy1 N2 C16 29.7(4) . . . . ?
O1 Dy1 N2 C16 -37.1(5) 2_444 . . . ?
O9 Dy1 N2 C16 99.4(4) 3_545 . . . ?
O6 Dy1 N2 C16 -177.8(3) . . . . ?
O5 Dy1 N2 C16 -101.3(4) 4 . . . ?
O4 Dy1 N2 C16 -47.3(4) 4 . . . ?
O7 Dy1 N2 C16 95.6(4) . . . . ?
N1 Dy1 N2 C16 178.2(4) . . . . ?
C15 Dy1 N2 C16 138.9(4) . . . . ?
C14 Dy1 N2 C16 -74.9(4) 4 . . . ?
O8 Dy1 N2 C27 -150.3(3) . . . . ?
O1 Dy1 N2 C27 143.0(3) 2_444 . . . ?
O9 Dy1 N2 C27 -80.5(3) 3_545 . . . ?
O6 Dy1 N2 C27 2.2(4) . . . . ?
O5 Dy1 N2 C27 78.8(3) 4 . . . ?
O4 Dy1 N2 C27 132.8(3) 4 . . . ?
O7 Dy1 N2 C27 -84.3(4) . . . . ?
N1 Dy1 N2 C27 -1.7(3) . . . . ?
C15 Dy1 N2 C27 -41.0(4) . . . . ?
C14 Dy1 N2 C27 105.2(3) 4 . . . ?
Dy1 O4 C14 O5 -2.7(5) 4_556 . . . ?
Dy1 O4 C14 C6 176.6(4) 4_556 . . . ?
Dy1 O5 C14 O4 2.7(5) 4_556 . . . ?
Dy1 O5 C14 C6 -176.5(4) 4_556 . . . ?
Dy1 O7 C15 O6 -0.6(4) . . . . ?
Dy1 O7 C15 C13 -177.6(3) . . . . ?
Dy1 O6 C15 O7 0.6(4) . . . . ?
Dy1 O6 C15 C13 177.5(3) . . . . ?
C12 C13 C15 O7 40.2(6) . . . . ?
C8 C13 C15 O7 -138.7(5) . . . . ?
C12 C13 C15 O6 -136.9(4) . . . . ?
C8 C13 C15 O6 44.3(6) . . . . ?
C12 C13 C15 Dy1 -57(9) . . . . ?
C8 C13 C15 Dy1 124(9) . . . . ?
O8 Dy1 C15 O7 12.7(3) . . . . ?
O1 Dy1 C15 O7 87.0(3) 2_444 . . . ?
O9 Dy1 C15 O7 -53.0(3) 3_545 . . . ?
O6 Dy1 C15 O7 -179.4(4) . . . . ?
O5 Dy1 C15 O7 157.8(3) 4 . . . ?
O4 Dy1 C15 O7 99.2(3) 4 . . . ?
N2 Dy1 C15 O7 -90.3(3) . . . . ?
N1 Dy1 C15 O7 -125.1(3) . . . . ?
C14 Dy1 C15 O7 134.5(3) 4 . . . ?
O8 Dy1 C15 O6 -167.9(2) . . . . ?
O1 Dy1 C15 O6 -93.6(3) 2_444 . . . ?
O9 Dy1 C15 O6 126.4(2) 3_545 . . . ?
O5 Dy1 C15 O6 -22.8(3) 4 . . . ?
O4 Dy1 C15 O6 -81.4(3) 4 . . . ?
O7 Dy1 C15 O6 179.4(4) . . . . ?
N2 Dy1 C15 O6 89.1(3) . . . . ?
N1 Dy1 C15 O6 54.3(2) . . . . ?
C14 Dy1 C15 O6 -46.1(3) 4 . . . ?
O8 Dy1 C15 C13 111(9) . . . . ?
O1 Dy1 C15 C13 -175(9) 2_444 . . . ?
O9 Dy1 C15 C13 45(9) 3_545 . . . ?
O6 Dy1 C15 C13 -81(9) . . . . ?
O5 Dy1 C15 C13 -104(9) 4 . . . ?
O4 Dy1 C15 C13 -162(9) 4 . . . ?
O7 Dy1 C15 C13 98(9) . . . . ?
N2 Dy1 C15 C13 8(9) . . . . ?
N1 Dy1 C15 C13 -27(9) . . . . ?
C14 Dy1 C15 C13 -127(9) 4 . . . ?
C7 O3 C8 C9 -16.9(7) . . . . ?
C7 O3 C8 C13 162.0(4) . . . . ?
C11 C9 C8 O3 177.6(5) . . . . ?
C11 C9 C8 C13 -1.3(8) . . . . ?
C12 C13 C8 O3 -175.7(4) . . . . ?
C15 C13 C8 O3 3.1(7) . . . . ?
C12 C13 C8 C9 3.2(7) . . . . ?
C15 C13 C8 C9 -178.0(5) . . . . ?
Dy1 O1 C2 O2 66(3) 2_454 . . . ?
Dy1 O1 C2 C5 -115(2) 2_454 . . . ?
C27 N2 C16 C17 -1.3(8) . . . . ?
Dy1 N2 C16 C17 178.8(4) . . . . ?
Dy1 O9 C28 O8 167.4(3) 3_545 . . . ?
Dy1 O9 C28 C28 -11.5(6) 3_545 . . 3_545 ?
Dy1 O8 C28 O9 167.5(3) . . . . ?
Dy1 O8 C28 C28 -13.6(6) . . . 3_545 ?
N2 C16 C17 C18 -0.5(9) . . . . ?
C7 C4 C3 C5 -1.7(8) . . . . ?
C26 N1 C25 C24 -1.0(8) . . . . ?
Dy1 N1 C25 C24 179.4(5) . . . . ?
C23 C24 C25 N1 1.3(11) . . . . ?
C4 C3 C5 C19 -1.2(8) . . . . ?
C4 C3 C5 C2 -179.3(5) . . . . ?
O1 C2 C5 C3 159.3(5) . . . . ?
O2 C2 C5 C3 -21.9(7) . . . . ?
O1 C2 C5 C19 -18.8(7) . . . . ?
O2 C2 C5 C19 159.9(5) . . . . ?
C13 C12 C6 C11 -1.1(7) . . . . ?
C13 C12 C6 C14 -179.5(4) . . . . ?
O4 C14 C6 C12 -178.0(4) . . . . ?
O5 C14 C6 C12 1.2(7) . . . . ?
Dy1 C14 C6 C12 -114(6) 4_556 . . . ?
O4 C14 C6 C11 3.5(7) . . . . ?
O5 C14 C6 C11 -177.2(5) . . . . ?
Dy1 C14 C6 C11 67(6) 4_556 . . . ?
C25 N1 C26 C22 0.3(7) . . . . ?
Dy1 N1 C26 C22 179.9(4) . . . . ?
C25 N1 C26 C27 178.2(5) . . . . ?
Dy1 N1 C26 C27 -2.2(6) . . . . ?
C3 C4 C7 C10 3.2(8) . . . . ?
C3 C4 C7 O3 -179.2(4) . . . . ?
C8 O3 C7 C10 -74.8(6) . . . . ?
C8 O3 C7 C4 107.6(5) . . . . ?
N1 C26 C22 C23 0.1(7) . . . . ?
C27 C26 C22 C23 -177.8(5) . . . . ?
N1 C26 C22 C21 -179.9(5) . . . . ?
C27 C26 C22 C21 2.2(7) . . . . ?
C24 C23 C22 C26 0.2(9) . . . . ?
C24 C23 C22 C21 -179.8(6) . . . . ?
C20 C21 C22 C26 -0.9(8) . . . . ?
C20 C21 C22 C23 179.0(5) . . . . ?
C4 C7 C10 C19 -1.8(8) . . . . ?
O3 C7 C10 C19 -179.3(4) . . . . ?
C16 N2 C27 C1A 1.9(7) . . . . ?
Dy1 N2 C27 C1A -178.2(3) . . . . ?
C16 N2 C27 C26 -178.6(4) . . . . ?
Dy1 N2 C27 C26 1.3(5) . . . . ?
N1 C26 C27 N2 0.6(6) . . . . ?
C22 C26 C27 N2 178.6(4) . . . . ?
N1 C26 C27 C1A -179.9(4) . . . . ?
C22 C26 C27 C1A -1.9(7) . . . . ?
C16 C17 C18 C1A 1.7(9) . . . . ?
C8 C9 C11 C6 -1.9(9) . . . . ?
C12 C6 C11 C9 3.0(8) . . . . ?
C14 C6 C11 C9 -178.5(5) . . . . ?
C3 C5 C19 C10 2.7(8) . . . . ?
C2 C5 C19 C10 -179.1(5) . . . . ?
C7 C10 C19 C5 -1.2(8) . . . . ?
C22 C21 C20 C1A -0.6(9) . . . . ?
C17 C18 C1A C27 -1.0(8) . . . . ?
C17 C18 C1A C20 178.2(6) . . . . ?
N2 C27 C1A C18 -0.8(7) . . . . ?
C26 C27 C1A C18 179.7(4) . . . . ?
N2 C27 C1A C20 179.9(4) . . . . ?
C26 C27 C1A C20 0.4(7) . . . . ?
C21 C20 C1A C18 -178.4(5) . . . . ?
C21 C20 C1A C27 0.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.222

####################################################################### 
# 
# 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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1955575'
loop_
_audit_author_name
_audit_author_address
'qiwei xu'
;cun
China
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Gd N2 O9'
_chemical_formula_weight         681.68

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4591(4)
_cell_length_b                   15.2111(6)
_cell_length_c                   18.4571(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.593(2)
_cell_angle_gamma                90.00
_cell_volume                     2670.05(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      3.164
_cell_measurement_theta_max      27.157

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41392
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.59
_reflns_number_total             6175
_reflns_number_gt                4987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+1.0840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6175
_refine_ls_number_parameters     365
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.005735(17) -0.366441(11) -0.126653(10) 0.02260(7) Uani 1 1 d . . .
O8 O 0.1270(3) -0.42179(16) 0.00760(15) 0.0305(6) Uani 1 1 d . . .
C25 C -0.8889(4) -0.6580(2) -0.4980(2) 0.0260(8) Uani 1 1 d . . .
O9 O 0.1072(3) -0.50506(17) 0.10179(15) 0.0310(6) Uani 1 1 d . . .
O7 O -0.9085(3) -0.55216(19) -0.74657(16) 0.0388(7) Uani 1 1 d . . .
O3 O -0.7778(3) -0.57436(18) -0.38059(16) 0.0431(8) Uani 1 1 d . . .
N1 N 0.2492(3) -0.3044(2) -0.0767(2) 0.0335(8) Uani 1 1 d . . .
C2 C 0.0676(4) -0.4788(2) 0.0319(2) 0.0245(7) Uani 1 1 d . . .
C26 C -0.9236(4) -0.7301(3) -0.4529(2) 0.0278(8) Uani 1 1 d . . .
O5 O -0.9030(3) -0.80752(17) -0.46875(17) 0.0406(7) Uani 1 1 d . . .
O4 O -0.9752(3) -0.71205(16) -0.40433(16) 0.0338(6) Uani 1 1 d . . .
C27 C -0.9385(4) -0.6141(3) -0.7107(2) 0.0338(9) Uani 1 1 d . . .
C23 C -0.8996(4) -0.6037(3) -0.6240(2) 0.0333(9) Uani 1 1 d . . .
O6 O -1.0002(3) -0.68327(19) -0.74707(17) 0.0428(7) Uani 1 1 d . . .
C24 C -0.9259(4) -0.6689(3) -0.5795(2) 0.0297(8) Uani 1 1 d . . .
H24 H -0.9690 -0.7209 -0.6043 0.036 Uiso 1 1 calc R . .
C12 C 0.3526(4) -0.3561(3) -0.0791(2) 0.0325(9) Uani 1 1 d . . .
N18 N 0.1844(3) -0.4730(2) -0.1284(2) 0.0354(8) Uani 1 1 d . . .
C11 C 0.3174(4) -0.4453(3) -0.1069(2) 0.0332(9) Uani 1 1 d . . .
O1 O -0.2475(3) -0.3321(2) -0.20151(19) 0.0475(8) Uani 1 1 d . . .
C15 C -0.6209(4) -0.3698(2) -0.2791(3) 0.0384(10) Uani 1 1 d . . .
H15 H -0.6475 -0.3186 -0.2615 0.046 Uiso 1 1 calc R . .
C14 C -0.4822(4) -0.3807(2) -0.2683(2) 0.0299(9) Uani 1 1 d . . .
C16 C -0.7190(4) -0.4342(3) -0.3156(3) 0.0415(10) Uani 1 1 d . . .
H16 H -0.8116 -0.4276 -0.3222 0.050 Uiso 1 1 calc R . .
C22 C -0.8373(5) -0.5265(3) -0.5862(3) 0.0523(13) Uani 1 1 d . . .
H22 H -0.8222 -0.4813 -0.6157 0.063 Uiso 1 1 calc R . .
C13 C -0.3718(4) -0.3126(2) -0.2295(2) 0.0306(9) Uani 1 1 d U . .
O2 O -0.4150(4) -0.2305(2) -0.2279(2) 0.0701(11) Uani 1 1 d DU . .
C20 C -0.8225(4) -0.5808(3) -0.4614(2) 0.0342(9) Uani 1 1 d . . .
C1 C 0.2848(5) -0.2237(3) -0.0491(3) 0.0523(12) Uani 1 1 d . . .
H1 H 0.2148 -0.1871 -0.0475 0.063 Uiso 1 1 calc R . .
C18 C -0.5402(5) -0.5226(3) -0.3302(3) 0.0461(11) Uani 1 1 d . . .
H18 H -0.5140 -0.5745 -0.3470 0.055 Uiso 1 1 calc R . .
C19 C -0.4412(4) -0.4574(3) -0.2925(3) 0.0432(11) Uani 1 1 d . . .
H19 H -0.3477 -0.4655 -0.2836 0.052 Uiso 1 1 calc R . .
C17 C -0.6772(4) -0.5088(3) -0.3421(2) 0.0351(9) Uani 1 1 d . . .
C5 C 0.5962(5) -0.3857(4) -0.0590(3) 0.0583(14) Uani 1 1 d . . .
H5 H 0.6880 -0.3661 -0.0435 0.070 Uiso 1 1 calc R . .
C7 C 0.4249(5) -0.5009(3) -0.1088(3) 0.0431(11) Uani 1 1 d . . .
C21 C -0.7975(5) -0.5152(3) -0.5059(3) 0.0520(13) Uani 1 1 d . . .
H21 H -0.7535 -0.4634 -0.4814 0.062 Uiso 1 1 calc R . .
C3 C 0.4207(5) -0.1902(4) -0.0221(4) 0.0693(17) Uani 1 1 d . . .
H3 H 0.4401 -0.1333 -0.0023 0.083 Uiso 1 1 calc R . .
C4 C 0.4919(4) -0.3272(3) -0.0544(3) 0.0461(11) Uani 1 1 d . . .
C10 C 0.1546(5) -0.5564(3) -0.1507(3) 0.0505(12) Uani 1 1 d . . .
H10 H 0.0636 -0.5765 -0.1640 0.061 Uiso 1 1 calc R . .
C8 C 0.3865(6) -0.5866(3) -0.1344(3) 0.0583(14) Uani 1 1 d . . .
H8 H 0.4533 -0.6251 -0.1374 0.070 Uiso 1 1 calc R . .
C6 C 0.5627(5) -0.4679(4) -0.0854(3) 0.0572(14) Uani 1 1 d . . .
H6 H 0.6317 -0.5044 -0.0884 0.069 Uiso 1 1 calc R . .
C9 C 0.2535(7) -0.6149(3) -0.1550(3) 0.0626(15) Uani 1 1 d . . .
H9 H 0.2285 -0.6726 -0.1718 0.075 Uiso 1 1 calc R . .
C1A C 0.5229(5) -0.2407(4) -0.0251(3) 0.0633(15) Uani 1 1 d . . .
H1A H 0.6138 -0.2188 -0.0080 0.076 Uiso 1 1 calc R . .
H2 H -0.347(4) -0.193(3) -0.207(3) 0.060(16) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O9 2.359(2) 3_545 ?
Gd1 O1 2.381(3) . ?
Gd1 O8 2.432(2) . ?
Gd1 O4 2.445(2) 2_454 ?
Gd1 O7 2.463(3) 3_444 ?
Gd1 O6 2.476(3) 3_444 ?
Gd1 O5 2.493(3) 2_454 ?
Gd1 N18 2.576(3) . ?
Gd1 N1 2.609(3) . ?
Gd1 C26 2.811(4) 2_454 ?
Gd1 C27 2.824(4) 3_444 ?
O8 C2 1.253(4) . ?
C25 C20 1.389(5) . ?
C25 C24 1.399(5) . ?
C25 C26 1.509(5) . ?
O9 C2 1.246(4) . ?
O9 Gd1 2.359(2) 3_545 ?
O7 C27 1.264(5) . ?
O7 Gd1 2.463(3) 3_444 ?
O3 C20 1.368(5) . ?
O3 C17 1.409(4) . ?
N1 C1 1.321(5) . ?
N1 C12 1.353(5) . ?
C2 C2 1.555(7) 3_545 ?
C26 O5 1.253(4) . ?
C26 O4 1.255(4) . ?
C26 Gd1 2.811(4) 2_444 ?
O5 Gd1 2.493(3) 2_444 ?
O4 Gd1 2.445(2) 2_444 ?
C27 O6 1.270(5) . ?
C27 C23 1.488(5) . ?
C27 Gd1 2.824(4) 3_444 ?
C23 C22 1.384(6) . ?
C23 C24 1.386(6) . ?
O6 Gd1 2.476(3) 3_444 ?
C24 H24 0.9300 . ?
C12 C4 1.404(6) . ?
C12 C11 1.442(6) . ?
N18 C10 1.330(5) . ?
N18 C11 1.346(5) . ?
C11 C7 1.419(5) . ?
O1 C13 1.219(5) . ?
C15 C16 1.376(6) . ?
C15 C14 1.389(6) . ?
C15 H15 0.9300 . ?
C14 C19 1.379(5) . ?
C14 C13 1.494(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C22 C21 1.372(6) . ?
C22 H22 0.9300 . ?
C13 O2 1.332(5) . ?
O2 H2 0.869(19) . ?
C20 C21 1.386(5) . ?
C1 C3 1.392(6) . ?
C1 H1 0.9300 . ?
C18 C17 1.373(6) . ?
C18 C19 1.394(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C5 C6 1.335(7) . ?
C5 C4 1.437(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.389(7) . ?
C7 C6 1.413(7) . ?
C21 H21 0.9300 . ?
C3 C1A 1.335(7) . ?
C3 H3 0.9300 . ?
C4 C1A 1.409(7) . ?
C10 C9 1.393(7) . ?
C10 H10 0.9300 . ?
C8 C9 1.351(8) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C1A H1A 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
O9 Gd1 O1 80.78(10) 3_545 . ?
O9 Gd1 O8 68.11(8) 3_545 . ?
O1 Gd1 O8 133.29(10) . . ?
O9 Gd1 O4 131.58(9) 3_545 2_454 ?
O1 Gd1 O4 75.79(10) . 2_454 ?
O8 Gd1 O4 99.31(9) . 2_454 ?
O9 Gd1 O7 75.69(9) 3_545 3_444 ?
O1 Gd1 O7 71.35(10) . 3_444 ?
O8 Gd1 O7 128.45(9) . 3_444 ?
O4 Gd1 O7 132.24(9) 2_454 3_444 ?
O9 Gd1 O6 128.76(9) 3_545 3_444 ?
O1 Gd1 O6 79.83(11) . 3_444 ?
O8 Gd1 O6 146.89(10) . 3_444 ?
O4 Gd1 O6 87.89(9) 2_454 3_444 ?
O7 Gd1 O6 53.20(9) 3_444 3_444 ?
O9 Gd1 O5 79.92(9) 3_545 2_454 ?
O1 Gd1 O5 72.82(11) . 2_454 ?
O8 Gd1 O5 68.21(9) . 2_454 ?
O4 Gd1 O5 52.92(9) 2_454 2_454 ?
O7 Gd1 O5 139.18(10) 3_444 2_454 ?
O6 Gd1 O5 136.24(10) 3_444 2_454 ?
O9 Gd1 N18 83.86(10) 3_545 . ?
O1 Gd1 N18 140.34(11) . . ?
O8 Gd1 N18 71.25(10) . . ?
O4 Gd1 N18 138.23(10) 2_454 . ?
O7 Gd1 N18 69.48(10) 3_444 . ?
O6 Gd1 N18 81.86(11) 3_444 . ?
O5 Gd1 N18 139.43(10) 2_454 . ?
O9 Gd1 N1 135.05(9) 3_545 . ?
O1 Gd1 N1 143.90(11) . . ?
O8 Gd1 N1 72.49(9) . . ?
O4 Gd1 N1 74.95(10) 2_454 . ?
O7 Gd1 N1 115.60(10) 3_444 . ?
O6 Gd1 N1 78.43(10) 3_444 . ?
O5 Gd1 N1 104.83(10) 2_454 . ?
N18 Gd1 N1 63.35(10) . . ?
O9 Gd1 C26 105.79(10) 3_545 2_454 ?
O1 Gd1 C26 72.21(10) . 2_454 ?
O8 Gd1 C26 83.45(10) . 2_454 ?
O4 Gd1 C26 26.46(10) 2_454 2_454 ?
O7 Gd1 C26 142.74(10) 3_444 2_454 ?
O6 Gd1 C26 112.43(11) 3_444 2_454 ?
O5 Gd1 C26 26.46(10) 2_454 2_454 ?
N18 Gd1 C26 147.43(10) . 2_454 ?
N1 Gd1 C26 90.06(10) . 2_454 ?
O9 Gd1 C27 102.09(10) 3_545 3_444 ?
O1 Gd1 C27 72.93(11) . 3_444 ?
O8 Gd1 C27 145.53(10) . 3_444 ?
O4 Gd1 C27 110.37(10) 2_454 3_444 ?
O7 Gd1 C27 26.54(10) 3_444 3_444 ?
O6 Gd1 C27 26.69(10) 3_444 3_444 ?
O5 Gd1 C27 144.86(11) 2_454 3_444 ?
N18 Gd1 C27 74.93(11) . 3_444 ?
N1 Gd1 C27 98.16(11) . 3_444 ?
C26 Gd1 C27 130.47(11) 2_454 3_444 ?
C2 O8 Gd1 116.5(2) . . ?
C20 C25 C24 118.8(3) . . ?
C20 C25 C26 122.2(3) . . ?
C24 C25 C26 119.0(3) . . ?
C2 O9 Gd1 119.0(2) . 3_545 ?
C27 O7 Gd1 92.9(2) . 3_444 ?
C20 O3 C17 116.4(3) . . ?
C1 N1 C12 116.9(4) . . ?
C1 N1 Gd1 123.7(3) . . ?
C12 N1 Gd1 119.4(3) . . ?
O9 C2 O8 126.3(3) . . ?
O9 C2 C2 117.1(4) . 3_545 ?
O8 C2 C2 116.6(4) . 3_545 ?
O5 C26 O4 122.7(3) . . ?
O5 C26 C25 116.7(3) . . ?
O4 C26 C25 120.6(3) . . ?
O5 C26 Gd1 62.4(2) . 2_444 ?
O4 C26 Gd1 60.24(19) . 2_444 ?
C25 C26 Gd1 178.2(3) . 2_444 ?
C26 O5 Gd1 91.1(2) . 2_444 ?
C26 O4 Gd1 93.3(2) . 2_444 ?
O7 C27 O6 121.6(4) . . ?
O7 C27 C23 117.9(4) . . ?
O6 C27 C23 120.5(4) . . ?
O7 C27 Gd1 60.6(2) . 3_444 ?
O6 C27 Gd1 61.2(2) . 3_444 ?
C23 C27 Gd1 176.5(3) . 3_444 ?
C22 C23 C24 118.5(4) . . ?
C22 C23 C27 119.6(4) . . ?
C24 C23 C27 121.9(4) . . ?
C27 O6 Gd1 92.2(2) . 3_444 ?
C23 C24 C25 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
N1 C12 C4 122.8(4) . . ?
N1 C12 C11 118.0(3) . . ?
C4 C12 C11 119.2(4) . . ?
C10 N18 C11 118.1(4) . . ?
C10 N18 Gd1 121.4(3) . . ?
C11 N18 Gd1 120.5(3) . . ?
N18 C11 C7 122.5(4) . . ?
N18 C11 C12 118.7(3) . . ?
C7 C11 C12 118.8(4) . . ?
C13 O1 Gd1 170.8(3) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C19 C14 C15 120.1(4) . . ?
C19 C14 C13 117.3(4) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C16 C17 118.6(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
O1 C13 O2 122.0(4) . . ?
O1 C13 C14 120.6(4) . . ?
O2 C13 C14 117.3(4) . . ?
C13 O2 H2 114(4) . . ?
O3 C20 C21 122.1(3) . . ?
O3 C20 C25 117.8(3) . . ?
C21 C20 C25 120.0(4) . . ?
N1 C1 C3 124.0(5) . . ?
N1 C1 H1 118.0 . . ?
C3 C1 H1 118.0 . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C17 C16 122.3(4) . . ?
C18 C17 O3 118.9(4) . . ?
C16 C17 O3 118.8(4) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C8 C7 C6 123.4(4) . . ?
C8 C7 C11 116.7(4) . . ?
C6 C7 C11 119.9(4) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C1A C3 C1 119.4(5) . . ?
C1A C3 H3 120.3 . . ?
C1 C3 H3 120.3 . . ?
C12 C4 C1A 117.3(4) . . ?
C12 C4 C5 119.8(5) . . ?
C1A C4 C5 122.8(5) . . ?
N18 C10 C9 122.9(5) . . ?
N18 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C3 C1A C4 119.5(5) . . ?
C3 C1A H1A 120.3 . . ?
C4 C1A H1A 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Gd1 O8 C2 -13.7(2) 3_545 . . . ?
O1 Gd1 O8 C2 38.3(3) . . . . ?
O4 Gd1 O8 C2 117.5(2) 2_454 . . . ?
O7 Gd1 O8 C2 -62.5(3) 3_444 . . . ?
O6 Gd1 O8 C2 -141.9(2) 3_444 . . . ?
O5 Gd1 O8 C2 73.9(2) 2_454 . . . ?
N18 Gd1 O8 C2 -104.5(3) . . . . ?
N1 Gd1 O8 C2 -171.6(3) . . . . ?
C26 Gd1 O8 C2 96.3(3) 2_454 . . . ?
C27 Gd1 O8 C2 -92.9(3) 3_444 . . . ?
O9 Gd1 N1 C1 -130.1(3) 3_545 . . . ?
O1 Gd1 N1 C1 41.4(4) . . . . ?
O8 Gd1 N1 C1 -100.5(4) . . . . ?
O4 Gd1 N1 C1 4.6(4) 2_454 . . . ?
O7 Gd1 N1 C1 134.6(4) 3_444 . . . ?
O6 Gd1 N1 C1 95.5(4) 3_444 . . . ?
O5 Gd1 N1 C1 -39.6(4) 2_454 . . . ?
N18 Gd1 N1 C1 -177.9(4) . . . . ?
C26 Gd1 N1 C1 -17.4(4) 2_454 . . . ?
C27 Gd1 N1 C1 113.6(4) 3_444 . . . ?
O9 Gd1 N1 C12 50.3(3) 3_545 . . . ?
O1 Gd1 N1 C12 -138.2(3) . . . . ?
O8 Gd1 N1 C12 79.9(3) . . . . ?
O4 Gd1 N1 C12 -175.0(3) 2_454 . . . ?
O7 Gd1 N1 C12 -45.0(3) 3_444 . . . ?
O6 Gd1 N1 C12 -84.1(3) 3_444 . . . ?
O5 Gd1 N1 C12 140.8(3) 2_454 . . . ?
N18 Gd1 N1 C12 2.5(3) . . . . ?
C26 Gd1 N1 C12 163.0(3) 2_454 . . . ?
C27 Gd1 N1 C12 -66.0(3) 3_444 . . . ?
Gd1 O9 C2 O8 -166.7(3) 3_545 . . . ?
Gd1 O9 C2 C2 12.6(5) 3_545 . . 3_545 ?
Gd1 O8 C2 O9 -167.9(3) . . . . ?
Gd1 O8 C2 C2 12.8(5) . . . 3_545 ?
C20 C25 C26 O5 -138.9(4) . . . . ?
C24 C25 C26 O5 41.7(5) . . . . ?
C20 C25 C26 O4 43.7(5) . . . . ?
C24 C25 C26 O4 -135.7(4) . . . . ?
C20 C25 C26 Gd1 160(9) . . . 2_444 ?
C24 C25 C26 Gd1 -19(9) . . . 2_444 ?
O4 C26 O5 Gd1 -0.9(4) . . . 2_444 ?
C25 C26 O5 Gd1 -178.3(3) . . . 2_444 ?
O5 C26 O4 Gd1 0.9(4) . . . 2_444 ?
C25 C26 O4 Gd1 178.2(3) . . . 2_444 ?
Gd1 O7 C27 O6 -3.9(4) 3_444 . . . ?
Gd1 O7 C27 C23 176.4(3) 3_444 . . . ?
O7 C27 C23 C22 2.2(6) . . . . ?
O6 C27 C23 C22 -177.5(4) . . . . ?
Gd1 C27 C23 C22 65(5) 3_444 . . . ?
O7 C27 C23 C24 -178.7(4) . . . . ?
O6 C27 C23 C24 1.5(6) . . . . ?
Gd1 C27 C23 C24 -116(5) 3_444 . . . ?
O7 C27 O6 Gd1 3.9(4) . . . 3_444 ?
C23 C27 O6 Gd1 -176.4(3) . . . 3_444 ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C27 C23 C24 C25 -179.9(4) . . . . ?
C20 C25 C24 C23 -1.1(6) . . . . ?
C26 C25 C24 C23 178.3(3) . . . . ?
C1 N1 C12 C4 -0.6(6) . . . . ?
Gd1 N1 C12 C4 179.0(3) . . . . ?
C1 N1 C12 C11 178.2(4) . . . . ?
Gd1 N1 C12 C11 -2.2(5) . . . . ?
O9 Gd1 N18 C10 29.1(3) 3_545 . . . ?
O1 Gd1 N18 C10 -38.4(4) . . . . ?
O8 Gd1 N18 C10 98.1(3) . . . . ?
O4 Gd1 N18 C10 -179.0(3) 2_454 . . . ?
O7 Gd1 N18 C10 -47.9(3) 3_444 . . . ?
O6 Gd1 N18 C10 -101.5(3) 3_444 . . . ?
O5 Gd1 N18 C10 95.8(4) 2_454 . . . ?
N1 Gd1 N18 C10 177.4(4) . . . . ?
C26 Gd1 N18 C10 139.0(3) 2_454 . . . ?
C27 Gd1 N18 C10 -75.2(3) 3_444 . . . ?
O9 Gd1 N18 C11 -151.1(3) 3_545 . . . ?
O1 Gd1 N18 C11 141.4(3) . . . . ?
O8 Gd1 N18 C11 -82.2(3) . . . . ?
O4 Gd1 N18 C11 0.7(4) 2_454 . . . ?
O7 Gd1 N18 C11 131.9(3) 3_444 . . . ?
O6 Gd1 N18 C11 78.3(3) 3_444 . . . ?
O5 Gd1 N18 C11 -84.4(3) 2_454 . . . ?
N1 Gd1 N18 C11 -2.8(3) . . . . ?
C26 Gd1 N18 C11 -41.2(4) 2_454 . . . ?
C27 Gd1 N18 C11 104.6(3) 3_444 . . . ?
C10 N18 C11 C7 1.5(6) . . . . ?
Gd1 N18 C11 C7 -178.3(3) . . . . ?
C10 N18 C11 C12 -177.2(4) . . . . ?
Gd1 N18 C11 C12 3.0(5) . . . . ?
N1 C12 C11 N18 -0.5(6) . . . . ?
C4 C12 C11 N18 178.3(4) . . . . ?
N1 C12 C11 C7 -179.2(4) . . . . ?
C4 C12 C11 C7 -0.4(6) . . . . ?
O9 Gd1 O1 C13 73.5(18) 3_545 . . . ?
O8 Gd1 O1 C13 25.7(19) . . . . ?
O4 Gd1 O1 C13 -63.8(18) 2_454 . . . ?
O7 Gd1 O1 C13 151.4(19) 3_444 . . . ?
O6 Gd1 O1 C13 -154.2(19) 3_444 . . . ?
O5 Gd1 O1 C13 -8.7(18) 2_454 . . . ?
N18 Gd1 O1 C13 142.1(18) . . . . ?
N1 Gd1 O1 C13 -100.5(18) . . . . ?
C26 Gd1 O1 C13 -36.5(18) 2_454 . . . ?
C27 Gd1 O1 C13 179(100) 3_444 . . . ?
C16 C15 C14 C19 -1.6(7) . . . . ?
C16 C15 C14 C13 179.6(4) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C24 C23 C22 C21 2.3(7) . . . . ?
C27 C23 C22 C21 -178.6(5) . . . . ?
Gd1 O1 C13 O2 72(2) . . . . ?
Gd1 O1 C13 C14 -109.1(18) . . . . ?
C19 C14 C13 O1 -18.9(6) . . . . ?
C15 C14 C13 O1 159.9(4) . . . . ?
C19 C14 C13 O2 160.3(4) . . . . ?
C15 C14 C13 O2 -20.9(6) . . . . ?
C17 O3 C20 C21 -14.7(6) . . . . ?
C17 O3 C20 C25 162.2(4) . . . . ?
C24 C25 C20 O3 -175.2(3) . . . . ?
C26 C25 C20 O3 5.4(6) . . . . ?
C24 C25 C20 C21 1.8(6) . . . . ?
C26 C25 C20 C21 -177.6(4) . . . . ?
C12 N1 C1 C3 -0.6(7) . . . . ?
Gd1 N1 C1 C3 179.8(4) . . . . ?
C15 C14 C19 C18 2.2(7) . . . . ?
C13 C14 C19 C18 -178.9(4) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C19 C18 C17 C16 -2.4(7) . . . . ?
C19 C18 C17 O3 179.7(4) . . . . ?
C15 C16 C17 C18 3.0(7) . . . . ?
C15 C16 C17 O3 -179.0(4) . . . . ?
C20 O3 C17 C18 -75.9(5) . . . . ?
C20 O3 C17 C16 106.1(4) . . . . ?
N18 C11 C7 C8 0.0(6) . . . . ?
C12 C11 C7 C8 178.7(4) . . . . ?
N18 C11 C7 C6 -179.9(4) . . . . ?
C12 C11 C7 C6 -1.3(6) . . . . ?
C23 C22 C21 C20 -1.7(8) . . . . ?
O3 C20 C21 C22 176.4(5) . . . . ?
C25 C20 C21 C22 -0.4(7) . . . . ?
N1 C1 C3 C1A 1.3(9) . . . . ?
N1 C12 C4 C1A 0.9(6) . . . . ?
C11 C12 C4 C1A -177.8(4) . . . . ?
N1 C12 C4 C5 -179.7(4) . . . . ?
C11 C12 C4 C5 1.6(6) . . . . ?
C6 C5 C4 C12 -1.0(7) . . . . ?
C6 C5 C4 C1A 178.3(5) . . . . ?
C11 N18 C10 C9 -2.1(7) . . . . ?
Gd1 N18 C10 C9 177.7(4) . . . . ?
C6 C7 C8 C9 179.0(5) . . . . ?
C11 C7 C8 C9 -1.0(7) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C8 C7 C6 C5 -178.1(5) . . . . ?
C11 C7 C6 C5 1.8(7) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
N18 C10 C9 C8 1.2(8) . . . . ?
C1 C3 C1A C4 -0.9(9) . . . . ?
C12 C4 C1A C3 -0.2(8) . . . . ?
C5 C4 C1A C3 -179.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.178
####################################################################### 
# 
# 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_111_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1955578'
loop_
_audit_author_name
_audit_author_address
'qiwei xu'
;cun
China
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 N2 O9 Tb'
_chemical_formula_weight         683.35

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4330(6)
_cell_length_b                   15.2061(9)
_cell_length_c                   18.4169(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.466(3)
_cell_angle_gamma                90.00
_cell_volume                     2659.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      3.167
_cell_measurement_theta_max      26.136

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34167
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4681
_reflns_number_gt                3783
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0645P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4681
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.49372(2) -0.133135(16) -0.126491(15) 0.02325(12) Uani 1 1 d . . .
O9 O 0.6264(4) -0.0784(2) 0.0075(2) 0.0314(9) Uani 1 1 d . . .
O8 O 0.6070(4) 0.0047(2) 0.1018(2) 0.0296(9) Uani 1 1 d . . .
O7 O -0.4074(4) 0.0519(3) -0.7474(2) 0.0373(10) Uani 1 1 d . . .
O3 O -0.2782(4) 0.0752(3) -0.3809(2) 0.0427(11) Uani 1 1 d . . .
O4 O -0.4744(4) 0.2131(2) -0.4043(2) 0.0342(9) Uani 1 1 d . . .
O6 O -0.4997(5) 0.1841(3) -0.7482(2) 0.0423(11) Uani 1 1 d . . .
O1 O 0.2521(4) -0.1676(3) -0.2005(3) 0.0464(11) Uani 1 1 d . . .
O5 O -0.4035(5) 0.3090(3) -0.4688(2) 0.0401(10) Uani 1 1 d . . .
O2 O 0.0850(5) -0.2692(3) -0.2271(4) 0.0718(16) Uani 1 1 d . . .
H2 H 0.1519 -0.2987 -0.1973 0.108 Uiso 1 1 calc R . .
N1 N 0.7471(5) -0.1956(3) -0.0768(3) 0.0343(12) Uani 1 1 d . . .
N2 N 0.6823(5) -0.0270(3) -0.1290(3) 0.0347(12) Uani 1 1 d . . .
C10 C 0.6501(8) 0.0569(4) -0.1513(4) 0.0503(18) Uani 1 1 d . . .
H10 H 0.5592 0.0770 -0.1638 0.060 Uiso 1 1 calc R . .
C9 C 0.7523(10) 0.1162(5) -0.1562(5) 0.064(2) Uani 1 1 d . . .
H9 H 0.7273 0.1736 -0.1736 0.077 Uiso 1 1 calc R . .
C2 C 0.9205(8) -0.3079(5) -0.0227(5) 0.068(2) Uani 1 1 d . . .
H2A H 0.9408 -0.3646 -0.0022 0.081 Uiso 1 1 calc R . .
C25 C -0.3892(6) 0.1587(4) -0.4981(3) 0.0287(13) Uani 1 1 d . . .
C8 C 0.8846(8) 0.0881(5) -0.1357(4) 0.057(2) Uani 1 1 d . . .
H8 H 0.9517 0.1263 -0.1387 0.069 Uiso 1 1 calc R . .
C28 C 0.5674(5) -0.0213(3) 0.0322(3) 0.0245(12) Uani 1 1 d . . .
C26 C -0.4227(5) 0.2315(4) -0.4538(3) 0.0280(13) Uani 1 1 d . . .
C6 C 1.0610(7) -0.0310(6) -0.0852(4) 0.055(2) Uani 1 1 d . . .
H6 H 1.1305 0.0057 -0.0876 0.066 Uiso 1 1 calc R . .
C12 C 0.8513(6) -0.1434(4) -0.0793(3) 0.0330(14) Uani 1 1 d . . .
C3 C 1.0213(7) -0.2594(5) -0.0257(5) 0.063(2) Uani 1 1 d . . .
H3 H 1.1121 -0.2817 -0.0088 0.076 Uiso 1 1 calc R . .
C27 C -0.4387(6) 0.1136(4) -0.7120(3) 0.0359(15) Uani 1 1 d . . .
C23 C -0.3989(6) 0.1042(4) -0.6235(3) 0.0316(13) Uani 1 1 d . . .
C24 C -0.4259(6) 0.1690(4) -0.5798(3) 0.0275(12) Uani 1 1 d . . .
H24 H -0.4694 0.2207 -0.6050 0.033 Uiso 1 1 calc R . .
C16 C -0.2189(6) -0.0652(4) -0.3159(4) 0.0391(15) Uani 1 1 d . . .
H16 H -0.3120 -0.0722 -0.3231 0.047 Uiso 1 1 calc R . .
C11 C 0.8162(6) -0.0548(4) -0.1071(3) 0.0344(14) Uani 1 1 d . . .
C22 C -0.3376(7) 0.0261(5) -0.5864(4) 0.0486(18) Uani 1 1 d . . .
H22 H -0.3235 -0.0193 -0.6161 0.058 Uiso 1 1 calc R . .
C14 C 0.0164(6) -0.1191(3) -0.2684(3) 0.0287(13) Uani 1 1 d . . .
C13 C 0.1275(6) -0.1868(4) -0.2292(3) 0.0312(14) Uani 1 1 d . . .
C20 C -0.3225(6) 0.0811(4) -0.4616(3) 0.0328(14) Uani 1 1 d . . .
C15 C -0.1219(7) -0.1300(4) -0.2791(4) 0.0390(15) Uani 1 1 d . . .
H15 H -0.1491 -0.1810 -0.2615 0.047 Uiso 1 1 calc R . .
C1 C 0.7815(7) -0.2763(4) -0.0498(4) 0.0494(18) Uani 1 1 d . . .
H1 H 0.7118 -0.3136 -0.0486 0.059 Uiso 1 1 calc R . .
C7 C 0.9221(7) 0.0017(5) -0.1097(4) 0.0440(17) Uani 1 1 d . . .
C17 C -0.1781(6) 0.0098(4) -0.3420(3) 0.0342(14) Uani 1 1 d . . .
C5 C 1.0946(7) -0.1135(6) -0.0587(4) 0.057(2) Uani 1 1 d . . .
H5 H 1.1868 -0.1329 -0.0425 0.068 Uiso 1 1 calc R . .
C21 C -0.2978(8) 0.0155(4) -0.5060(4) 0.054(2) Uani 1 1 d . . .
H21 H -0.2538 -0.0363 -0.4812 0.065 Uiso 1 1 calc R . .
C18 C -0.0396(7) 0.0235(4) -0.3296(4) 0.0453(17) Uani 1 1 d . . .
H18 H -0.0127 0.0753 -0.3462 0.054 Uiso 1 1 calc R . .
C19 C 0.0587(7) -0.0420(4) -0.2916(4) 0.0444(17) Uani 1 1 d . . .
H19 H 0.1528 -0.0339 -0.2819 0.053 Uiso 1 1 calc R . .
C4 C 0.9903(7) -0.1722(5) -0.0551(4) 0.0467(17) 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
Tb1 O8 2.349(4) 3_655 ?
Tb1 O1 2.375(4) . ?
Tb1 O9 2.423(4) . ?
Tb1 O4 2.435(4) 2_544 ?
Tb1 O7 2.449(4) 3_554 ?
Tb1 O6 2.459(4) 3_554 ?
Tb1 O5 2.471(4) 2_544 ?
Tb1 N2 2.559(5) . ?
Tb1 N1 2.593(5) . ?
Tb1 C27 2.803(6) 3_554 ?
Tb1 C26 2.807(6) 2_544 ?
O9 C28 1.253(6) . ?
O8 C28 1.239(6) . ?
O8 Tb1 2.349(4) 3_655 ?
O7 C27 1.260(7) . ?
O7 Tb1 2.449(4) 3_554 ?
O3 C20 1.365(6) . ?
O3 C17 1.405(7) . ?
O4 C26 1.268(6) . ?
O4 Tb1 2.435(4) 2_554 ?
O6 C27 1.284(7) . ?
O6 Tb1 2.459(4) 3_554 ?
O1 C13 1.218(7) . ?
O5 C26 1.246(7) . ?
O5 Tb1 2.471(4) 2_554 ?
O2 C13 1.335(7) . ?
O2 H2 0.8200 . ?
N1 C1 1.316(8) . ?
N1 C12 1.361(7) . ?
N2 C10 1.341(8) . ?
N2 C11 1.352(7) . ?
C10 C9 1.427(10) . ?
C10 H10 0.9300 . ?
C9 C8 1.341(11) . ?
C9 H9 0.9300 . ?
C2 C3 1.303(10) . ?
C2 C1 1.408(9) . ?
C2 H2A 0.9300 . ?
C25 C20 1.393(8) . ?
C25 C24 1.401(7) . ?
C25 C26 1.499(8) . ?
C8 C7 1.398(10) . ?
C8 H8 0.9300 . ?
C28 C28 1.556(10) 3_655 ?
C26 Tb1 2.807(6) 2_554 ?
C6 C5 1.339(10) . ?
C6 C7 1.417(10) . ?
C6 H6 0.9300 . ?
C12 C4 1.400(9) . ?
C12 C11 1.434(8) . ?
C3 C4 1.419(10) . ?
C3 H3 0.9300 . ?
C27 C23 1.512(8) . ?
C27 Tb1 2.803(6) 3_554 ?
C23 C24 1.372(8) . ?
C23 C22 1.388(8) . ?
C24 H24 0.9300 . ?
C16 C17 1.372(8) . ?
C16 C15 1.373(8) . ?
C16 H16 0.9300 . ?
C11 C7 1.416(8) . ?
C22 C21 1.371(9) . ?
C22 H22 0.9300 . ?
C14 C19 1.381(8) . ?
C14 C15 1.382(8) . ?
C14 C13 1.494(8) . ?
C20 C21 1.380(8) . ?
C15 H15 0.9300 . ?
C1 H1 0.9300 . ?
C17 C18 1.382(9) . ?
C5 C4 1.429(10) . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C18 C19 1.393(8) . ?
C18 H18 0.9300 . ?
C19 H19 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
O8 Tb1 O1 80.83(15) 3_655 . ?
O8 Tb1 O9 68.30(12) 3_655 . ?
O1 Tb1 O9 133.08(14) . . ?
O8 Tb1 O4 131.81(12) 3_655 2_544 ?
O1 Tb1 O4 75.59(14) . 2_544 ?
O9 Tb1 O4 99.22(13) . 2_544 ?
O8 Tb1 O7 75.29(13) 3_655 3_554 ?
O1 Tb1 O7 71.40(14) . 3_554 ?
O9 Tb1 O7 128.58(14) . 3_554 ?
O4 Tb1 O7 132.20(13) 2_544 3_554 ?
O8 Tb1 O6 129.08(13) 3_655 3_554 ?
O1 Tb1 O6 79.95(16) . 3_554 ?
O9 Tb1 O6 146.96(14) . 3_554 ?
O4 Tb1 O6 87.28(14) 2_544 3_554 ?
O7 Tb1 O6 53.92(13) 3_554 3_554 ?
O8 Tb1 O5 79.99(13) 3_655 2_544 ?
O1 Tb1 O5 72.72(15) . 2_544 ?
O9 Tb1 O5 67.90(13) . 2_544 ?
O4 Tb1 O5 53.12(13) 2_544 2_544 ?
O7 Tb1 O5 138.97(14) 3_554 2_544 ?
O6 Tb1 O5 135.98(14) 3_554 2_544 ?
O8 Tb1 N2 83.58(14) 3_655 . ?
O1 Tb1 N2 140.35(15) . . ?
O9 Tb1 N2 71.49(14) . . ?
O4 Tb1 N2 138.43(14) 2_544 . ?
O7 Tb1 N2 69.44(15) 3_554 . ?
O6 Tb1 N2 82.16(15) 3_554 . ?
O5 Tb1 N2 139.35(15) 2_544 . ?
O8 Tb1 N1 135.12(14) 3_655 . ?
O1 Tb1 N1 143.74(16) . . ?
O9 Tb1 N1 72.40(14) . . ?
O4 Tb1 N1 74.72(14) 2_544 . ?
O7 Tb1 N1 116.10(15) 3_554 . ?
O6 Tb1 N1 78.31(15) 3_554 . ?
O5 Tb1 N1 104.56(15) 2_544 . ?
N2 Tb1 N1 63.79(15) . . ?
O8 Tb1 C27 101.87(16) 3_655 3_554 ?
O1 Tb1 C27 73.29(16) . 3_554 ?
O9 Tb1 C27 145.52(16) . 3_554 ?
O4 Tb1 C27 110.42(16) 2_544 3_554 ?
O7 Tb1 C27 26.68(15) 3_554 3_554 ?
O6 Tb1 C27 27.25(16) 3_554 3_554 ?
O5 Tb1 C27 145.17(16) 2_544 3_554 ?
N2 Tb1 C27 74.64(16) . 3_554 ?
N1 Tb1 C27 98.28(17) . 3_554 ?
O8 Tb1 C26 105.72(16) 3_655 2_544 ?
O1 Tb1 C26 72.02(15) . 2_544 ?
O9 Tb1 C26 83.08(15) . 2_544 ?
O4 Tb1 C26 26.80(15) 2_544 2_544 ?
O7 Tb1 C26 142.71(14) 3_554 2_544 ?
O6 Tb1 C26 112.20(16) 3_554 2_544 ?
O5 Tb1 C26 26.33(14) 2_544 2_544 ?
N2 Tb1 C26 147.59(15) . 2_544 ?
N1 Tb1 C26 89.91(16) . 2_544 ?
C27 Tb1 C26 130.86(17) 3_554 2_544 ?
C28 O9 Tb1 116.6(3) . . ?
C28 O8 Tb1 118.8(3) . 3_655 ?
C27 O7 Tb1 92.5(4) . 3_554 ?
C20 O3 C17 116.6(4) . . ?
C26 O4 Tb1 93.2(3) . 2_554 ?
C27 O6 Tb1 91.5(3) . 3_554 ?
C13 O1 Tb1 171.8(4) . . ?
C26 O5 Tb1 92.1(3) . 2_554 ?
C13 O2 H2 109.5 . . ?
C1 N1 C12 117.3(5) . . ?
C1 N1 Tb1 123.6(4) . . ?
C12 N1 Tb1 119.1(4) . . ?
C10 N2 C11 119.1(5) . . ?
C10 N2 Tb1 120.6(4) . . ?
C11 N2 Tb1 120.3(4) . . ?
N2 C10 C9 121.5(7) . . ?
N2 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C8 C9 C10 119.3(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C20 C25 C24 118.2(5) . . ?
C20 C25 C26 123.1(5) . . ?
C24 C25 C26 118.8(5) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O8 C28 O9 126.4(5) . . ?
O8 C28 C28 117.7(6) . 3_655 ?
O9 C28 C28 115.9(6) . 3_655 ?
O5 C26 O4 121.5(5) . . ?
O5 C26 C25 118.9(5) . . ?
O4 C26 C25 119.5(5) . . ?
O5 C26 Tb1 61.6(3) . 2_554 ?
O4 C26 Tb1 60.0(3) . 2_554 ?
C25 C26 Tb1 178.3(4) . 2_554 ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
N1 C12 C4 122.9(6) . . ?
N1 C12 C11 118.1(5) . . ?
C4 C12 C11 119.0(6) . . ?
C2 C3 C4 118.9(7) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
O7 C27 O6 122.1(5) . . ?
O7 C27 C23 118.3(6) . . ?
O6 C27 C23 119.6(5) . . ?
O7 C27 Tb1 60.8(3) . 3_554 ?
O6 C27 Tb1 61.3(3) . 3_554 ?
C23 C27 Tb1 176.2(4) . 3_554 ?
C24 C23 C22 119.4(5) . . ?
C24 C23 C27 122.2(5) . . ?
C22 C23 C27 118.4(5) . . ?
C23 C24 C25 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C11 C7 121.7(6) . . ?
N2 C11 C12 118.7(5) . . ?
C7 C11 C12 119.6(6) . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C19 C14 C15 120.4(5) . . ?
C19 C14 C13 116.8(5) . . ?
C15 C14 C13 122.8(5) . . ?
O1 C13 O2 121.3(6) . . ?
O1 C13 C14 121.3(5) . . ?
O2 C13 C14 117.4(5) . . ?
O3 C20 C21 122.4(5) . . ?
O3 C20 C25 117.1(5) . . ?
C21 C20 C25 120.4(5) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N1 C1 C2 122.1(7) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C8 C7 C11 118.0(6) . . ?
C8 C7 C6 122.9(6) . . ?
C11 C7 C6 119.1(7) . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 O3 119.6(5) . . ?
C18 C17 O3 118.9(6) . . ?
C6 C5 C4 120.8(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C17 C18 C19 118.5(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C14 C19 C18 119.9(6) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C12 C4 C3 117.1(6) . . ?
C12 C4 C5 119.9(7) . . ?
C3 C4 C5 122.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Tb1 O9 C28 13.9(3) 3_655 . . . ?
O1 Tb1 O9 C28 -38.8(4) . . . . ?
O4 Tb1 O9 C28 -117.6(4) 2_544 . . . ?
O7 Tb1 O9 C28 62.0(4) 3_554 . . . ?
O6 Tb1 O9 C28 143.1(4) 3_554 . . . ?
O5 Tb1 O9 C28 -73.8(4) 2_544 . . . ?
N2 Tb1 O9 C28 104.2(4) . . . . ?
N1 Tb1 O9 C28 171.7(4) . . . . ?
C27 Tb1 O9 C28 93.0(4) 3_554 . . . ?
C26 Tb1 O9 C28 -96.2(4) 2_544 . . . ?
O8 Tb1 O1 C13 -73(3) 3_655 . . . ?
O9 Tb1 O1 C13 -25(3) . . . . ?
O4 Tb1 O1 C13 65(3) 2_544 . . . ?
O7 Tb1 O1 C13 -151(3) 3_554 . . . ?
O6 Tb1 O1 C13 154(3) 3_554 . . . ?
O5 Tb1 O1 C13 9(3) 2_544 . . . ?
N2 Tb1 O1 C13 -141(3) . . . . ?
N1 Tb1 O1 C13 100(3) . . . . ?
C27 Tb1 O1 C13 -178(100) 3_554 . . . ?
C26 Tb1 O1 C13 37(3) 2_544 . . . ?
O8 Tb1 N1 C1 130.7(5) 3_655 . . . ?
O1 Tb1 N1 C1 -40.2(6) . . . . ?
O9 Tb1 N1 C1 101.0(5) . . . . ?
O4 Tb1 N1 C1 -4.1(5) 2_544 . . . ?
O7 Tb1 N1 C1 -134.1(5) 3_554 . . . ?
O6 Tb1 N1 C1 -94.5(5) 3_554 . . . ?
O5 Tb1 N1 C1 40.3(5) 2_544 . . . ?
N2 Tb1 N1 C1 178.6(6) . . . . ?
C27 Tb1 N1 C1 -113.2(5) 3_554 . . . ?
C26 Tb1 N1 C1 18.2(5) 2_544 . . . ?
O8 Tb1 N1 C12 -50.2(5) 3_655 . . . ?
O1 Tb1 N1 C12 138.9(4) . . . . ?
O9 Tb1 N1 C12 -79.9(4) . . . . ?
O4 Tb1 N1 C12 175.0(4) 2_544 . . . ?
O7 Tb1 N1 C12 45.1(4) 3_554 . . . ?
O6 Tb1 N1 C12 84.6(4) 3_554 . . . ?
O5 Tb1 N1 C12 -140.6(4) 2_544 . . . ?
N2 Tb1 N1 C12 -2.3(4) . . . . ?
C27 Tb1 N1 C12 66.0(4) 3_554 . . . ?
C26 Tb1 N1 C12 -162.7(4) 2_544 . . . ?
O8 Tb1 N2 C10 -28.7(5) 3_655 . . . ?
O1 Tb1 N2 C10 38.6(6) . . . . ?
O9 Tb1 N2 C10 -97.9(5) . . . . ?
O4 Tb1 N2 C10 179.2(4) 2_544 . . . ?
O7 Tb1 N2 C10 48.0(5) 3_554 . . . ?
O6 Tb1 N2 C10 102.3(5) 3_554 . . . ?
O5 Tb1 N2 C10 -95.1(5) 2_544 . . . ?
N1 Tb1 N2 C10 -176.9(5) . . . . ?
C27 Tb1 N2 C10 75.5(5) 3_554 . . . ?
C26 Tb1 N2 C10 -138.0(5) 2_544 . . . ?
O8 Tb1 N2 C11 150.8(4) 3_655 . . . ?
O1 Tb1 N2 C11 -142.0(4) . . . . ?
O9 Tb1 N2 C11 81.6(4) . . . . ?
O4 Tb1 N2 C11 -1.3(5) 2_544 . . . ?
O7 Tb1 N2 C11 -132.5(4) 3_554 . . . ?
O6 Tb1 N2 C11 -78.2(4) 3_554 . . . ?
O5 Tb1 N2 C11 84.4(5) 2_544 . . . ?
N1 Tb1 N2 C11 2.6(4) . . . . ?
C27 Tb1 N2 C11 -105.0(4) 3_554 . . . ?
C26 Tb1 N2 C11 41.4(6) 2_544 . . . ?
C11 N2 C10 C9 3.1(10) . . . . ?
Tb1 N2 C10 C9 -177.4(5) . . . . ?
N2 C10 C9 C8 -2.2(11) . . . . ?
C10 C9 C8 C7 0.0(11) . . . . ?
Tb1 O8 C28 O9 166.7(4) 3_655 . . . ?
Tb1 O8 C28 C28 -12.3(7) 3_655 . . 3_655 ?
Tb1 O9 C28 O8 168.0(4) . . . . ?
Tb1 O9 C28 C28 -13.0(7) . . . 3_655 ?
Tb1 O5 C26 O4 0.8(5) 2_554 . . . ?
Tb1 O5 C26 C25 178.2(4) 2_554 . . . ?
Tb1 O4 C26 O5 -0.8(5) 2_554 . . . ?
Tb1 O4 C26 C25 -178.2(4) 2_554 . . . ?
C20 C25 C26 O5 138.7(6) . . . . ?
C24 C25 C26 O5 -41.0(7) . . . . ?
C20 C25 C26 O4 -43.9(8) . . . . ?
C24 C25 C26 O4 136.4(5) . . . . ?
C20 C25 C26 Tb1 -116(15) . . . 2_554 ?
C24 C25 C26 Tb1 65(15) . . . 2_554 ?
C1 N1 C12 C4 0.4(9) . . . . ?
Tb1 N1 C12 C4 -178.8(4) . . . . ?
C1 N1 C12 C11 -178.8(6) . . . . ?
Tb1 N1 C12 C11 2.0(7) . . . . ?
C1 C2 C3 C4 1.6(13) . . . . ?
Tb1 O7 C27 O6 2.5(6) 3_554 . . . ?
Tb1 O7 C27 C23 -175.8(5) 3_554 . . . ?
Tb1 O6 C27 O7 -2.4(6) 3_554 . . . ?
Tb1 O6 C27 C23 175.8(5) 3_554 . . . ?
O7 C27 C23 C24 178.4(5) . . . . ?
O6 C27 C23 C24 0.1(9) . . . . ?
Tb1 C27 C23 C24 103(7) 3_554 . . . ?
O7 C27 C23 C22 -3.9(9) . . . . ?
O6 C27 C23 C22 177.8(6) . . . . ?
Tb1 C27 C23 C22 -79(7) 3_554 . . . ?
C22 C23 C24 C25 1.8(9) . . . . ?
C27 C23 C24 C25 179.4(5) . . . . ?
C20 C25 C24 C23 0.8(8) . . . . ?
C26 C25 C24 C23 -179.4(5) . . . . ?
C10 N2 C11 C7 -2.1(9) . . . . ?
Tb1 N2 C11 C7 178.4(4) . . . . ?
C10 N2 C11 C12 176.8(6) . . . . ?
Tb1 N2 C11 C12 -2.7(7) . . . . ?
N1 C12 C11 N2 0.4(8) . . . . ?
C4 C12 C11 N2 -178.8(5) . . . . ?
N1 C12 C11 C7 179.3(5) . . . . ?
C4 C12 C11 C7 0.1(8) . . . . ?
C24 C23 C22 C21 -3.4(10) . . . . ?
C27 C23 C22 C21 178.9(6) . . . . ?
Tb1 O1 C13 O2 -72(3) . . . . ?
Tb1 O1 C13 C14 108(3) . . . . ?
C19 C14 C13 O1 18.7(9) . . . . ?
C15 C14 C13 O1 -159.2(6) . . . . ?
C19 C14 C13 O2 -161.3(6) . . . . ?
C15 C14 C13 O2 20.9(9) . . . . ?
C17 O3 C20 C21 14.7(9) . . . . ?
C17 O3 C20 C25 -162.5(5) . . . . ?
C24 C25 C20 O3 175.2(5) . . . . ?
C26 C25 C20 O3 -4.5(8) . . . . ?
C24 C25 C20 C21 -2.0(9) . . . . ?
C26 C25 C20 C21 178.3(6) . . . . ?
C17 C16 C15 C14 0.2(10) . . . . ?
C19 C14 C15 C16 2.5(10) . . . . ?
C13 C14 C15 C16 -179.7(6) . . . . ?
C12 N1 C1 C2 1.3(10) . . . . ?
Tb1 N1 C1 C2 -179.5(6) . . . . ?
C3 C2 C1 N1 -2.4(13) . . . . ?
C9 C8 C7 C11 1.0(10) . . . . ?
C9 C8 C7 C6 -178.3(7) . . . . ?
N2 C11 C7 C8 0.0(9) . . . . ?
C12 C11 C7 C8 -178.8(6) . . . . ?
N2 C11 C7 C6 179.3(5) . . . . ?
C12 C11 C7 C6 0.5(9) . . . . ?
C5 C6 C7 C8 178.3(7) . . . . ?
C5 C6 C7 C11 -0.9(10) . . . . ?
C15 C16 C17 C18 -2.3(10) . . . . ?
C15 C16 C17 O3 178.8(5) . . . . ?
C20 O3 C17 C16 -104.9(6) . . . . ?
C20 O3 C17 C18 76.2(7) . . . . ?
C7 C6 C5 C4 0.7(11) . . . . ?
C23 C22 C21 C20 2.2(11) . . . . ?
O3 C20 C21 C22 -176.6(6) . . . . ?
C25 C20 C21 C22 0.5(11) . . . . ?
C16 C17 C18 C19 1.7(10) . . . . ?
O3 C17 C18 C19 -179.4(6) . . . . ?
C15 C14 C19 C18 -3.1(10) . . . . ?
C13 C14 C19 C18 179.0(6) . . . . ?
C17 C18 C19 C14 1.0(10) . . . . ?
N1 C12 C4 C3 -1.1(9) . . . . ?
C11 C12 C4 C3 178.1(6) . . . . ?
N1 C12 C4 C5 -179.5(6) . . . . ?
C11 C12 C4 C5 -0.3(9) . . . . ?
C2 C3 C4 C12 0.1(11) . . . . ?
C2 C3 C4 C5 178.4(7) . . . . ?
C6 C5 C4 C12 -0.1(10) . . . . ?
C6 C5 C4 C3 -178.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.214

####################################################################### 
# 
# 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_111_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1955574'
loop_
_audit_author_name
_audit_author_address
'qiwei xu'
;cun
China
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Eu N2 O11'
_chemical_formula_weight         712.42

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4652(4)
_cell_length_b                   15.1944(6)
_cell_length_c                   18.4885(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.554(2)
_cell_angle_gamma                90.00
_cell_volume                     2674.05(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4393
_cell_measurement_theta_min      2.983
_cell_measurement_theta_max      29.982

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34760
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4715
_reflns_number_gt                4066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+4.1637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4715
_refine_ls_number_parameters     386
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.006520(19) -0.365990(13) -0.372760(12) 0.02369(10) Uani 1 1 d U . .
O9 O -0.1269(3) -0.42164(19) -0.50731(17) 0.0311(7) Uani 1 1 d . . .
C13 C 0.1108(4) -0.3430(3) 0.0020(3) 0.0286(10) Uani 1 1 d . . .
O8 O 0.1076(3) -0.4954(2) -0.39832(17) 0.0332(7) Uani 1 1 d . . .
O6 O 0.0929(3) -0.4478(2) -0.24604(18) 0.0408(8) Uani 1 1 d . . .
O3 O 0.2212(4) -0.4274(2) 0.11953(18) 0.0448(9) Uani 1 1 d . . .
C14 C 0.0762(4) -0.2707(3) 0.0463(2) 0.0271(9) Uani 1 1 d . . .
C15 C 0.0624(5) -0.3864(3) -0.2097(3) 0.0347(11) Uani 1 1 d . . .
N1 N -0.2495(4) -0.3043(2) -0.4222(2) 0.0340(8) Uani 1 1 d U . .
O4 O 0.0239(3) -0.28921(19) 0.09499(18) 0.0343(7) Uani 1 1 d . . .
O5 O 0.0989(4) -0.1934(2) 0.0324(2) 0.0413(8) Uani 1 1 d . . .
C23 C -0.3530(5) -0.3574(3) -0.4199(3) 0.0341(11) Uani 1 1 d . . .
C28 C -0.0676(4) -0.4786(3) -0.5314(2) 0.0257(9) Uani 1 1 d . . .
O7 O 0.0013(4) -0.3170(2) -0.24590(19) 0.0416(7) Uani 1 1 d U . .
C11 C 0.1013(5) -0.3971(3) -0.1233(3) 0.0341(10) Uani 1 1 d . . .
C12 C 0.0755(4) -0.3318(3) -0.0785(3) 0.0305(10) Uani 1 1 d . . .
H12 H 0.0337 -0.2794 -0.1030 0.037 Uiso 1 1 calc R . .
C2 C 0.5163(5) -0.6215(3) 0.2317(3) 0.0308(10) Uani 1 1 d . . .
O1 O 0.7506(3) -0.6695(3) 0.2977(2) 0.0486(8) Uani 1 1 d U . .
N2 N -0.1841(4) -0.4734(3) -0.3707(2) 0.0369(8) Uani 1 1 d U . .
C3 C 0.3781(5) -0.6314(3) 0.2215(3) 0.0383(11) Uani 1 1 d . . .
H3 H 0.3512 -0.6822 0.2396 0.046 Uiso 1 1 calc R . .
O2 O 0.5874(5) -0.7719(3) 0.2740(3) 0.0709(12) Uani 1 1 d . . .
H2 H 0.5045 -0.7783 0.2437 0.106 Uiso 1 1 calc R . .
C24 C -0.3181(5) -0.4466(3) -0.3926(3) 0.0356(11) Uani 1 1 d . . .
C8 C 0.1776(5) -0.4203(3) 0.0387(3) 0.0349(11) Uani 1 1 d . . .
C10 C 0.1625(6) -0.4748(4) -0.0862(3) 0.0502(14) Uani 1 1 d . . .
H10 H 0.1776 -0.5199 -0.1157 0.060 Uiso 1 1 calc R . .
C4 C 0.2801(5) -0.5667(3) 0.1846(3) 0.0404(12) Uani 1 1 d . . .
H4 H 0.1877 -0.5730 0.1783 0.048 Uiso 1 1 calc R . .
C1 C 0.6261(4) -0.6889(3) 0.2703(3) 0.0310(9) Uani 1 1 d U . .
C9 C 0.2013(6) -0.4862(4) -0.0058(3) 0.0538(15) Uani 1 1 d . . .
H9 H 0.2436 -0.5385 0.0185 0.065 Uiso 1 1 calc R . .
C6 C 0.4582(6) -0.4799(3) 0.1689(3) 0.0470(13) Uani 1 1 d . . .
H6 H 0.4846 -0.4284 0.1515 0.056 Uiso 1 1 calc R . .
C19 C -0.4234(5) -0.5022(4) -0.3906(3) 0.0463(13) Uani 1 1 d . . .
C27 C -0.2849(5) -0.2241(3) -0.4495(4) 0.0529(14) Uani 1 1 d . . .
H27 H -0.2155 -0.1873 -0.4516 0.063 Uiso 1 1 calc R . .
C7 C 0.5566(5) -0.5445(3) 0.2068(3) 0.0427(12) Uani 1 1 d . . .
H7 H 0.6500 -0.5362 0.2157 0.051 Uiso 1 1 calc R . .
C5 C 0.3214(5) -0.4929(3) 0.1572(3) 0.0366(11) Uani 1 1 d . . .
C22 C -0.4923(5) -0.3279(4) -0.4444(3) 0.0473(13) Uani 1 1 d . . .
O10 O 0.3050(6) -0.6649(5) -0.3367(5) 0.120(2) Uani 1 1 d G . .
H10A H 0.2742 -0.6478 -0.3031 0.180 Uiso 1 1 d GD . .
H10B H 0.2512 -0.6464 -0.3827 0.180 Uiso 1 1 d G . .
C21 C -0.5958(5) -0.3875(5) -0.4407(4) 0.0590(17) Uani 1 1 d . . .
H21 H -0.6878 -0.3681 -0.4566 0.071 Uiso 1 1 calc R . .
C16 C -0.1543(6) -0.5565(4) -0.3487(4) 0.0535(14) Uani 1 1 d . . .
H16 H -0.0633 -0.5764 -0.3355 0.064 Uiso 1 1 calc RD . .
C18 C -0.3853(7) -0.5883(4) -0.3649(3) 0.0596(16) Uani 1 1 d . . .
H18 H -0.4518 -0.6271 -0.3620 0.072 Uiso 1 1 calc R . .
C20 C -0.5631(6) -0.4694(5) -0.4151(3) 0.0582(17) Uani 1 1 d . . .
H20 H -0.6325 -0.5062 -0.4131 0.070 Uiso 1 1 calc R . .
C17 C -0.2525(8) -0.6155(4) -0.3442(4) 0.0658(18) Uani 1 1 d . . .
H17 H -0.2265 -0.6730 -0.3271 0.079 Uiso 1 1 calc R . .
C25 C -0.5235(6) -0.2423(4) -0.4735(4) 0.0650(17) Uani 1 1 d . . .
H25 H -0.6148 -0.2210 -0.4914 0.078 Uiso 1 1 calc R . .
C26 C -0.4211(6) -0.1909(4) -0.4756(4) 0.072(2) Uani 1 1 d . . .
H26 H -0.4406 -0.1335 -0.4943 0.086 Uiso 1 1 calc R . .
O11 O 0.1771(9) -0.6502(6) -0.2342(6) 0.167(3) Uani 1 1 d G . .
H11A H 0.1239 -0.6951 -0.2480 0.251 Uiso 1 1 d GD . .
H11B H 0.1293 -0.6053 -0.2333 0.251 Uiso 1 1 d GD . .


_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 O8 2.371(3) . ?
Eu1 O1 2.398(3) 3_645 ?
Eu1 O9 2.443(3) . ?
Eu1 O4 2.458(3) 4 ?
Eu1 O6 2.468(3) . ?
Eu1 O7 2.483(3) . ?
Eu1 O5 2.497(3) 4 ?
Eu1 N2 2.590(4) . ?
Eu1 N1 2.619(4) . ?
Eu1 C14 2.827(4) 4 ?
Eu1 C15 2.840(5) . ?
Eu1 C28 3.173(4) 3_544 ?
O9 C28 1.249(5) . ?
C13 C12 1.386(6) . ?
C13 C8 1.392(6) . ?
C13 C14 1.501(6) . ?
O8 C28 1.252(5) 3_544 ?
O6 C15 1.266(6) . ?
O3 C8 1.374(5) . ?
O3 C5 1.403(5) . ?
C14 O5 1.246(5) . ?
C14 O4 1.264(5) . ?
C14 Eu1 2.827(4) 4_556 ?
C15 O7 1.270(6) . ?
C15 C11 1.483(6) . ?
N1 C27 1.313(6) . ?
N1 C23 1.366(6) . ?
O4 Eu1 2.458(3) 4_556 ?
O5 Eu1 2.497(3) 4_556 ?
C23 C22 1.408(7) . ?
C23 C24 1.439(7) . ?
C28 O8 1.252(5) 3_544 ?
C28 C28 1.552(8) 3_544 ?
C28 Eu1 3.173(4) 3_544 ?
C11 C10 1.382(7) . ?
C11 C12 1.391(6) . ?
C12 H12 0.9300 . ?
C2 C7 1.386(6) . ?
C2 C3 1.386(7) . ?
C2 C1 1.482(6) . ?
O1 C1 1.221(5) . ?
O1 Eu1 2.398(3) 3_645 ?
N2 C16 1.323(6) . ?
N2 C24 1.351(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
O2 C1 1.335(6) . ?
O2 H2 0.8200 . ?
C24 C19 1.402(6) . ?
C8 C9 1.382(6) . ?
C10 C9 1.378(7) . ?
C10 H10 0.9300 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C6 C5 1.371(7) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C19 C18 1.393(8) . ?
C19 C20 1.428(8) . ?
C27 C26 1.394(7) . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C22 C25 1.393(9) . ?
C22 C21 1.434(8) . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8497 . ?
C21 C20 1.325(9) . ?
C21 H21 0.9300 . ?
C16 C17 1.392(8) . ?
C16 H16 0.9300 . ?
C18 C17 1.344(9) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C17 H17 0.9300 . ?
C25 C26 1.340(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O11 H11A 0.8499 . ?
O11 H11B 0.8498 . ?

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
O8 Eu1 O1 81.28(12) . 3_645 ?
O8 Eu1 O9 67.88(9) . . ?
O1 Eu1 O9 133.40(11) 3_645 . ?
O8 Eu1 O4 131.53(10) . 4 ?
O1 Eu1 O4 75.92(11) 3_645 4 ?
O9 Eu1 O4 98.84(10) . 4 ?
O8 Eu1 O6 75.75(10) . . ?
O1 Eu1 O6 71.46(12) 3_645 . ?
O9 Eu1 O6 128.42(11) . . ?
O4 Eu1 O6 132.74(11) 4 . ?
O8 Eu1 O7 128.57(10) . . ?
O1 Eu1 O7 79.65(12) 3_645 . ?
O9 Eu1 O7 146.94(11) . . ?
O4 Eu1 O7 88.55(11) 4 . ?
O6 Eu1 O7 52.93(11) . . ?
O8 Eu1 O5 79.90(10) . 4 ?
O1 Eu1 O5 72.43(12) 3_645 4 ?
O9 Eu1 O5 68.52(10) . 4 ?
O4 Eu1 O5 52.66(10) 4 4 ?
O6 Eu1 O5 138.84(11) . 4 ?
O7 Eu1 O5 136.25(11) . 4 ?
O8 Eu1 N2 83.70(11) . . ?
O1 Eu1 N2 140.47(12) 3_645 . ?
O9 Eu1 N2 71.28(11) . . ?
O4 Eu1 N2 138.04(11) 4 . ?
O6 Eu1 N2 69.46(12) . . ?
O7 Eu1 N2 81.69(12) . . ?
O5 Eu1 N2 139.77(12) 4 . ?
O8 Eu1 N1 134.71(11) . . ?
O1 Eu1 N1 143.76(13) 3_645 . ?
O9 Eu1 N1 72.50(10) . . ?
O4 Eu1 N1 74.93(11) 4 . ?
O6 Eu1 N1 115.46(11) . . ?
O7 Eu1 N1 78.56(12) . . ?
O5 Eu1 N1 105.30(12) 4 . ?
N2 Eu1 N1 63.15(12) . . ?
O8 Eu1 C14 105.61(12) . 4 ?
O1 Eu1 C14 72.31(12) 3_645 4 ?
O9 Eu1 C14 83.06(11) . 4 ?
O4 Eu1 C14 26.52(11) 4 4 ?
O6 Eu1 C14 143.05(11) . 4 ?
O7 Eu1 C14 113.07(12) . 4 ?
O5 Eu1 C14 26.14(11) 4 4 ?
N2 Eu1 C14 147.19(12) . 4 ?
N1 Eu1 C14 90.21(12) . 4 ?
O8 Eu1 C15 102.06(12) . . ?
O1 Eu1 C15 73.09(13) 3_645 . ?
O9 Eu1 C15 145.28(12) . . ?
O4 Eu1 C15 111.04(12) 4 . ?
O6 Eu1 C15 26.42(12) . . ?
O7 Eu1 C15 26.54(12) . . ?
O5 Eu1 C15 144.72(12) 4 . ?
N2 Eu1 C15 74.67(13) . . ?
N1 Eu1 C15 98.02(12) . . ?
C14 Eu1 C15 131.13(13) 4 . ?
O8 Eu1 C28 20.20(10) . 3_544 ?
O1 Eu1 C28 94.56(12) 3_645 3_544 ?
O9 Eu1 C28 48.40(10) . 3_544 ?
O4 Eu1 C28 121.75(10) 4 3_544 ?
O6 Eu1 C28 94.36(10) . 3_544 ?
O7 Eu1 C28 147.06(11) . 3_544 ?
O5 Eu1 C28 69.51(10) 4 3_544 ?
N2 Eu1 C28 82.77(11) . 3_544 ?
N1 Eu1 C28 119.06(11) . 3_544 ?
C14 Eu1 C28 95.45(12) 4 3_544 ?
C15 Eu1 C28 120.75(12) . 3_544 ?
C28 O9 Eu1 116.4(3) . . ?
C12 C13 C8 118.9(4) . . ?
C12 C13 C14 118.6(4) . . ?
C8 C13 C14 122.6(4) . . ?
C28 O8 Eu1 119.0(3) 3_544 . ?
C15 O6 Eu1 93.4(3) . . ?
C8 O3 C5 115.9(3) . . ?
O5 C14 O4 122.2(4) . . ?
O5 C14 C13 117.8(4) . . ?
O4 C14 C13 120.0(4) . . ?
O5 C14 Eu1 62.0(2) . 4_556 ?
O4 C14 Eu1 60.2(2) . 4_556 ?
C13 C14 Eu1 179.0(3) . 4_556 ?
O6 C15 O7 120.9(4) . . ?
O6 C15 C11 118.3(4) . . ?
O7 C15 C11 120.8(4) . . ?
O6 C15 Eu1 60.2(2) . . ?
O7 C15 Eu1 60.8(2) . . ?
C11 C15 Eu1 176.3(3) . . ?
C27 N1 C23 117.4(4) . . ?
C27 N1 Eu1 123.5(3) . . ?
C23 N1 Eu1 119.2(3) . . ?
C14 O4 Eu1 93.3(3) . 4_556 ?
C14 O5 Eu1 91.9(3) . 4_556 ?
N1 C23 C22 122.0(5) . . ?
N1 C23 C24 118.5(4) . . ?
C22 C23 C24 119.4(4) . . ?
O9 C28 O8 126.0(4) . 3_544 ?
O9 C28 C28 117.2(5) . 3_544 ?
O8 C28 C28 116.8(4) 3_544 3_544 ?
O9 C28 Eu1 163.6(3) . 3_544 ?
O8 C28 Eu1 40.83(19) 3_544 3_544 ?
C28 C28 Eu1 76.9(3) 3_544 3_544 ?
O9 C28 Eu1 43.1(2) . . ?
O8 C28 Eu1 165.7(3) 3_544 . ?
C28 C28 Eu1 74.9(3) 3_544 . ?
Eu1 C28 Eu1 151.82(14) 3_544 . ?
C15 O7 Eu1 92.6(3) . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 C15 119.5(4) . . ?
C12 C11 C15 121.9(4) . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C7 C2 C3 119.4(4) . . ?
C7 C2 C1 117.4(4) . . ?
C3 C2 C1 123.1(4) . . ?
C1 O1 Eu1 170.5(3) . 3_645 ?
C16 N2 C24 117.6(4) . . ?
C16 N2 Eu1 121.4(3) . . ?
C24 N2 Eu1 121.0(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C1 O2 H2 109.5 . . ?
N2 C24 C19 122.7(5) . . ?
N2 C24 C23 118.1(4) . . ?
C19 C24 C23 119.2(5) . . ?
O3 C8 C9 122.1(4) . . ?
O3 C8 C13 117.9(4) . . ?
C9 C8 C13 120.0(4) . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
O1 C1 O2 120.0(4) . . ?
O1 C1 C2 120.9(4) . . ?
O2 C1 C2 119.1(4) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C18 C19 C24 117.3(5) . . ?
C18 C19 C20 123.2(5) . . ?
C24 C19 C20 119.6(5) . . ?
N1 C27 C26 123.6(5) . . ?
N1 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 O3 119.5(4) . . ?
C4 C5 O3 118.6(4) . . ?
C25 C22 C23 117.8(5) . . ?
C25 C22 C21 123.2(5) . . ?
C23 C22 C21 119.0(6) . . ?
H10A O10 H10B 109.5 . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
N2 C16 C17 123.2(6) . . ?
N2 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C26 C25 C22 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C22 C25 H25 120.2 . . ?
C25 C26 C27 119.6(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
H11A O11 H11B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Eu1 O9 C28 -13.7(3) . . . . ?
O1 Eu1 O9 C28 38.8(3) 3_645 . . . ?
O4 Eu1 O9 C28 117.7(3) 4 . . . ?
O6 Eu1 O9 C28 -62.3(3) . . . . ?
O7 Eu1 O9 C28 -141.2(3) . . . . ?
O5 Eu1 O9 C28 73.8(3) 4 . . . ?
N2 Eu1 O9 C28 -104.4(3) . . . . ?
N1 Eu1 O9 C28 -171.2(3) . . . . ?
C14 Eu1 O9 C28 96.3(3) 4 . . . ?
C15 Eu1 O9 C28 -92.7(3) . . . . ?
C28 Eu1 O9 C28 -7.3(3) 3_544 . . . ?
O1 Eu1 O8 C28 -130.5(3) 3_645 . . 3_544 ?
O9 Eu1 O8 C28 13.8(3) . . . 3_544 ?
O4 Eu1 O8 C28 -68.2(3) 4 . . 3_544 ?
O6 Eu1 O8 C28 156.5(3) . . . 3_544 ?
O7 Eu1 O8 C28 160.3(3) . . . 3_544 ?
O5 Eu1 O8 C28 -56.9(3) 4 . . 3_544 ?
N2 Eu1 O8 C28 86.2(3) . . . 3_544 ?
N1 Eu1 O8 C28 44.6(4) . . . 3_544 ?
C14 Eu1 O8 C28 -61.7(3) 4 . . 3_544 ?
C15 Eu1 O8 C28 159.0(3) . . . 3_544 ?
O8 Eu1 O6 C15 174.6(3) . . . . ?
O1 Eu1 O6 C15 89.2(3) 3_645 . . . ?
O9 Eu1 O6 C15 -139.6(3) . . . . ?
O4 Eu1 O6 C15 40.4(3) 4 . . . ?
O7 Eu1 O6 C15 -1.7(3) . . . . ?
O5 Eu1 O6 C15 119.0(3) 4 . . . ?
N2 Eu1 O6 C15 -96.9(3) . . . . ?
N1 Eu1 O6 C15 -52.3(3) . . . . ?
C14 Eu1 O6 C15 77.5(3) 4 . . . ?
C28 Eu1 O6 C15 -177.5(3) 3_544 . . . ?
C12 C13 C14 O5 -42.5(6) . . . . ?
C8 C13 C14 O5 137.0(5) . . . . ?
C12 C13 C14 O4 136.5(4) . . . . ?
C8 C13 C14 O4 -44.0(6) . . . . ?
C12 C13 C14 Eu1 37(19) . . . 4_556 ?
C8 C13 C14 Eu1 -144(18) . . . 4_556 ?
Eu1 O6 C15 O7 3.2(5) . . . . ?
Eu1 O6 C15 C11 -176.2(4) . . . . ?
O8 Eu1 C15 O6 -5.3(3) . . . . ?
O1 Eu1 C15 O6 -82.2(3) 3_645 . . . ?
O9 Eu1 C15 O6 63.1(3) . . . . ?
O4 Eu1 C15 O6 -149.3(3) 4 . . . ?
O7 Eu1 C15 O6 176.9(5) . . . . ?
O5 Eu1 C15 O6 -94.9(3) 4 . . . ?
N2 Eu1 C15 O6 74.6(3) . . . . ?
N1 Eu1 C15 O6 133.8(3) . . . . ?
C14 Eu1 C15 O6 -128.8(3) 4 . . . ?
C28 Eu1 C15 O6 2.9(3) 3_544 . . . ?
O8 Eu1 C15 O7 177.8(3) . . . . ?
O1 Eu1 C15 O7 100.9(3) 3_645 . . . ?
O9 Eu1 C15 O7 -113.8(3) . . . . ?
O4 Eu1 C15 O7 33.8(3) 4 . . . ?
O6 Eu1 C15 O7 -176.9(5) . . . . ?
O5 Eu1 C15 O7 88.2(3) 4 . . . ?
N2 Eu1 C15 O7 -102.3(3) . . . . ?
N1 Eu1 C15 O7 -43.1(3) . . . . ?
C14 Eu1 C15 O7 54.3(3) 4 . . . ?
C28 Eu1 C15 O7 -174.0(2) 3_544 . . . ?
O8 Eu1 C15 C11 61(5) . . . . ?
O1 Eu1 C15 C11 -16(5) 3_645 . . . ?
O9 Eu1 C15 C11 129(5) . . . . ?
O4 Eu1 C15 C11 -83(5) 4 . . . ?
O6 Eu1 C15 C11 66(5) . . . . ?
O7 Eu1 C15 C11 -117(6) . . . . ?
O5 Eu1 C15 C11 -29(6) 4 . . . ?
N2 Eu1 C15 C11 140(5) . . . . ?
N1 Eu1 C15 C11 -160(5) . . . . ?
C14 Eu1 C15 C11 -63(5) 4 . . . ?
C28 Eu1 C15 C11 69(5) 3_544 . . . ?
O8 Eu1 N1 C27 -130.4(4) . . . . ?
O1 Eu1 N1 C27 41.5(5) 3_645 . . . ?
O9 Eu1 N1 C27 -100.5(4) . . . . ?
O4 Eu1 N1 C27 4.0(4) 4 . . . ?
O6 Eu1 N1 C27 134.6(4) . . . . ?
O7 Eu1 N1 C27 95.6(4) . . . . ?
O5 Eu1 N1 C27 -39.5(4) 4 . . . ?
N2 Eu1 N1 C27 -178.0(4) . . . . ?
C14 Eu1 N1 C27 -17.9(4) 4 . . . ?
C15 Eu1 N1 C27 113.8(4) . . . . ?
C28 Eu1 N1 C27 -114.2(4) 3_544 . . . ?
O8 Eu1 N1 C23 49.8(4) . . . . ?
O1 Eu1 N1 C23 -138.3(3) 3_645 . . . ?
O9 Eu1 N1 C23 79.6(3) . . . . ?
O4 Eu1 N1 C23 -175.8(3) 4 . . . ?
O6 Eu1 N1 C23 -45.2(4) . . . . ?
O7 Eu1 N1 C23 -84.2(3) . . . . ?
O5 Eu1 N1 C23 140.6(3) 4 . . . ?
N2 Eu1 N1 C23 2.2(3) . . . . ?
C14 Eu1 N1 C23 162.3(3) 4 . . . ?
C15 Eu1 N1 C23 -66.1(3) . . . . ?
C28 Eu1 N1 C23 65.9(3) 3_544 . . . ?
O5 C14 O4 Eu1 0.1(4) . . . 4_556 ?
C13 C14 O4 Eu1 -178.8(3) . . . 4_556 ?
O4 C14 O5 Eu1 -0.1(4) . . . 4_556 ?
C13 C14 O5 Eu1 178.9(3) . . . 4_556 ?
C27 N1 C23 C22 -0.8(7) . . . . ?
Eu1 N1 C23 C22 179.0(3) . . . . ?
C27 N1 C23 C24 178.0(5) . . . . ?
Eu1 N1 C23 C24 -2.1(5) . . . . ?
Eu1 O9 C28 O8 -167.7(3) . . . 3_544 ?
Eu1 O9 C28 C28 12.6(5) . . . 3_544 ?
Eu1 O9 C28 Eu1 160.2(9) . . . 3_544 ?
O8 Eu1 C28 O9 162.9(3) . . . . ?
O1 Eu1 C28 O9 -149.4(3) 3_645 . . . ?
O4 Eu1 C28 O9 -66.7(3) 4 . . . ?
O6 Eu1 C28 O9 128.9(3) . . . . ?
O7 Eu1 C28 O9 72.9(4) . . . . ?
O5 Eu1 C28 O9 -97.3(3) 4 . . . ?
N2 Eu1 C28 O9 70.1(3) . . . . ?
N1 Eu1 C28 O9 8.4(3) . . . . ?
C14 Eu1 C28 O9 -81.6(3) 4 . . . ?
C15 Eu1 C28 O9 114.8(3) . . . . ?
C28 Eu1 C28 O9 168.4(5) 3_544 . . . ?
O8 Eu1 C28 O8 -152.5(12) . . . 3_544 ?
O1 Eu1 C28 O8 -104.8(12) 3_645 . . 3_544 ?
O9 Eu1 C28 O8 44.6(11) . . . 3_544 ?
O4 Eu1 C28 O8 -22.1(12) 4 . . 3_544 ?
O6 Eu1 C28 O8 173.5(11) . . . 3_544 ?
O7 Eu1 C28 O8 117.5(11) . . . 3_544 ?
O5 Eu1 C28 O8 -52.7(11) 4 . . 3_544 ?
N2 Eu1 C28 O8 114.7(12) . . . 3_544 ?
N1 Eu1 C28 O8 53.0(12) . . . 3_544 ?
C14 Eu1 C28 O8 -37.0(12) 4 . . 3_544 ?
C15 Eu1 C28 O8 159.4(11) . . . 3_544 ?
C28 Eu1 C28 O8 -147.0(14) 3_544 . . 3_544 ?
O8 Eu1 C28 C28 -5.5(2) . . . 3_544 ?
O1 Eu1 C28 C28 42.2(3) 3_645 . . 3_544 ?
O9 Eu1 C28 C28 -168.4(5) . . . 3_544 ?
O4 Eu1 C28 C28 124.9(3) 4 . . 3_544 ?
O6 Eu1 C28 C28 -39.5(3) . . . 3_544 ?
O7 Eu1 C28 C28 -95.5(4) . . . 3_544 ?
O5 Eu1 C28 C28 94.3(3) 4 . . 3_544 ?
N2 Eu1 C28 C28 -98.3(3) . . . 3_544 ?
N1 Eu1 C28 C28 -160.0(3) . . . 3_544 ?
C14 Eu1 C28 C28 110.0(3) 4 . . 3_544 ?
C15 Eu1 C28 C28 -53.6(4) . . . 3_544 ?
O8 Eu1 C28 Eu1 -5.5(2) . . . 3_544 ?
O1 Eu1 C28 Eu1 42.2(3) 3_645 . . 3_544 ?
O9 Eu1 C28 Eu1 -168.4(5) . . . 3_544 ?
O4 Eu1 C28 Eu1 124.9(3) 4 . . 3_544 ?
O6 Eu1 C28 Eu1 -39.5(3) . . . 3_544 ?
O7 Eu1 C28 Eu1 -95.5(4) . . . 3_544 ?
O5 Eu1 C28 Eu1 94.3(3) 4 . . 3_544 ?
N2 Eu1 C28 Eu1 -98.3(3) . . . 3_544 ?
N1 Eu1 C28 Eu1 -160.0(3) . . . 3_544 ?
C14 Eu1 C28 Eu1 110.0(3) 4 . . 3_544 ?
C15 Eu1 C28 Eu1 -53.6(4) . . . 3_544 ?
C28 Eu1 C28 Eu1 0.0 3_544 . . 3_544 ?
O6 C15 O7 Eu1 -3.1(5) . . . . ?
C11 C15 O7 Eu1 176.2(4) . . . . ?
O8 Eu1 O7 C15 -2.8(3) . . . . ?
O1 Eu1 O7 C15 -72.8(3) 3_645 . . . ?
O9 Eu1 O7 C15 107.2(3) . . . . ?
O4 Eu1 O7 C15 -148.7(3) 4 . . . ?
O6 Eu1 O7 C15 1.7(3) . . . . ?
O5 Eu1 O7 C15 -123.4(3) 4 . . . ?
N2 Eu1 O7 C15 72.2(3) . . . . ?
N1 Eu1 O7 C15 136.4(3) . . . . ?
C14 Eu1 O7 C15 -138.3(3) 4 . . . ?
C28 Eu1 O7 C15 9.6(4) 3_544 . . . ?
O6 C15 C11 C10 -3.3(7) . . . . ?
O7 C15 C11 C10 177.3(5) . . . . ?
Eu1 C15 C11 C10 -67(6) . . . . ?
O6 C15 C11 C12 178.0(4) . . . . ?
O7 C15 C11 C12 -1.3(7) . . . . ?
Eu1 C15 C11 C12 114(5) . . . . ?
C8 C13 C12 C11 2.1(7) . . . . ?
C14 C13 C12 C11 -178.3(4) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C15 C11 C12 C13 179.2(4) . . . . ?
O8 Eu1 N2 C16 29.3(4) . . . . ?
O1 Eu1 N2 C16 -38.8(5) 3_645 . . . ?
O9 Eu1 N2 C16 98.0(4) . . . . ?
O4 Eu1 N2 C16 -179.7(4) 4 . . . ?
O6 Eu1 N2 C16 -47.8(4) . . . . ?
O7 Eu1 N2 C16 -101.3(4) . . . . ?
O5 Eu1 N2 C16 95.5(4) 4 . . . ?
N1 Eu1 N2 C16 177.4(4) . . . . ?
C14 Eu1 N2 C16 138.4(4) 4 . . . ?
C15 Eu1 N2 C16 -75.1(4) . . . . ?
C28 Eu1 N2 C16 49.6(4) 3_544 . . . ?
O8 Eu1 N2 C24 -150.4(3) . . . . ?
O1 Eu1 N2 C24 141.6(3) 3_645 . . . ?
O9 Eu1 N2 C24 -81.6(3) . . . . ?
O4 Eu1 N2 C24 0.7(4) 4 . . . ?
O6 Eu1 N2 C24 132.5(4) . . . . ?
O7 Eu1 N2 C24 79.1(3) . . . . ?
O5 Eu1 N2 C24 -84.2(4) 4 . . . ?
N1 Eu1 N2 C24 -2.2(3) . . . . ?
C14 Eu1 N2 C24 -41.2(5) 4 . . . ?
C15 Eu1 N2 C24 105.3(4) . . . . ?
C28 Eu1 N2 C24 -130.0(3) 3_544 . . . ?
C7 C2 C3 C4 2.1(7) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C16 N2 C24 C19 1.9(7) . . . . ?
Eu1 N2 C24 C19 -178.5(3) . . . . ?
C16 N2 C24 C23 -177.5(5) . . . . ?
Eu1 N2 C24 C23 2.2(5) . . . . ?
N1 C23 C24 N2 0.0(6) . . . . ?
C22 C23 C24 N2 178.9(4) . . . . ?
N1 C23 C24 C19 -179.4(4) . . . . ?
C22 C23 C24 C19 -0.5(7) . . . . ?
C5 O3 C8 C9 16.2(7) . . . . ?
C5 O3 C8 C13 -162.3(4) . . . . ?
C12 C13 C8 O3 175.2(4) . . . . ?
C14 C13 C8 O3 -4.4(7) . . . . ?
C12 C13 C8 C9 -3.3(7) . . . . ?
C14 C13 C8 C9 177.2(5) . . . . ?
C12 C11 C10 C9 -2.1(8) . . . . ?
C15 C11 C10 C9 179.2(5) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
Eu1 O1 C1 O2 -74(2) 3_645 . . . ?
Eu1 O1 C1 C2 106(2) 3_645 . . . ?
C7 C2 C1 O1 18.7(7) . . . . ?
C3 C2 C1 O1 -159.8(5) . . . . ?
C7 C2 C1 O2 -160.6(5) . . . . ?
C3 C2 C1 O2 20.9(7) . . . . ?
C11 C10 C9 C8 1.0(9) . . . . ?
O3 C8 C9 C10 -176.6(5) . . . . ?
C13 C8 C9 C10 1.8(8) . . . . ?
N2 C24 C19 C18 -0.2(7) . . . . ?
C23 C24 C19 C18 179.1(4) . . . . ?
N2 C24 C19 C20 -179.6(4) . . . . ?
C23 C24 C19 C20 -0.3(7) . . . . ?
C23 N1 C27 C26 0.1(8) . . . . ?
Eu1 N1 C27 C26 -179.7(5) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C3 C2 C7 C6 -2.9(7) . . . . ?
C1 C2 C7 C6 178.5(5) . . . . ?
C7 C6 C5 C4 2.3(8) . . . . ?
C7 C6 C5 O3 179.3(4) . . . . ?
C3 C4 C5 C6 -3.1(7) . . . . ?
C3 C4 C5 O3 179.8(4) . . . . ?
C8 O3 C5 C6 75.0(6) . . . . ?
C8 O3 C5 C4 -107.9(5) . . . . ?
N1 C23 C22 C25 1.5(7) . . . . ?
C24 C23 C22 C25 -177.4(5) . . . . ?
N1 C23 C22 C21 179.6(5) . . . . ?
C24 C23 C22 C21 0.8(7) . . . . ?
C25 C22 C21 C20 177.7(6) . . . . ?
C23 C22 C21 C20 -0.4(8) . . . . ?
C24 N2 C16 C17 -2.6(8) . . . . ?
Eu1 N2 C16 C17 177.8(5) . . . . ?
C24 C19 C18 C17 -0.8(8) . . . . ?
C20 C19 C18 C17 178.6(6) . . . . ?
C22 C21 C20 C19 -0.4(9) . . . . ?
C18 C19 C20 C21 -178.7(5) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
C19 C18 C17 C16 0.2(9) . . . . ?
N2 C16 C17 C18 1.6(10) . . . . ?
C23 C22 C25 C26 -1.4(9) . . . . ?
C21 C22 C25 C26 -179.5(6) . . . . ?
C22 C25 C26 C27 0.8(11) . . . . ?
N1 C27 C26 C25 -0.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.103

