# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 1956547'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 La O15'
_chemical_formula_weight         672.28

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.1270(8)
_cell_length_b                   16.8656(12)
_cell_length_c                   13.2685(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.292(2)
_cell_angle_gamma                90
_cell_volume                     2303.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   0.6312
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29462
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5712
_reflns_number_gt                4275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+11.8595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5712
_refine_ls_number_parameters     354
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.75467(3) 0.00609(2) 0.01294(2) 0.01706(9) Uani 1 1 d . . . . .
C1 C 0.6898(5) 0.0295(3) 0.2498(4) 0.0197(10) Uani 1 1 d . . . . .
C2 C 0.6602(5) 0.0981(3) 0.3088(4) 0.0184(10) Uani 1 1 d . . . . .
C3 C 0.5853(5) 0.0862(3) 0.3713(4) 0.0215(11) Uani 1 1 d . . . . .
H3 H 0.5608 0.0352 0.3823 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5479(5) 0.1506(3) 0.4166(4) 0.0198(10) Uani 1 1 d . . . . .
C5 C 0.5872(5) 0.2264(3) 0.4051(4) 0.0228(11) Uani 1 1 d . . . . .
H5 H 0.5618 0.2691 0.4367 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6651(5) 0.2385(3) 0.3460(4) 0.0193(10) Uani 1 1 d . . . . .
C7 C 0.7015(5) 0.1741(3) 0.2974(4) 0.0197(10) Uani 1 1 d . . . . .
H7 H 0.7534 0.1821 0.2575 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7087(5) 0.3211(3) 0.3374(4) 0.0225(11) Uani 1 1 d . . . . .
C9 C 0.0893(5) 0.0582(3) 0.1611(4) 0.0195(10) Uani 1 1 d . . . . .
C10 C 0.1561(5) 0.0806(3) 0.2790(4) 0.0179(10) Uani 1 1 d . . . . .
C11 C 0.2851(5) 0.1031(3) 0.3198(4) 0.0181(10) Uani 1 1 d . . . . .
H11 H 0.3302 0.1077 0.2737 0.022 Uiso 1 1 calc R U . . .
C12 C 0.3470(5) 0.1187(3) 0.4307(4) 0.0192(10) Uani 1 1 d . . . . .
C13 C 0.2797(5) 0.1120(3) 0.4995(4) 0.0218(11) Uani 1 1 d . . . . .
H13 H 0.3215 0.1212 0.5738 0.026 Uiso 1 1 calc R U . . .
C14 C 0.1503(5) 0.0914(3) 0.4564(4) 0.0205(10) Uani 1 1 d . . . . .
C15 C 0.0861(5) 0.0757(3) 0.3466(4) 0.0206(10) Uani 1 1 d . . . . .
H15 H -0.0015 0.0622 0.3185 0.025 Uiso 1 1 calc R U . . .
C16 C 0.0223(5) 0.1472(3) 0.5465(4) 0.0211(10) Uani 1 1 d . . . . .
C17 C -0.0652(5) 0.1326(3) 0.5968(4) 0.0251(11) Uani 1 1 d . . . . .
H17 H -0.0799 0.0810 0.6141 0.030 Uiso 1 1 calc R U . . .
C18 C -0.1295(5) 0.1947(3) 0.6206(4) 0.0207(10) Uani 1 1 d . . . . .
C19 C -0.1090(5) 0.2723(3) 0.5949(4) 0.0237(11) Uani 1 1 d . . . . .
H19 H -0.1550 0.3139 0.6094 0.028 Uiso 1 1 calc R U . . .
C20 C -0.0191(5) 0.2871(3) 0.5474(4) 0.0185(10) Uani 1 1 d . . . . .
C21 C 0.0460(5) 0.2242(3) 0.5232(4) 0.0222(11) Uani 1 1 d . . . . .
H21 H 0.1058 0.2339 0.4911 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0072(5) 0.3702(3) 0.5227(4) 0.0218(11) Uani 1 1 d . . . . .
C23 C -0.2223(6) 0.1776(3) 0.6739(4) 0.0281(12) Uani 1 1 d . . . . .
O1 O 0.6416(3) -0.0374(2) 0.2559(3) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.7574(4) 0.0423(2) 0.1949(3) 0.0284(8) Uani 1 1 d . . . . .
O3 O 0.7822(4) 0.3293(2) 0.2822(3) 0.0290(9) Uani 1 1 d . . . . .
H3A H 0.7944 0.3766 0.2754 0.044 Uiso 1 1 calc R U . . .
O4 O 0.6758(4) 0.3767(2) 0.3823(3) 0.0302(9) Uani 1 1 d . . . . .
O5 O 0.4754(3) 0.1405(2) 0.4811(3) 0.0282(9) Uani 1 1 d . . . . .
O6 O 0.1471(4) 0.0717(2) 0.0963(3) 0.0262(8) Uani 1 1 d . . . . .
O7 O -0.0197(3) 0.0257(2) 0.1323(3) 0.0333(9) Uani 1 1 d . . . . .
O8 O 0.0835(4) 0.08217(19) 0.5255(3) 0.0241(8) Uani 1 1 d . . . . .
O9 O 0.0996(4) 0.3813(2) 0.4913(3) 0.0331(9) Uani 1 1 d . . . . .
O10 O -0.0611(4) 0.4250(2) 0.5369(3) 0.0300(9) Uani 1 1 d . . . . .
O11 O -0.2314(4) 0.1127(3) 0.7096(4) 0.0462(12) Uani 1 1 d . . . . .
O12 O -0.2942(5) 0.2375(2) 0.6781(4) 0.0516(13) Uani 1 1 d . . . . .
H12 H -0.3388 0.2249 0.7125 0.077 Uiso 1 1 calc R U . . .
O13 O 0.6243(4) 0.0349(2) -0.1882(3) 0.0321(9) Uani 1 1 d . . . . .
H13B H 0.5435 0.0423 -0.2167 0.048 Uiso 1 1 d R U . . .
H13A H 0.6443 0.0605 -0.2303 0.048 Uiso 1 1 d R U . . .
O14 O 0.8746(4) 0.1123(2) -0.0588(3) 0.0443(11) Uani 1 1 d . . . . .
H14A H 0.8371 0.1304 -0.1302 0.066 Uiso 1 1 d R U . . .
H14B H 0.9548 0.1320 -0.0128 0.066 Uiso 1 1 d R U . . .
O15 O 0.5517(6) 0.2122(3) 0.7800(5) 0.0749(17) Uani 1 1 d D . . . .
H15A H 0.4731 0.2199 0.7554 0.112 Uiso 1 1 d DR U . . .
H15B H 0.5630 0.1713 0.8161 0.112 Uiso 1 1 d DR 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
La1 O10 2.422(4) 2_545 ?
La1 O7 2.430(4) 1_655 ?
La1 O2 2.479(3) . ?
La1 O6 2.493(3) 3_655 ?
La1 O9 2.509(4) 4_665 ?
La1 O4 2.545(3) 2_645 ?
La1 O13 2.555(4) . ?
La1 O14 2.620(4) . ?
C1 O2 1.248(6) . ?
C1 O1 1.266(6) . ?
C1 C2 1.502(6) . ?
C2 C7 1.388(7) . ?
C2 C3 1.395(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 O5 1.391(5) . ?
C5 C6 1.387(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(6) . ?
C6 C8 1.493(7) . ?
C7 H7 0.9300 . ?
C8 O4 1.238(6) . ?
C8 O3 1.296(6) . ?
C9 O7 1.251(6) . ?
C9 O6 1.275(6) . ?
C9 C10 1.504(6) . ?
C10 C11 1.381(7) . ?
C10 C15 1.395(6) . ?
C11 C12 1.393(7) . ?
C11 H11 0.9300 . ?
C12 O5 1.378(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.377(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(7) . ?
C14 O8 1.390(5) . ?
C15 H15 0.9300 . ?
C16 O8 1.375(6) . ?
C16 C21 1.382(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(7) . ?
C18 C23 1.485(6) . ?
C19 C20 1.392(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(7) . ?
C20 C22 1.493(7) . ?
C21 H21 0.9300 . ?
C22 O10 1.256(6) . ?
C22 O9 1.262(6) . ?
C23 O11 1.211(6) . ?
C23 O12 1.303(7) . ?
O3 H3A 0.8200 . ?
O4 La1 2.545(3) 2_655 ?
O6 La1 2.493(3) 3_655 ?
O7 La1 2.430(4) 1_455 ?
O9 La1 2.509(4) 4_566 ?
O10 La1 2.422(4) 2 ?
O12 H12 0.8200 . ?
O13 H13B 0.8422 . ?
O13 H13A 0.8016 . ?
O14 H14A 0.9300 . ?
O14 H14B 0.9300 . ?
O15 H15A 0.8196 . ?
O15 H15B 0.8211 . ?

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
O10 La1 O7 147.85(13) 2_545 1_655 ?
O10 La1 O2 94.92(12) 2_545 . ?
O7 La1 O2 72.77(12) 1_655 . ?
O10 La1 O6 94.89(12) 2_545 3_655 ?
O7 La1 O6 82.99(12) 1_655 3_655 ?
O2 La1 O6 148.15(12) . 3_655 ?
O10 La1 O9 83.93(12) 2_545 4_665 ?
O7 La1 O9 117.87(13) 1_655 4_665 ?
O2 La1 O9 71.25(13) . 4_665 ?
O6 La1 O9 140.00(12) 3_655 4_665 ?
O10 La1 O4 73.72(12) 2_545 2_645 ?
O7 La1 O4 74.67(13) 1_655 2_645 ?
O2 La1 O4 77.91(12) . 2_645 ?
O6 La1 O4 75.93(12) 3_655 2_645 ?
O9 La1 O4 139.93(12) 4_665 2_645 ?
O10 La1 O13 74.25(12) 2_545 . ?
O7 La1 O13 133.79(12) 1_655 . ?
O2 La1 O13 139.71(12) . . ?
O6 La1 O13 72.14(12) 3_655 . ?
O9 La1 O13 69.09(12) 4_665 . ?
O4 La1 O13 131.93(12) 2_645 . ?
O10 La1 O14 144.10(13) 2_545 . ?
O7 La1 O14 66.48(13) 1_655 . ?
O2 La1 O14 111.44(13) . . ?
O6 La1 O14 75.67(13) 3_655 . ?
O9 La1 O14 82.16(13) 4_665 . ?
O4 La1 O14 133.93(13) 2_645 . ?
O13 La1 O14 69.88(12) . . ?
O2 C1 O1 123.7(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 118.2(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 O5 117.7(4) . . ?
C3 C4 O5 120.8(4) . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 C8 118.1(4) . . ?
C7 C6 C8 122.0(4) . . ?
C2 C7 C6 120.1(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O4 C8 O3 123.8(5) . . ?
O4 C8 C6 120.4(4) . . ?
O3 C8 C6 115.8(4) . . ?
O7 C9 O6 123.4(4) . . ?
O7 C9 C10 117.8(4) . . ?
O6 C9 C10 118.7(4) . . ?
C11 C10 C15 121.0(4) . . ?
C11 C10 C9 120.4(4) . . ?
C15 C10 C9 118.5(4) . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
O5 C12 C13 115.0(4) . . ?
O5 C12 C11 124.7(4) . . ?
C13 C12 C11 120.3(5) . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.7(4) . . ?
C13 C14 O8 119.4(4) . . ?
C15 C14 O8 118.8(4) . . ?
C14 C15 C10 118.3(4) . . ?
C14 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
O8 C16 C21 123.5(4) . . ?
O8 C16 C17 116.5(4) . . ?
C21 C16 C17 120.0(5) . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 C23 118.6(5) . . ?
C19 C18 C23 120.5(5) . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 C22 120.2(4) . . ?
C19 C20 C22 120.1(4) . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O10 C22 O9 123.7(5) . . ?
O10 C22 C20 118.6(4) . . ?
O9 C22 C20 117.6(4) . . ?
O11 C23 O12 122.8(5) . . ?
O11 C23 C18 122.5(5) . . ?
O12 C23 C18 114.7(5) . . ?
C1 O2 La1 137.6(3) . . ?
C8 O3 H3A 109.5 . . ?
C8 O4 La1 145.9(3) . 2_655 ?
C12 O5 C4 118.1(4) . . ?
C9 O6 La1 138.0(3) . 3_655 ?
C9 O7 La1 154.2(3) . 1_455 ?
C16 O8 C14 118.3(4) . . ?
C22 O9 La1 133.3(3) . 4_566 ?
C22 O10 La1 154.3(3) . 2 ?
C23 O12 H12 109.5 . . ?
La1 O13 H13B 125.7 . . ?
La1 O13 H13A 129.2 . . ?
H13B O13 H13A 97.9 . . ?
La1 O14 H14A 120.0 . . ?
La1 O14 H14B 120.0 . . ?
H14A O14 H14B 120.0 . . ?
H15A O15 H15B 105.6 . . ?

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
O2 C1 C2 C7 3.3(7) . . . . ?
O1 C1 C2 C7 -174.6(5) . . . . ?
O2 C1 C2 C3 -179.8(5) . . . . ?
O1 C1 C2 C3 2.3(7) . . . . ?
C7 C2 C3 C4 3.2(7) . . . . ?
C1 C2 C3 C4 -173.7(4) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C2 C3 C4 O5 -178.7(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
O5 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 0.9(7) . . . . ?
C4 C5 C6 C8 -178.5(4) . . . . ?
C3 C2 C7 C6 -1.8(7) . . . . ?
C1 C2 C7 C6 175.2(4) . . . . ?
C5 C6 C7 C2 -0.3(7) . . . . ?
C8 C6 C7 C2 179.1(5) . . . . ?
C5 C6 C8 O4 0.2(7) . . . . ?
C7 C6 C8 O4 -179.2(5) . . . . ?
C5 C6 C8 O3 179.4(4) . . . . ?
C7 C6 C8 O3 0.0(7) . . . . ?
O7 C9 C10 C11 168.1(4) . . . . ?
O6 C9 C10 C11 -10.6(7) . . . . ?
O7 C9 C10 C15 -9.7(7) . . . . ?
O6 C9 C10 C15 171.5(4) . . . . ?
C15 C10 C11 C12 1.9(7) . . . . ?
C9 C10 C11 C12 -175.9(4) . . . . ?
C10 C11 C12 O5 179.1(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
O5 C12 C13 C14 179.2(4) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C12 C13 C14 O8 177.9(4) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
O8 C14 C15 C10 -176.3(4) . . . . ?
C11 C10 C15 C14 -2.0(7) . . . . ?
C9 C10 C15 C14 175.8(4) . . . . ?
O8 C16 C17 C18 179.8(5) . . . . ?
C21 C16 C17 C18 1.5(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C16 C17 C18 C23 179.9(5) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C23 C18 C19 C20 178.4(5) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C18 C19 C20 C22 -178.0(4) . . . . ?
O8 C16 C21 C20 -179.6(5) . . . . ?
C17 C16 C21 C20 -1.4(8) . . . . ?
C19 C20 C21 C16 -0.4(7) . . . . ?
C22 C20 C21 C16 179.7(5) . . . . ?
C21 C20 C22 O10 173.9(5) . . . . ?
C19 C20 C22 O10 -6.1(7) . . . . ?
C21 C20 C22 O9 -7.9(7) . . . . ?
C19 C20 C22 O9 172.2(5) . . . . ?
C17 C18 C23 O11 9.6(8) . . . . ?
C19 C18 C23 O11 -170.7(5) . . . . ?
C17 C18 C23 O12 -169.7(5) . . . . ?
C19 C18 C23 O12 10.0(8) . . . . ?
O1 C1 O2 La1 42.1(8) . . . . ?
C2 C1 O2 La1 -135.6(4) . . . . ?
O3 C8 O4 La1 -37.5(9) . . . 2_655 ?
C6 C8 O4 La1 141.7(5) . . . 2_655 ?
C13 C12 O5 C4 -178.1(4) . . . . ?
C11 C12 O5 C4 2.5(7) . . . . ?
C5 C4 O5 C12 111.7(5) . . . . ?
C3 C4 O5 C12 -72.1(6) . . . . ?
O7 C9 O6 La1 -65.8(7) . . . 3_655 ?
C10 C9 O6 La1 112.8(5) . . . 3_655 ?
O6 C9 O7 La1 -46.2(10) . . . 1_455 ?
C10 C9 O7 La1 135.1(6) . . . 1_455 ?
C21 C16 O8 C14 -14.7(7) . . . . ?
C17 C16 O8 C14 167.0(5) . . . . ?
C13 C14 O8 C16 90.3(6) . . . . ?
C15 C14 O8 C16 -93.0(5) . . . . ?
O10 C22 O9 La1 29.4(7) . . . 4_566 ?
C20 C22 O9 La1 -148.7(3) . . . 4_566 ?
O9 C22 O10 La1 102.5(8) . . . 2 ?
C20 C22 O10 La1 -79.4(8) . . . 2 ?

_refine_diff_density_max         2.274
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.153

####################################################################### 
# 
# 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_eu+L79-4
_database_code_depnum_ccdc_archive 'CCDC 1956550'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Eu O15'
_chemical_formula_weight         685.33

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0093(6)
_cell_length_b                   16.7313(9)
_cell_length_c                   13.0739(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.0393(14)
_cell_angle_gamma                90
_cell_volume                     2232.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9747
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.5705
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28293
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.435
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5505
_reflns_number_gt                4002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0036P)²+10.9430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5505
_refine_ls_number_parameters     354
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0620
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.062
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.75756(2) 0.00537(2) 0.51404(2) 0.01431(7) Uani 1 1 d . . . . .
C1 C 0.5045(5) 0.1244(3) 0.5223(4) 0.0205(12) Uani 1 1 d . . . . .
C2 C 0.4773(4) 0.2084(3) 0.5487(4) 0.0179(10) Uani 1 1 d . . . . .
C3 C 0.3869(4) 0.2222(3) 0.5966(4) 0.0193(10) Uani 1 1 d . . . . .
H3 H 0.3404 0.1799 0.6103 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3660(5) 0.2992(3) 0.6239(4) 0.0192(10) Uani 1 1 d . . . . .
C5 C 0.2716(5) 0.3168(3) 0.6770(4) 0.0252(12) Uani 1 1 d . . . . .
C6 C 0.4309(5) 0.3629(3) 0.6010(4) 0.0219(11) Uani 1 1 d . . . . .
H6 H 0.4161 0.4146 0.6199 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5188(5) 0.3493(3) 0.5495(4) 0.0201(11) Uani 1 1 d . . . . .
C8 C 0.5448(4) 0.2718(3) 0.5250(4) 0.0196(11) Uani 1 1 d . . . . .
H8 H 0.6062 0.2625 0.4933 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6460(5) 0.4085(3) 0.4573(4) 0.0184(10) Uani 1 1 d . . . . .
C10 C 0.5829(5) 0.4262(3) 0.3474(4) 0.0202(11) Uani 1 1 d . . . . .
H10 H 0.4946 0.4401 0.3193 0.024 Uiso 1 1 calc R U . . .
C11 C 0.6540(4) 0.4229(3) 0.2785(4) 0.0163(10) Uani 1 1 d . . . . .
C12 C 0.5876(5) 0.4463(3) 0.1598(4) 0.0191(10) Uani 1 1 d . . . . .
C13 C 0.7850(4) 0.4001(3) 0.3207(4) 0.0179(10) Uani 1 1 d . . . . .
H13 H 0.8316 0.3962 0.2745 0.021 Uiso 1 1 calc R U . . .
C14 C 0.8451(4) 0.3833(3) 0.4314(4) 0.0178(10) Uani 1 1 d . . . . .
C15 C 0.7773(4) 0.3876(3) 0.5019(4) 0.0196(11) Uani 1 1 d . . . . .
H15 H 0.8187 0.3769 0.5769 0.024 Uiso 1 1 calc R U . . .
C16 C 1.0474(4) 0.3497(3) 0.4174(4) 0.0194(11) Uani 1 1 d . . . . .
C17 C 1.0869(4) 0.4132(3) 0.3710(4) 0.0202(11) Uani 1 1 d . . . . .
H17 H 1.0636 0.4649 0.3821 0.024 Uiso 1 1 calc R U . . .
C18 C 1.1614(4) 0.4000(3) 0.3077(4) 0.0157(10) Uani 1 1 d . . . . .
C19 C 1.1907(4) 0.4684(3) 0.2453(4) 0.0184(10) Uani 1 1 d . . . . .
C20 C 1.2017(4) 0.3226(3) 0.2967(4) 0.0186(10) Uani 1 1 d . . . . .
H20 H 1.2531 0.3135 0.2554 0.022 Uiso 1 1 calc R U . . .
C21 C 1.1652(4) 0.2591(3) 0.3476(4) 0.0176(10) Uani 1 1 d . . . . .
C22 C 1.2087(5) 0.1758(3) 0.3405(4) 0.0208(11) Uani 1 1 d . . . . .
C29 C 1.0861(5) 0.2727(3) 0.4064(4) 0.0216(11) Uani 1 1 d . . . . .
H29 H 1.0589 0.2302 0.4385 0.026 Uiso 1 1 calc R U . . .
O1 O 0.6025(3) 0.11344(19) 0.4943(3) 0.0276(9) Uani 1 1 d . . . . .
O2 O 0.4316(3) 0.06982(19) 0.5314(3) 0.0247(8) Uani 1 1 d . . . . .
O3 O 0.1957(4) 0.2569(2) 0.6775(4) 0.0440(11) Uani 1 1 d . . . . .
H3A H 0.1460 0.2705 0.7080 0.066 Uiso 1 1 calc R U . . .
O4 O 0.2661(4) 0.3817(2) 0.7177(4) 0.0439(11) Uani 1 1 d . . . . .
O5 O 0.5783(3) 0.41625(19) 0.5280(3) 0.0219(8) Uani 1 1 d . . . . .
O6 O 0.4770(3) 0.4784(2) 0.1313(3) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.6459(3) 0.43320(19) 0.0938(3) 0.0233(8) Uani 1 1 d . . . . .
O8 O 0.9750(3) 0.3612(2) 0.4832(3) 0.0257(9) Uani 1 1 d . . . . .
O9 O 1.1761(3) 0.12048(19) 0.3874(3) 0.0242(8) Uani 1 1 d . . . . .
O10 O 1.2829(4) 0.1670(2) 0.2842(3) 0.0283(8) Uani 1 1 d . . . . .
H10A H 1.2985 0.1194 0.2805 0.042 Uiso 1 1 calc R U . . .
O11 O 1.2584(3) 0.4564(2) 0.1898(3) 0.0253(8) Uani 1 1 d . . . . .
O12 O 1.1404(3) 0.53543(19) 0.2526(3) 0.0235(8) Uani 1 1 d . . . . .
O13 O 0.8663(4) 0.1133(2) 0.4492(3) 0.0435(11) Uani 1 1 d . . . . .
H13A H 0.8463 0.1201 0.3771 0.065 Uiso 1 1 d R U . . .
H13B H 0.9247 0.1204 0.5000 0.065 Uiso 1 1 d R U . . .
O14 O 0.6295(3) 0.0314(2) 0.3195(3) 0.0281(8) Uani 1 1 d D . . . .
H14A H 0.6365 0.0595 0.2685 0.042 Uiso 1 1 d DR U . . .
H14B H 0.5503 0.0328 0.3050 0.042 Uiso 1 1 d DR U . . .
O15 O 0.0437(5) 0.2903(3) 0.7827(4) 0.0775(17) Uani 1 1 d . . . . .
H15A H -0.0244 0.2641 0.7568 0.116 Uiso 1 1 d R U . . .
H15B H 0.0463 0.3088 0.8417 0.116 Uiso 1 1 d R 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
Eu1 O2 2.312(3) 3_656 ?
Eu1 O6 2.341(3) 4_666 ?
Eu1 O11 2.382(3) 4_566 ?
Eu1 O7 2.388(3) 2_645 ?
Eu1 O9 2.433(3) 3_756 ?
Eu1 O1 2.433(3) . ?
Eu1 O14 2.441(3) . ?
Eu1 O13 2.484(4) . ?
Eu1 H13B 2.7159 . ?
C1 O2 1.249(5) . ?
C1 O1 1.276(5) . ?
C1 C2 1.504(6) . ?
C2 C3 1.379(6) . ?
C2 C8 1.396(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.377(6) . ?
C4 C5 1.481(6) . ?
C5 O4 1.219(6) . ?
C5 O3 1.307(6) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9300 . ?
C7 O5 1.379(5) . ?
C7 C8 1.390(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(7) . ?
C9 C15 1.385(6) . ?
C9 O5 1.395(5) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.390(6) . ?
C11 C12 1.499(6) . ?
C12 O6 1.252(5) . ?
C12 O7 1.273(5) . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 O8 1.383(5) . ?
C14 C15 1.389(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(6) . ?
C16 C29 1.381(7) . ?
C16 O8 1.388(5) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.393(6) . ?
C18 C19 1.509(6) . ?
C19 O11 1.236(5) . ?
C19 O12 1.271(5) . ?
C20 C21 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C29 1.381(6) . ?
C21 C22 1.489(6) . ?
C22 O9 1.236(5) . ?
C22 O10 1.297(6) . ?
C29 H29 0.9300 . ?
O2 Eu1 2.312(3) 3_656 ?
O3 H3A 0.8200 . ?
O6 Eu1 2.341(3) 4_565 ?
O7 Eu1 2.388(3) 2_655 ?
O9 Eu1 2.433(3) 3_756 ?
O10 H10A 0.8200 . ?
O11 Eu1 2.382(3) 4_665 ?
O13 H13A 0.8910 . ?
O13 H13B 0.7407 . ?
O14 H14A 0.8432 . ?
O14 H14B 0.8200 . ?
O15 H15A 0.8231 . ?
O15 H15B 0.8210 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O6 147.14(12) 3_656 4_666 ?
O2 Eu1 O11 94.06(12) 3_656 4_566 ?
O6 Eu1 O11 72.98(11) 4_666 4_566 ?
O2 Eu1 O7 97.52(11) 3_656 2_645 ?
O6 Eu1 O7 82.34(11) 4_666 2_645 ?
O11 Eu1 O7 149.76(12) 4_566 2_645 ?
O2 Eu1 O9 74.21(11) 3_656 3_756 ?
O6 Eu1 O9 73.88(12) 4_666 3_756 ?
O11 Eu1 O9 80.19(11) 4_566 3_756 ?
O7 Eu1 O9 76.30(11) 2_645 3_756 ?
O2 Eu1 O1 81.28(12) 3_656 . ?
O6 Eu1 O1 119.60(12) 4_666 . ?
O11 Eu1 O1 69.62(12) 4_566 . ?
O7 Eu1 O1 139.76(12) 2_645 . ?
O9 Eu1 O1 139.35(11) 3_756 . ?
O2 Eu1 O14 73.55(12) 3_656 . ?
O6 Eu1 O14 135.45(11) 4_666 . ?
O11 Eu1 O14 138.54(11) 4_566 . ?
O7 Eu1 O14 71.69(11) 2_645 . ?
O9 Eu1 O14 130.35(11) 3_756 . ?
O1 Eu1 O14 69.44(12) . . ?
O2 Eu1 O13 144.17(13) 3_656 . ?
O6 Eu1 O13 68.19(12) 4_666 . ?
O11 Eu1 O13 107.83(13) 4_566 . ?
O7 Eu1 O13 77.75(13) 2_645 . ?
O9 Eu1 O13 136.22(12) 3_756 . ?
O1 Eu1 O13 80.36(12) . . ?
O14 Eu1 O13 71.26(12) . . ?
O2 Eu1 H13B 159.4 3_656 . ?
O6 Eu1 H13B 53.4 4_666 . ?
O11 Eu1 H13B 96.8 4_566 . ?
O7 Eu1 H13B 81.7 2_645 . ?
O9 Eu1 H13B 124.9 3_756 . ?
O1 Eu1 H13B 86.1 . . ?
O14 Eu1 H13B 86.8 . . ?
O13 Eu1 H13B 15.6 . . ?
O2 C1 O1 124.4(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 117.5(4) . . ?
C3 C2 C8 120.5(4) . . ?
C3 C2 C1 120.0(4) . . ?
C8 C2 C1 119.5(4) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C6 C4 C3 121.1(4) . . ?
C6 C4 C5 117.4(4) . . ?
C3 C4 C5 121.5(4) . . ?
O4 C5 O3 122.9(5) . . ?
O4 C5 C4 122.7(5) . . ?
O3 C5 C4 114.3(4) . . ?
C4 C6 C7 119.4(4) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
O5 C7 C6 115.8(4) . . ?
O5 C7 C8 123.8(4) . . ?
C6 C7 C8 120.4(4) . . ?
C7 C8 C2 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C2 C8 H8 120.5 . . ?
C10 C9 C15 122.3(4) . . ?
C10 C9 O5 119.2(4) . . ?
C15 C9 O5 118.5(4) . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C13 C11 C10 120.2(4) . . ?
C13 C11 C12 120.9(4) . . ?
C10 C11 C12 118.9(4) . . ?
O6 C12 O7 123.6(4) . . ?
O6 C12 C11 117.5(4) . . ?
O7 C12 C11 118.9(4) . . ?
C14 C13 C11 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
C13 C14 O8 124.8(4) . . ?
C13 C14 C15 121.4(4) . . ?
O8 C14 C15 113.8(4) . . ?
C9 C15 C14 118.0(4) . . ?
C9 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C17 C16 C29 121.0(4) . . ?
C17 C16 O8 121.1(4) . . ?
C29 C16 O8 117.7(4) . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C20 119.5(4) . . ?
C17 C18 C19 119.9(4) . . ?
C20 C18 C19 120.5(4) . . ?
O11 C19 O12 124.2(4) . . ?
O11 C19 C18 119.6(4) . . ?
O12 C19 C18 116.2(4) . . ?
C21 C20 C18 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C29 C21 C20 119.8(4) . . ?
C29 C21 C22 118.2(4) . . ?
C20 C21 C22 122.0(4) . . ?
O9 C22 O10 124.0(4) . . ?
O9 C22 C21 120.7(4) . . ?
O10 C22 C21 115.3(4) . . ?
C21 C29 C16 119.6(4) . . ?
C21 C29 H29 120.2 . . ?
C16 C29 H29 120.2 . . ?
C1 O1 Eu1 135.3(3) . . ?
C1 O2 Eu1 157.1(3) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 118.2(3) . . ?
C12 O6 Eu1 153.3(3) . 4_565 ?
C12 O7 Eu1 139.7(3) . 2_655 ?
C14 O8 C16 117.6(4) . . ?
C22 O9 Eu1 145.6(3) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Eu1 137.5(3) . 4_665 ?
Eu1 O13 H13A 119.6 . . ?
Eu1 O13 H13B 100.2 . . ?
H13A O13 H13B 135.6 . . ?
Eu1 O14 H14A 137.3 . . ?
Eu1 O14 H14B 113.3 . . ?
H14A O14 H14B 101.9 . . ?
H15A O15 H15B 107.1 . . ?

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
O2 C1 C2 C3 9.2(7) . . . . ?
O1 C1 C2 C3 -169.4(4) . . . . ?
O2 C1 C2 C8 -171.2(4) . . . . ?
O1 C1 C2 C8 10.2(7) . . . . ?
C8 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
C2 C3 C4 C6 2.1(7) . . . . ?
C2 C3 C4 C5 -179.0(4) . . . . ?
C6 C4 C5 O4 -13.0(8) . . . . ?
C3 C4 C5 O4 168.1(5) . . . . ?
C6 C4 C5 O3 167.6(5) . . . . ?
C3 C4 C5 O3 -11.3(7) . . . . ?
C3 C4 C6 C7 0.0(7) . . . . ?
C5 C4 C6 C7 -178.9(5) . . . . ?
C4 C6 C7 O5 179.1(4) . . . . ?
C4 C6 C7 C8 -2.4(7) . . . . ?
O5 C7 C8 C2 -178.9(4) . . . . ?
C6 C7 C8 C2 2.7(7) . . . . ?
C3 C2 C8 C7 -0.5(7) . . . . ?
C1 C2 C8 C7 179.9(4) . . . . ?
C15 C9 C10 C11 0.0(7) . . . . ?
O5 C9 C10 C11 176.1(4) . . . . ?
C9 C10 C11 C13 1.7(7) . . . . ?
C9 C10 C11 C12 -176.8(4) . . . . ?
C13 C11 C12 O6 -168.7(4) . . . . ?
C10 C11 C12 O6 9.8(6) . . . . ?
C13 C11 C12 O7 10.9(7) . . . . ?
C10 C11 C12 O7 -170.6(4) . . . . ?
C10 C11 C13 C14 -2.1(7) . . . . ?
C12 C11 C13 C14 176.4(4) . . . . ?
C11 C13 C14 O8 -179.0(4) . . . . ?
C11 C13 C14 C15 0.8(7) . . . . ?
C10 C9 C15 C14 -1.3(7) . . . . ?
O5 C9 C15 C14 -177.4(4) . . . . ?
C13 C14 C15 C9 0.8(7) . . . . ?
O8 C14 C15 C9 -179.3(4) . . . . ?
C29 C16 C17 C18 3.1(7) . . . . ?
O8 C16 C17 C18 178.6(4) . . . . ?
C16 C17 C18 C20 -3.5(7) . . . . ?
C16 C17 C18 C19 172.5(4) . . . . ?
C17 C18 C19 O11 179.2(4) . . . . ?
C20 C18 C19 O11 -4.8(7) . . . . ?
C17 C18 C19 O12 -1.9(6) . . . . ?
C20 C18 C19 O12 174.0(4) . . . . ?
C17 C18 C20 C21 1.1(7) . . . . ?
C19 C18 C20 C21 -174.9(4) . . . . ?
C18 C20 C21 C29 1.7(7) . . . . ?
C18 C20 C21 C22 -178.5(4) . . . . ?
C29 C21 C22 O9 -1.0(7) . . . . ?
C20 C21 C22 O9 179.2(4) . . . . ?
C29 C21 C22 O10 -179.9(4) . . . . ?
C20 C21 C22 O10 0.3(7) . . . . ?
C20 C21 C29 C16 -2.2(7) . . . . ?
C22 C21 C29 C16 178.0(4) . . . . ?
C17 C16 C29 C21 -0.2(7) . . . . ?
O8 C16 C29 C21 -175.9(4) . . . . ?
O2 C1 O1 Eu1 -29.6(8) . . . . ?
C2 C1 O1 Eu1 148.9(3) . . . . ?
O1 C1 O2 Eu1 -109.2(8) . . . 3_656 ?
C2 C1 O2 Eu1 72.3(9) . . . 3_656 ?
C6 C7 O5 C9 -167.2(4) . . . . ?
C8 C7 O5 C9 14.4(7) . . . . ?
C10 C9 O5 C7 94.9(5) . . . . ?
C15 C9 O5 C7 -88.8(5) . . . . ?
O7 C12 O6 Eu1 46.1(10) . . . 4_565 ?
C11 C12 O6 Eu1 -134.3(6) . . . 4_565 ?
O6 C12 O7 Eu1 66.3(7) . . . 2_655 ?
C11 C12 O7 Eu1 -113.2(5) . . . 2_655 ?
C13 C14 O8 C16 -4.8(7) . . . . ?
C15 C14 O8 C16 175.4(4) . . . . ?
C17 C16 O8 C14 73.0(6) . . . . ?
C29 C16 O8 C14 -111.4(5) . . . . ?
O10 C22 O9 Eu1 34.2(9) . . . 3_756 ?
C21 C22 O9 Eu1 -144.7(4) . . . 3_756 ?
O12 C19 O11 Eu1 -40.6(7) . . . 4_665 ?
C18 C19 O11 Eu1 138.1(4) . . . 4_665 ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_Nd+L79
_database_code_depnum_ccdc_archive 'CCDC 1956548'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 Nd O15'
_chemical_formula_weight         677.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0859(9)
_cell_length_b                   16.7946(11)
_cell_length_c                   13.1735(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.1255(19)
_cell_angle_gamma                90
_cell_volume                     2272.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9048
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   0.6524
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28896
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5646
_reflns_number_gt                4010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+44.9789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5646
_refine_ls_number_parameters     354
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.314
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.75631(4) 0.00568(2) 0.51349(3) 0.01561(11) Uani 1 1 d . . . . .
C1 C 0.5067(8) 0.1276(4) 0.5227(6) 0.0212(17) Uani 1 1 d . . . . .
C2 C 0.4798(7) 0.2112(4) 0.5482(6) 0.0178(15) Uani 1 1 d . . . . .
C3 C 0.3886(7) 0.2254(4) 0.5956(6) 0.0199(16) Uani 1 1 d . . . . .
H3 H 0.3419 0.1834 0.6091 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3685(8) 0.3015(5) 0.6220(6) 0.0215(16) Uani 1 1 d . . . . .
C5 C 0.2744(8) 0.3197(5) 0.6754(7) 0.0263(18) Uani 1 1 d . . . . .
C6 C 0.4338(8) 0.3646(4) 0.5990(6) 0.0223(17) Uani 1 1 d . . . . .
H6 H 0.4192 0.4162 0.6171 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5218(7) 0.3502(4) 0.5484(6) 0.0205(16) Uani 1 1 d . . . . .
C8 C 0.5461(7) 0.2736(4) 0.5244(6) 0.0199(15) Uani 1 1 d . . . . .
H8 H 0.6066 0.2638 0.4926 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6487(8) 0.4074(4) 0.4573(6) 0.0212(16) Uani 1 1 d . . . . .
C10 C 0.5846(8) 0.4241(4) 0.3474(6) 0.0210(16) Uani 1 1 d . . . . .
H10 H 0.4968 0.4378 0.3196 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6550(7) 0.4201(4) 0.2788(6) 0.0169(15) Uani 1 1 d . . . . .
C12 C 0.5898(7) 0.4434(5) 0.1607(6) 0.0216(16) Uani 1 1 d . . . . .
C13 C 0.7848(7) 0.3974(4) 0.3207(6) 0.0184(15) Uani 1 1 d . . . . .
H13 H 0.8304 0.3927 0.2745 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8458(7) 0.3818(4) 0.4310(6) 0.0194(15) Uani 1 1 d . . . . .
C15 C 0.7791(8) 0.3865(5) 0.5010(6) 0.0228(17) Uani 1 1 d . . . . .
H15 H 0.8207 0.3758 0.5754 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0475(7) 0.3486(5) 0.4167(6) 0.0195(16) Uani 1 1 d . . . . .
C17 C 1.0861(7) 0.4124(4) 0.3711(6) 0.0192(15) Uani 1 1 d . . . . .
H17 H 1.0623 0.4637 0.3825 0.023 Uiso 1 1 calc R U . . .
C18 C 1.1609(7) 0.4005(4) 0.3078(6) 0.0186(15) Uani 1 1 d . . . . .
C19 C 1.1904(7) 0.4685(4) 0.2475(6) 0.0185(15) Uani 1 1 d . . . . .
C20 C 1.2014(7) 0.3233(4) 0.2970(6) 0.0191(16) Uani 1 1 d . . . . .
H20 H 1.2527 0.3144 0.2562 0.023 Uiso 1 1 calc R U . . .
C21 C 1.1657(7) 0.2602(4) 0.3467(6) 0.0202(16) Uani 1 1 d . . . . .
C22 C 1.2096(7) 0.1782(4) 0.3391(6) 0.0206(16) Uani 1 1 d . . . . .
C29 C 1.0873(7) 0.2728(5) 0.4053(6) 0.0217(16) Uani 1 1 d . . . . .
H29 H 1.0614 0.2300 0.4371 0.026 Uiso 1 1 calc R U . . .
O1 O 0.6012(6) 0.1165(3) 0.4928(5) 0.0296(13) Uani 1 1 d . . . . .
O2 O 0.4346(5) 0.0731(3) 0.5340(5) 0.0264(13) Uani 1 1 d . . . . .
O3 O 0.2018(7) 0.2597(4) 0.6780(6) 0.0449(18) Uani 1 1 d . . . . .
H3A H 0.1602 0.2710 0.7160 0.067 Uiso 1 1 calc R U . . .
O4 O 0.2687(7) 0.3841(4) 0.7138(6) 0.0423(17) Uani 1 1 d . . . . .
O5 O 0.5818(6) 0.4161(3) 0.5274(4) 0.0249(12) Uani 1 1 d . . . . .
O6 O 0.4789(5) 0.4755(4) 0.1324(5) 0.0314(14) Uani 1 1 d . . . . .
O7 O 0.6458(5) 0.4302(3) 0.0947(4) 0.0245(12) Uani 1 1 d . . . . .
O8 O 0.9748(5) 0.3596(4) 0.4813(4) 0.0264(13) Uani 1 1 d . . . . .
O9 O 1.1766(5) 0.1228(3) 0.3853(5) 0.0262(12) Uani 1 1 d . . . . .
O10 O 1.2834(6) 0.1694(3) 0.2843(5) 0.0290(13) Uani 1 1 d . . . . .
H10A H 1.2842 0.1224 0.2677 0.044 Uiso 1 1 calc R U . . .
O11 O 1.2573(6) 0.4568(3) 0.1917(5) 0.0274(13) Uani 1 1 d . . . . .
H11A H 0.6358 0.0607 0.2696 0.041 Uiso 1 1 d R U . . .
H11B H 0.5438 0.0158 0.3259 0.041 Uiso 1 1 d R U . . .
O12 O 1.1406(5) 0.5369(3) 0.2535(5) 0.0238(12) Uani 1 1 d . . . . .
O13 O 0.8695(6) 0.1140(4) 0.4451(5) 0.0418(17) Uani 1 1 d . . . . .
H13A H 0.8496 0.1208 0.3730 0.063 Uiso 1 1 d R U . . .
H13B H 0.9280 0.1211 0.4959 0.063 Uiso 1 1 d R U . . .
O14 O 0.6264(5) 0.0337(4) 0.3156(5) 0.0301(13) Uani 1 1 d . . . . .
O15 O 0.0485(9) 0.2891(5) 0.7816(8) 0.072(3) Uani 1 1 d D . . . .
H15B H 0.0620 0.2986 0.8496 0.109 Uiso 1 1 d DR U . . .
H15A H -0.0252 0.2646 0.7574 0.109 Uiso 1 1 d DR 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
Nd1 O2 2.371(5) 3_656 ?
Nd1 O6 2.394(5) 4_666 ?
Nd1 O11 2.427(5) 4_566 ?
Nd1 O7 2.446(5) 2_645 ?
Nd1 O1 2.478(5) . ?
Nd1 O9 2.498(5) 3_756 ?
Nd1 O14 2.503(6) . ?
Nd1 O13 2.559(6) . ?
C1 O2 1.262(9) . ?
C1 O1 1.264(9) . ?
C1 C2 1.499(10) . ?
C2 C8 1.382(10) . ?
C2 C3 1.394(10) . ?
C3 C4 1.365(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.379(11) . ?
C4 C5 1.493(11) . ?
C5 O4 1.206(10) . ?
C5 O3 1.298(10) . ?
C6 C7 1.395(10) . ?
C6 H6 0.9300 . ?
C7 O5 1.373(9) . ?
C7 C8 1.375(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(11) . ?
C9 C15 1.385(11) . ?
C9 O5 1.393(8) . ?
C10 C11 1.400(10) . ?
C10 H10 0.9300 . ?
C11 C13 1.387(10) . ?
C11 C12 1.499(10) . ?
C12 O6 1.263(9) . ?
C12 O7 1.264(9) . ?
C13 C14 1.378(10) . ?
C13 H13 0.9300 . ?
C14 O8 1.382(9) . ?
C14 C15 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C29 1.373(11) . ?
C16 C17 1.374(10) . ?
C16 O8 1.386(9) . ?
C17 C18 1.394(10) . ?
C17 H17 0.9300 . ?
C18 C20 1.397(10) . ?
C18 C19 1.497(10) . ?
C19 O11 1.241(9) . ?
C19 O12 1.289(9) . ?
C20 C21 1.379(10) . ?
C20 H20 0.9300 . ?
C21 C29 1.379(11) . ?
C21 C22 1.476(10) . ?
C22 O9 1.240(9) . ?
C22 O10 1.288(9) . ?
C29 H29 0.9300 . ?
O2 Nd1 2.371(5) 3_656 ?
O3 H3A 0.8200 . ?
O6 Nd1 2.394(5) 4_565 ?
O7 Nd1 2.446(5) 2_655 ?
O9 Nd1 2.498(5) 3_756 ?
O10 H10A 0.8200 . ?
O11 Nd1 2.427(5) 4_665 ?
O13 H13A 0.8975 . ?
O13 H13B 0.7452 . ?
O14 H11A 0.7942 . ?
O14 H11B 1.0201 . ?
O15 H15B 0.8660 . ?
O15 H15A 0.8614 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O6 147.6(2) 3_656 4_666 ?
O2 Nd1 O11 94.51(19) 3_656 4_566 ?
O6 Nd1 O11 72.83(19) 4_666 4_566 ?
O2 Nd1 O7 96.00(19) 3_656 2_645 ?
O6 Nd1 O7 82.86(19) 4_666 2_645 ?
O11 Nd1 O7 149.00(19) 4_566 2_645 ?
O2 Nd1 O1 82.91(19) 3_656 . ?
O6 Nd1 O1 118.3(2) 4_666 . ?
O11 Nd1 O1 70.2(2) 4_566 . ?
O7 Nd1 O1 140.08(19) 2_645 . ?
O2 Nd1 O9 73.49(18) 3_656 3_756 ?
O6 Nd1 O9 74.8(2) 4_666 3_756 ?
O11 Nd1 O9 79.39(19) 4_566 3_756 ?
O7 Nd1 O9 75.84(18) 2_645 3_756 ?
O1 Nd1 O9 139.65(19) . 3_756 ?
O2 Nd1 O14 73.95(19) 3_656 . ?
O6 Nd1 O14 134.73(19) 4_666 . ?
O11 Nd1 O14 138.6(2) 4_566 . ?
O7 Nd1 O14 72.40(19) 2_645 . ?
O1 Nd1 O14 69.0(2) . . ?
O9 Nd1 O14 131.09(19) 3_756 . ?
O2 Nd1 O13 144.2(2) 3_656 . ?
O6 Nd1 O13 67.4(2) 4_666 . ?
O11 Nd1 O13 109.4(2) 4_566 . ?
O7 Nd1 O13 77.2(2) 2_645 . ?
O1 Nd1 O13 80.8(2) . . ?
O9 Nd1 O13 135.6(2) 3_756 . ?
O14 Nd1 O13 70.47(19) . . ?
O2 C1 O1 124.5(7) . . ?
O2 C1 C2 117.7(7) . . ?
O1 C1 C2 117.8(7) . . ?
C8 C2 C3 120.6(7) . . ?
C8 C2 C1 119.4(7) . . ?
C3 C2 C1 120.0(7) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C6 120.9(7) . . ?
C3 C4 C5 121.4(7) . . ?
C6 C4 C5 117.7(7) . . ?
O4 C5 O3 123.7(8) . . ?
O4 C5 C4 122.5(8) . . ?
O3 C5 C4 113.8(7) . . ?
C4 C6 C7 119.4(7) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
O5 C7 C8 123.8(7) . . ?
O5 C7 C6 115.9(6) . . ?
C8 C7 C6 120.3(7) . . ?
C7 C8 C2 119.4(7) . . ?
C7 C8 H8 120.3 . . ?
C2 C8 H8 120.3 . . ?
C10 C9 C15 122.2(7) . . ?
C10 C9 O5 118.8(7) . . ?
C15 C9 O5 118.9(7) . . ?
C9 C10 C11 118.4(7) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C13 C11 C10 120.2(7) . . ?
C13 C11 C12 120.4(6) . . ?
C10 C11 C12 119.3(7) . . ?
O6 C12 O7 123.2(7) . . ?
O6 C12 C11 116.9(7) . . ?
O7 C12 C11 119.9(7) . . ?
C14 C13 C11 119.7(7) . . ?
C14 C13 H13 120.1 . . ?
C11 C13 H13 120.1 . . ?
C13 C14 O8 124.4(7) . . ?
C13 C14 C15 121.3(7) . . ?
O8 C14 C15 114.3(7) . . ?
C14 C15 C9 118.2(7) . . ?
C14 C15 H15 120.9 . . ?
C9 C15 H15 120.9 . . ?
C29 C16 C17 120.6(7) . . ?
C29 C16 O8 118.4(7) . . ?
C17 C16 O8 120.9(7) . . ?
C16 C17 C18 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C20 118.8(7) . . ?
C17 C18 C19 120.4(7) . . ?
C20 C18 C19 120.8(7) . . ?
O11 C19 O12 122.9(7) . . ?
O11 C19 C18 119.5(7) . . ?
O12 C19 C18 117.6(6) . . ?
C21 C20 C18 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C18 C20 H20 119.9 . . ?
C20 C21 C29 120.2(7) . . ?
C20 C21 C22 121.6(7) . . ?
C29 C21 C22 118.3(7) . . ?
O9 C22 O10 123.8(7) . . ?
O9 C22 C21 120.1(7) . . ?
O10 C22 C21 116.1(7) . . ?
C16 C29 C21 120.0(7) . . ?
C16 C29 H29 120.0 . . ?
C21 C29 H29 120.0 . . ?
C1 O1 Nd1 134.4(5) . . ?
C1 O2 Nd1 156.4(5) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 117.9(6) . . ?
C12 O6 Nd1 153.9(5) . 4_565 ?
C12 O7 Nd1 138.7(5) . 2_655 ?
C14 O8 C16 118.5(6) . . ?
C22 O9 Nd1 145.8(5) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Nd1 138.2(5) . 4_665 ?
Nd1 O13 H13A 120.3 . . ?
Nd1 O13 H13B 100.0 . . ?
H13A O13 H13B 135.6 . . ?
Nd1 O14 H11A 135.4 . . ?
Nd1 O14 H11B 89.9 . . ?
H11A O14 H11B 130.7 . . ?
H15B O15 H15A 103.9 . . ?

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
O2 C1 C2 C8 -172.3(7) . . . . ?
O1 C1 C2 C8 8.7(10) . . . . ?
O2 C1 C2 C3 7.7(10) . . . . ?
O1 C1 C2 C3 -171.2(7) . . . . ?
C8 C2 C3 C4 -2.3(11) . . . . ?
C1 C2 C3 C4 177.6(7) . . . . ?
C2 C3 C4 C6 2.3(11) . . . . ?
C2 C3 C4 C5 -178.5(7) . . . . ?
C3 C4 C5 O4 168.9(8) . . . . ?
C6 C4 C5 O4 -11.8(13) . . . . ?
C3 C4 C5 O3 -10.0(12) . . . . ?
C6 C4 C5 O3 169.3(8) . . . . ?
C3 C4 C6 C7 -0.2(12) . . . . ?
C5 C4 C6 C7 -179.5(7) . . . . ?
C4 C6 C7 O5 179.4(7) . . . . ?
C4 C6 C7 C8 -1.9(12) . . . . ?
O5 C7 C8 C2 -179.6(7) . . . . ?
C6 C7 C8 C2 1.8(12) . . . . ?
C3 C2 C8 C7 0.2(11) . . . . ?
C1 C2 C8 C7 -179.7(7) . . . . ?
C15 C9 C10 C11 -0.4(11) . . . . ?
O5 C9 C10 C11 176.0(6) . . . . ?
C9 C10 C11 C13 2.0(11) . . . . ?
C9 C10 C11 C12 -175.9(7) . . . . ?
C13 C11 C12 O6 -168.9(7) . . . . ?
C10 C11 C12 O6 8.9(10) . . . . ?
C13 C11 C12 O7 11.5(11) . . . . ?
C10 C11 C12 O7 -170.7(7) . . . . ?
C10 C11 C13 C14 -2.6(11) . . . . ?
C12 C11 C13 C14 175.2(7) . . . . ?
C11 C13 C14 O8 -179.4(7) . . . . ?
C11 C13 C14 C15 1.7(11) . . . . ?
C13 C14 C15 C9 -0.1(11) . . . . ?
O8 C14 C15 C9 -179.2(7) . . . . ?
C10 C9 C15 C14 -0.5(11) . . . . ?
O5 C9 C15 C14 -176.9(7) . . . . ?
C29 C16 C17 C18 3.3(11) . . . . ?
O8 C16 C17 C18 179.0(7) . . . . ?
C16 C17 C18 C20 -3.5(11) . . . . ?
C16 C17 C18 C19 173.0(7) . . . . ?
C17 C18 C19 O11 179.8(7) . . . . ?
C20 C18 C19 O11 -3.7(11) . . . . ?
C17 C18 C19 O12 -2.4(11) . . . . ?
C20 C18 C19 O12 174.1(7) . . . . ?
C17 C18 C20 C21 1.2(11) . . . . ?
C19 C18 C20 C21 -175.4(7) . . . . ?
C18 C20 C21 C29 1.4(11) . . . . ?
C18 C20 C21 C22 -178.5(7) . . . . ?
C20 C21 C22 O9 179.5(7) . . . . ?
C29 C21 C22 O9 -0.4(11) . . . . ?
C20 C21 C22 O10 0.4(11) . . . . ?
C29 C21 C22 O10 -179.5(7) . . . . ?
C17 C16 C29 C21 -0.7(11) . . . . ?
O8 C16 C29 C21 -176.4(7) . . . . ?
C20 C21 C29 C16 -1.7(11) . . . . ?
C22 C21 C29 C16 178.2(7) . . . . ?
O2 C1 O1 Nd1 -30.1(12) . . . . ?
C2 C1 O1 Nd1 148.7(5) . . . . ?
O1 C1 O2 Nd1 -103.8(13) . . . 3_656 ?
C2 C1 O2 Nd1 77.4(14) . . . 3_656 ?
C8 C7 O5 C9 14.6(11) . . . . ?
C6 C7 O5 C9 -166.8(7) . . . . ?
C10 C9 O5 C7 93.9(8) . . . . ?
C15 C9 O5 C7 -89.6(9) . . . . ?
O7 C12 O6 Nd1 43.6(16) . . . 4_565 ?
C11 C12 O6 Nd1 -135.9(10) . . . 4_565 ?
O6 C12 O7 Nd1 67.9(11) . . . 2_655 ?
C11 C12 O7 Nd1 -112.6(8) . . . 2_655 ?
C13 C14 O8 C16 -2.9(11) . . . . ?
C15 C14 O8 C16 176.1(7) . . . . ?
C29 C16 O8 C14 -111.9(8) . . . . ?
C17 C16 O8 C14 72.3(9) . . . . ?
O10 C22 O9 Nd1 34.9(14) . . . 3_756 ?
C21 C22 O9 Nd1 -144.1(7) . . . 3_756 ?
O12 C19 O11 Nd1 -40.9(12) . . . 4_665 ?
C18 C19 O11 Nd1 136.7(6) . . . 4_665 ?

_refine_diff_density_max         1.816
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.227

####################################################################### 
# 
# 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_L79+Sm-1
_database_code_depnum_ccdc_archive 'CCDC 1956549'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 O15 Sm'
_chemical_formula_weight         683.71

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0358(8)
_cell_length_b                   16.7709(11)
_cell_length_c                   13.1223(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.0471(17)
_cell_angle_gamma                90
_cell_volume                     2251.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9599
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   0.6018
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_absorpt_coefficient_mu    2.694
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28871
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5572
_reflns_number_gt                4001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²+12.6596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5572
_refine_ls_number_parameters     354
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.75698(2) 0.00552(2) 0.51371(2) 0.01542(7) Uani 1 1 d . . . . .
C1 C 0.5061(5) 0.1256(3) 0.5226(3) 0.0184(11) Uani 1 1 d . . . . .
C2 C 0.4788(4) 0.2097(3) 0.5482(4) 0.0170(10) Uani 1 1 d . . . . .
C3 C 0.3878(5) 0.2236(3) 0.5964(4) 0.0212(11) Uani 1 1 d . . . . .
H3 H 0.3418 0.1814 0.6109 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3667(5) 0.3010(3) 0.6226(4) 0.0202(11) Uani 1 1 d . . . . .
C5 C 0.2733(5) 0.3183(3) 0.6768(4) 0.0267(12) Uani 1 1 d . . . . .
C6 C 0.4317(5) 0.3639(3) 0.5997(4) 0.0222(11) Uani 1 1 d . . . . .
H6 H 0.4169 0.4155 0.6182 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5194(5) 0.3504(3) 0.5488(4) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.5447(5) 0.2726(3) 0.5246(4) 0.0201(10) Uani 1 1 d . . . . .
H8 H 0.6058 0.2631 0.4928 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6471(5) 0.4085(3) 0.4572(4) 0.0172(10) Uani 1 1 d . . . . .
C10 C 0.5838(5) 0.4259(3) 0.3473(4) 0.0185(10) Uani 1 1 d . . . . .
H10 H 0.4958 0.4398 0.3196 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6534(4) 0.4221(3) 0.2787(4) 0.0169(10) Uani 1 1 d . . . . .
C12 C 0.5877(5) 0.4451(3) 0.1601(4) 0.0190(10) Uani 1 1 d . . . . .
C13 C 0.7850(5) 0.3991(3) 0.3206(4) 0.0183(10) Uani 1 1 d . . . . .
H13 H 0.8312 0.3951 0.2743 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8453(5) 0.3826(3) 0.4310(4) 0.0176(10) Uani 1 1 d . . . . .
C15 C 0.7777(5) 0.3874(3) 0.5011(4) 0.0199(11) Uani 1 1 d . . . . .
H15 H 0.8192 0.3768 0.5758 0.024 Uiso 1 1 calc R U . . .
C16 C 1.0477(4) 0.3494(3) 0.4180(4) 0.0180(10) Uani 1 1 d . . . . .
C17 C 1.0866(4) 0.4136(3) 0.3709(4) 0.0183(10) Uani 1 1 d . . . . .
H17 H 1.0628 0.4651 0.3818 0.022 Uiso 1 1 calc R U . . .
C18 C 1.1610(4) 0.4007(3) 0.3076(4) 0.0153(10) Uani 1 1 d . . . . .
C19 C 1.1901(5) 0.4690(3) 0.2465(4) 0.0182(10) Uani 1 1 d . . . . .
C20 C 1.2023(4) 0.3235(3) 0.2967(4) 0.0172(10) Uani 1 1 d . . . . .
H20 H 1.2542 0.3145 0.2560 0.021 Uiso 1 1 calc R U . . .
C21 C 1.1652(5) 0.2601(3) 0.3471(4) 0.0193(10) Uani 1 1 d . . . . .
C22 C 1.2086(5) 0.1765(3) 0.3401(4) 0.0205(11) Uani 1 1 d . . . . .
C29 C 1.0864(5) 0.2729(3) 0.4062(4) 0.0218(11) Uani 1 1 d . . . . .
H29 H 1.0596 0.2301 0.4377 0.026 Uiso 1 1 calc R U . . .
O1 O 0.6025(3) 0.1147(2) 0.4936(3) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.4333(3) 0.07137(19) 0.5328(3) 0.0243(8) Uani 1 1 d . . . . .
O3 O 0.1980(4) 0.2584(2) 0.6777(4) 0.0439(11) Uani 1 1 d . . . . .
H3A H 0.1529 0.2708 0.7127 0.066 Uiso 1 1 calc R U . . .
O4 O 0.2670(4) 0.3831(2) 0.7158(3) 0.0425(11) Uani 1 1 d . . . . .
O5 O 0.5803(3) 0.41641(19) 0.5277(3) 0.0218(8) Uani 1 1 d . . . . .
O6 O 0.4775(3) 0.4772(2) 0.1319(3) 0.0290(9) Uani 1 1 d . . . . .
O7 O 0.6454(3) 0.4323(2) 0.0940(3) 0.0239(8) Uani 1 1 d . . . . .
O8 O 0.9749(3) 0.3608(2) 0.4825(3) 0.0241(8) Uani 1 1 d . . . . .
O9 O 1.1758(3) 0.12109(19) 0.3862(3) 0.0246(8) Uani 1 1 d . . . . .
O10 O 1.2834(4) 0.16788(19) 0.2845(3) 0.0281(8) Uani 1 1 d . . . . .
H10A H 1.2900 0.1204 0.2728 0.042 Uiso 1 1 calc R U . . .
O11 O 1.2583(3) 0.4565(2) 0.1912(3) 0.0260(8) Uani 1 1 d . . . . .
H11A H 0.6369 0.0604 0.2691 0.039 Uiso 1 1 d R U . . .
H11B H 0.5449 0.0155 0.3254 0.039 Uiso 1 1 d R U . . .
O12 O 1.1408(3) 0.53632(19) 0.2531(3) 0.0233(8) Uani 1 1 d . . . . .
O13 O 0.8684(4) 0.1130(2) 0.4476(3) 0.0409(11) Uani 1 1 d . . . . .
H13A H 0.8484 0.1198 0.3755 0.061 Uiso 1 1 d R U . . .
H13B H 0.9268 0.1201 0.4984 0.061 Uiso 1 1 d R U . . .
O14 O 0.6272(3) 0.0324(2) 0.3170(3) 0.0269(8) Uani 1 1 d . . . . .
O15 O 1.0457(5) 0.2907(3) 0.7816(4) 0.0726(16) Uani 1 1 d D . . . .
H15B H 1.0649 0.2985 0.8478 0.109 Uiso 1 1 d DR U . . .
H15A H 0.9776 0.2645 0.7556 0.109 Uiso 1 1 d DR 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 O2 2.342(3) 3_656 ?
Sm1 O6 2.362(3) 4_666 ?
Sm1 O11 2.409(3) 4_566 ?
Sm1 O7 2.409(3) 2_645 ?
Sm1 O1 2.448(3) . ?
Sm1 O9 2.460(3) 3_756 ?
Sm1 O14 2.478(3) . ?
Sm1 O13 2.513(4) . ?
C1 O2 1.254(6) . ?
C1 O1 1.270(6) . ?
C1 C2 1.507(6) . ?
C2 C8 1.380(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.370(7) . ?
C4 C5 1.484(7) . ?
C5 O4 1.215(6) . ?
C5 O3 1.306(6) . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C7 O5 1.376(6) . ?
C7 C8 1.396(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(6) . ?
C9 C15 1.382(7) . ?
C9 O5 1.388(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.400(6) . ?
C11 C12 1.499(6) . ?
C12 O6 1.252(6) . ?
C12 O7 1.273(6) . ?
C13 C14 1.377(6) . ?
C13 H13 0.9300 . ?
C14 O8 1.382(5) . ?
C14 C15 1.388(6) . ?
C15 H15 0.9300 . ?
C16 O8 1.382(5) . ?
C16 C29 1.379(7) . ?
C16 C17 1.387(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.399(6) . ?
C18 C19 1.501(6) . ?
C19 O11 1.244(6) . ?
C19 O12 1.270(5) . ?
C20 C21 1.392(6) . ?
C20 H20 0.9300 . ?
C21 C29 1.382(7) . ?
C21 C22 1.495(7) . ?
C22 O9 1.235(6) . ?
C22 O10 1.298(6) . ?
C29 H29 0.9300 . ?
O2 Sm1 2.342(3) 3_656 ?
O3 H3A 0.8200 . ?
O6 Sm1 2.362(3) 4_565 ?
O7 Sm1 2.409(3) 2_655 ?
O9 Sm1 2.460(3) 3_756 ?
O10 H10A 0.8200 . ?
O11 Sm1 2.409(3) 4_665 ?
O13 H13A 0.8943 . ?
O13 H13B 0.7429 . ?
O14 H11A 0.8233 . ?
O14 H11B 0.9965 . ?
O15 H15B 0.8241 . ?
O15 H15A 0.8251 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O6 147.25(12) 3_656 4_666 ?
O2 Sm1 O11 94.40(12) 3_656 4_566 ?
O6 Sm1 O11 72.64(12) 4_666 4_566 ?
O2 Sm1 O7 96.97(11) 3_656 2_645 ?
O6 Sm1 O7 82.57(11) 4_666 2_645 ?
O11 Sm1 O7 149.28(12) 4_566 2_645 ?
O2 Sm1 O1 82.16(12) 3_656 . ?
O6 Sm1 O1 118.88(12) 4_666 . ?
O11 Sm1 O1 69.99(12) 4_566 . ?
O7 Sm1 O1 139.85(12) 2_645 . ?
O2 Sm1 O9 74.05(11) 3_656 3_756 ?
O6 Sm1 O9 74.07(12) 4_666 3_756 ?
O11 Sm1 O9 79.67(11) 4_566 3_756 ?
O7 Sm1 O9 76.23(11) 2_645 3_756 ?
O1 Sm1 O9 139.59(12) . 3_756 ?
O2 Sm1 O14 73.62(11) 3_656 . ?
O6 Sm1 O14 135.37(11) 4_666 . ?
O11 Sm1 O14 138.62(12) 4_566 . ?
O7 Sm1 O14 72.09(11) 2_645 . ?
O1 Sm1 O14 69.20(12) . . ?
O9 Sm1 O14 130.83(11) 3_756 . ?
O2 Sm1 O13 144.32(12) 3_656 . ?
O6 Sm1 O13 67.76(12) 4_666 . ?
O11 Sm1 O13 108.53(12) 4_566 . ?
O7 Sm1 O13 77.21(13) 2_645 . ?
O1 Sm1 O13 80.64(12) . . ?
O9 Sm1 O13 135.63(12) 3_756 . ?
O14 Sm1 O13 71.10(12) . . ?
O2 C1 O1 124.7(4) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 117.5(4) . . ?
C8 C2 C3 120.3(4) . . ?
C8 C2 C1 119.9(4) . . ?
C3 C2 C1 119.8(4) . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C6 C4 C3 121.1(5) . . ?
C6 C4 C5 118.0(4) . . ?
C3 C4 C5 120.9(5) . . ?
O4 C5 O3 123.1(5) . . ?
O4 C5 C4 122.4(5) . . ?
O3 C5 C4 114.4(5) . . ?
C4 C6 C7 119.9(5) . . ?
C4 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
O5 C7 C6 116.6(4) . . ?
O5 C7 C8 123.5(4) . . ?
C6 C7 C8 119.9(5) . . ?
C2 C8 C7 119.7(5) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C15 122.0(4) . . ?
C10 C9 O5 119.3(4) . . ?
C15 C9 O5 118.6(4) . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C13 120.2(4) . . ?
C10 C11 C12 119.5(4) . . ?
C13 C11 C12 120.3(4) . . ?
O6 C12 O7 123.4(4) . . ?
O6 C12 C11 117.0(4) . . ?
O7 C12 C11 119.6(4) . . ?
C14 C13 C11 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C11 C13 H13 120.4 . . ?
O8 C14 C13 124.8(4) . . ?
O8 C14 C15 114.0(4) . . ?
C13 C14 C15 121.2(4) . . ?
C9 C15 C14 118.3(4) . . ?
C9 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
O8 C16 C29 118.3(4) . . ?
O8 C16 C17 120.9(4) . . ?
C29 C16 C17 120.7(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C20 119.6(4) . . ?
C17 C18 C19 119.7(4) . . ?
C20 C18 C19 120.6(4) . . ?
O11 C19 O12 124.0(4) . . ?
O11 C19 C18 118.8(4) . . ?
O12 C19 C18 117.2(4) . . ?
C21 C20 C18 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C18 C20 H20 120.2 . . ?
C29 C21 C20 120.4(4) . . ?
C29 C21 C22 117.6(4) . . ?
C20 C21 C22 122.0(4) . . ?
O9 C22 O10 123.8(4) . . ?
O9 C22 C21 121.0(4) . . ?
O10 C22 C21 115.1(4) . . ?
C21 C29 C16 119.6(4) . . ?
C21 C29 H29 120.2 . . ?
C16 C29 H29 120.2 . . ?
C1 O1 Sm1 134.7(3) . . ?
C1 O2 Sm1 156.9(3) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 118.6(4) . . ?
C12 O6 Sm1 153.4(3) . 4_565 ?
C12 O7 Sm1 139.7(3) . 2_655 ?
C14 O8 C16 118.0(3) . . ?
C22 O9 Sm1 145.6(3) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Sm1 137.2(3) . 4_665 ?
Sm1 O13 H13A 119.9 . . ?
Sm1 O13 H13B 100.2 . . ?
H13A O13 H13B 135.7 . . ?
Sm1 O14 H11A 135.2 . . ?
Sm1 O14 H11B 91.6 . . ?
H11A O14 H11B 129.1 . . ?
H15B O15 H15A 110.7 . . ?

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
O2 C1 C2 C8 -171.6(4) . . . . ?
O1 C1 C2 C8 9.4(6) . . . . ?
O2 C1 C2 C3 9.0(6) . . . . ?
O1 C1 C2 C3 -170.0(4) . . . . ?
C8 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C6 1.4(7) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
C6 C4 C5 O4 -11.2(8) . . . . ?
C3 C4 C5 O4 168.5(5) . . . . ?
C6 C4 C5 O3 168.0(5) . . . . ?
C3 C4 C5 O3 -12.3(7) . . . . ?
C3 C4 C6 C7 0.5(7) . . . . ?
C5 C4 C6 C7 -179.8(4) . . . . ?
C4 C6 C7 O5 179.5(4) . . . . ?
C4 C6 C7 C8 -2.3(7) . . . . ?
C3 C2 C8 C7 -0.4(7) . . . . ?
C1 C2 C8 C7 -179.8(4) . . . . ?
O5 C7 C8 C2 -179.7(4) . . . . ?
C6 C7 C8 C2 2.2(7) . . . . ?
C15 C9 C10 C11 -0.1(7) . . . . ?
O5 C9 C10 C11 176.4(4) . . . . ?
C9 C10 C11 C13 1.6(7) . . . . ?
C9 C10 C11 C12 -176.8(4) . . . . ?
C10 C11 C12 O6 9.6(7) . . . . ?
C13 C11 C12 O6 -168.8(4) . . . . ?
C10 C11 C12 O7 -171.3(4) . . . . ?
C13 C11 C12 O7 10.4(7) . . . . ?
C10 C11 C13 C14 -1.9(7) . . . . ?
C12 C11 C13 C14 176.4(4) . . . . ?
C11 C13 C14 O8 -178.8(4) . . . . ?
C11 C13 C14 C15 0.7(7) . . . . ?
C10 C9 C15 C14 -1.1(7) . . . . ?
O5 C9 C15 C14 -177.6(4) . . . . ?
O8 C14 C15 C9 -179.7(4) . . . . ?
C13 C14 C15 C9 0.7(7) . . . . ?
O8 C16 C17 C18 179.2(4) . . . . ?
C29 C16 C17 C18 2.5(7) . . . . ?
C16 C17 C18 C20 -3.5(7) . . . . ?
C16 C17 C18 C19 173.1(4) . . . . ?
C17 C18 C19 O11 179.2(4) . . . . ?
C20 C18 C19 O11 -4.3(7) . . . . ?
C17 C18 C19 O12 -2.1(6) . . . . ?
C20 C18 C19 O12 174.4(4) . . . . ?
C17 C18 C20 C21 1.7(7) . . . . ?
C19 C18 C20 C21 -174.8(4) . . . . ?
C18 C20 C21 C29 1.0(7) . . . . ?
C18 C20 C21 C22 -178.8(4) . . . . ?
C29 C21 C22 O9 -0.5(7) . . . . ?
C20 C21 C22 O9 179.3(4) . . . . ?
C29 C21 C22 O10 -179.4(4) . . . . ?
C20 C21 C22 O10 0.4(7) . . . . ?
C20 C21 C29 C16 -2.0(7) . . . . ?
C22 C21 C29 C16 177.8(4) . . . . ?
O8 C16 C29 C21 -176.5(4) . . . . ?
C17 C16 C29 C21 0.3(7) . . . . ?
O2 C1 O1 Sm1 -29.9(7) . . . . ?
C2 C1 O1 Sm1 149.1(3) . . . . ?
O1 C1 O2 Sm1 -106.0(8) . . . 3_656 ?
C2 C1 O2 Sm1 75.0(9) . . . 3_656 ?
C6 C7 O5 C9 -166.7(4) . . . . ?
C8 C7 O5 C9 15.2(7) . . . . ?
C10 C9 O5 C7 93.9(5) . . . . ?
C15 C9 O5 C7 -89.5(5) . . . . ?
O7 C12 O6 Sm1 45.4(10) . . . 4_565 ?
C11 C12 O6 Sm1 -135.5(6) . . . 4_565 ?
O6 C12 O7 Sm1 66.7(7) . . . 2_655 ?
C11 C12 O7 Sm1 -112.4(5) . . . 2_655 ?
C13 C14 O8 C16 -4.6(7) . . . . ?
C15 C14 O8 C16 175.9(4) . . . . ?
C29 C16 O8 C14 -110.8(5) . . . . ?
C17 C16 O8 C14 72.5(6) . . . . ?
O10 C22 O9 Sm1 35.1(8) . . . 3_756 ?
C21 C22 O9 Sm1 -143.8(4) . . . 3_756 ?
O12 C19 O11 Sm1 -40.9(7) . . . 4_665 ?
C18 C19 O11 Sm1 137.7(4) . . . 4_665 ?

_refine_diff_density_max         1.602
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_tb+l79-6_pl
_database_code_depnum_ccdc_archive 'CCDC 1956551'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;ShanXiUniversity
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H17 O15 Tb'
_chemical_formula_weight         692.28

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9945(7)
_cell_length_b                   16.7248(11)
_cell_length_c                   13.0563(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.0270(10)
_cell_angle_gamma                90
_cell_volume                     2225.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   0.5228
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.264
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28501
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5503
_reflns_number_gt                3934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.1911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5503
_refine_ls_number_parameters     354
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0584
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.011
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.75762(2) 0.00529(2) 0.51412(2) 0.01435(7) Uani 1 1 d . . . . .
C1 C 0.5051(5) 0.1239(3) 0.5215(4) 0.0174(12) Uani 1 1 d . . . . .
C2 C 0.4779(5) 0.2083(3) 0.5484(4) 0.0163(11) Uani 1 1 d . . . . .
C3 C 0.3863(5) 0.2216(3) 0.5967(4) 0.0187(11) Uani 1 1 d . . . . .
H3 H 0.3400 0.1792 0.6107 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3653(5) 0.2990(3) 0.6237(4) 0.0187(11) Uani 1 1 d . . . . .
C5 C 0.2710(5) 0.3162(3) 0.6788(4) 0.0226(12) Uani 1 1 d . . . . .
C6 C 0.4306(5) 0.3629(3) 0.6011(4) 0.0206(12) Uani 1 1 d . . . . .
H6 H 0.4164 0.4145 0.6205 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5180(5) 0.3490(3) 0.5489(4) 0.0177(11) Uani 1 1 d . . . . .
C8 C 0.5439(5) 0.2718(3) 0.5250(4) 0.0179(11) Uani 1 1 d . . . . .
H8 H 0.6055 0.2626 0.4933 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6456(5) 0.4083(3) 0.4573(4) 0.0174(11) Uani 1 1 d . . . . .
C10 C 0.5822(5) 0.4264(3) 0.3476(4) 0.0177(11) Uani 1 1 d . . . . .
H10 H 0.4941 0.4408 0.3197 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6535(5) 0.4228(3) 0.2788(4) 0.0150(10) Uani 1 1 d . . . . .
C12 C 0.5870(5) 0.4466(3) 0.1594(4) 0.0181(11) Uani 1 1 d . . . . .
C13 C 0.7841(5) 0.4003(3) 0.3204(4) 0.0170(11) Uani 1 1 d . . . . .
H13 H 0.8307 0.3969 0.2740 0.020 Uiso 1 1 calc R U . . .
C14 C 0.8446(5) 0.3829(3) 0.4319(4) 0.0162(11) Uani 1 1 d . . . . .
C15 C 0.7760(5) 0.3872(3) 0.5017(4) 0.0176(11) Uani 1 1 d . . . . .
H15 H 0.8170 0.3760 0.5767 0.021 Uiso 1 1 calc R U . . .
C16 C 1.0479(5) 0.3491(3) 0.4177(4) 0.0175(11) Uani 1 1 d . . . . .
C17 C 1.0865(5) 0.4133(3) 0.3711(4) 0.0185(11) Uani 1 1 d . . . . .
H17 H 1.0629 0.4650 0.3823 0.022 Uiso 1 1 calc R U . . .
C18 C 1.1617(5) 0.3999(3) 0.3069(4) 0.0159(11) Uani 1 1 d . . . . .
C19 C 1.1910(5) 0.4680(3) 0.2457(4) 0.0169(11) Uani 1 1 d . . . . .
C20 C 1.2026(5) 0.3226(3) 0.2964(4) 0.0165(11) Uani 1 1 d . . . . .
H20 H 1.2549 0.3135 0.2558 0.020 Uiso 1 1 calc R U . . .
C21 C 1.1652(5) 0.2588(3) 0.3468(4) 0.0179(11) Uani 1 1 d . . . . .
C22 C 1.2084(5) 0.1750(3) 0.3401(4) 0.0185(11) Uani 1 1 d . . . . .
C29 C 1.0855(5) 0.2722(3) 0.4067(4) 0.0186(11) Uani 1 1 d . . . . .
H29 H 1.0581 0.2298 0.4387 0.022 Uiso 1 1 calc R U . . .
O1 O 0.6029(4) 0.1131(2) 0.4945(3) 0.0267(9) Uani 1 1 d . . . . .
O2 O 0.4311(3) 0.0694(2) 0.5305(3) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.1940(4) 0.2564(2) 0.6775(4) 0.0405(11) Uani 1 1 d . . . . .
H3A H 0.1492 0.2681 0.7133 0.061 Uiso 1 1 calc R U . . .
O4 O 0.2656(4) 0.3810(3) 0.7187(4) 0.0409(12) Uani 1 1 d . . . . .
O5 O 0.5768(3) 0.4161(2) 0.5277(3) 0.0206(8) Uani 1 1 d . . . . .
O6 O 0.4761(3) 0.4781(2) 0.1313(3) 0.0260(9) Uani 1 1 d . . . . .
O7 O 0.6460(3) 0.4340(2) 0.0938(3) 0.0212(8) Uani 1 1 d . . . . .
O8 O 0.9743(3) 0.3611(2) 0.4834(3) 0.0233(9) Uani 1 1 d . . . . .
O9 O 1.1759(3) 0.1200(2) 0.3878(3) 0.0229(8) Uani 1 1 d . . . . .
O10 O 1.2835(4) 0.1663(2) 0.2842(3) 0.0249(9) Uani 1 1 d . . . . .
H10A H 1.2939 0.1186 0.2759 0.037 Uiso 1 1 calc R U . . .
O11 O 1.2587(3) 0.4560(2) 0.1891(3) 0.0234(8) Uani 1 1 d . . . . .
H11A H 0.6372 0.0599 0.2669 0.035 Uiso 1 1 d R U . . .
H11B H 0.5452 0.0150 0.3232 0.035 Uiso 1 1 d R U . . .
O12 O 1.1405(4) 0.5353(2) 0.2523(3) 0.0227(9) Uani 1 1 d . . . . .
O13 O 0.8652(4) 0.1136(2) 0.4508(3) 0.0384(11) Uani 1 1 d . . . . .
H13A H 0.8452 0.1203 0.3787 0.058 Uiso 1 1 d R U . . .
H13B H 0.9236 0.1206 0.5016 0.058 Uiso 1 1 d R U . . .
O14 O 0.6287(3) 0.0315(2) 0.3198(3) 0.0260(9) Uani 1 1 d . . . . .
O15 O 1.0422(6) 0.2907(3) 0.7827(5) 0.0756(18) Uani 1 1 d D . . . .
H15B H 1.0624 0.2980 0.8494 0.113 Uiso 1 1 d DR U . . .
H15A H 0.9752 0.2640 0.7572 0.113 Uiso 1 1 d DR 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
Tb1 O2 2.302(3) 3_656 ?
Tb1 O6 2.331(3) 4_666 ?
Tb1 O11 2.370(3) 4_566 ?
Tb1 O7 2.376(3) 2_645 ?
Tb1 O9 2.421(3) 3_756 ?
Tb1 O1 2.425(3) . ?
Tb1 O14 2.438(4) . ?
Tb1 O13 2.469(4) . ?
C1 O2 1.256(6) . ?
C1 O1 1.264(6) . ?
C1 C2 1.510(7) . ?
C2 C8 1.384(7) . ?
C2 C3 1.392(7) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.379(7) . ?
C4 C5 1.495(7) . ?
C5 O4 1.212(6) . ?
C5 O3 1.307(6) . ?
C6 C7 1.389(7) . ?
C6 H6 0.9300 . ?
C7 O5 1.374(6) . ?
C7 C8 1.384(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(7) . ?
C9 C15 1.376(7) . ?
C9 O5 1.398(5) . ?
C10 C11 1.396(6) . ?
C10 H10 0.9300 . ?
C11 C13 1.383(7) . ?
C11 C12 1.507(7) . ?
C12 O6 1.250(6) . ?
C12 O7 1.272(6) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 O8 1.379(6) . ?
C14 C15 1.386(6) . ?
C15 H15 0.9300 . ?
C16 C29 1.374(7) . ?
C16 C17 1.377(7) . ?
C16 O8 1.398(6) . ?
C17 C18 1.398(6) . ?
C17 H17 0.9300 . ?
C18 C20 1.392(7) . ?
C18 C19 1.495(7) . ?
C19 O11 1.247(6) . ?
C19 O12 1.272(6) . ?
C20 C21 1.393(7) . ?
C20 H20 0.9300 . ?
C21 C29 1.394(7) . ?
C21 C22 1.493(7) . ?
C22 O9 1.237(6) . ?
C22 O10 1.299(6) . ?
C29 H29 0.9300 . ?
O2 Tb1 2.302(3) 3_656 ?
O3 H3A 0.8200 . ?
O6 Tb1 2.331(3) 4_565 ?
O7 Tb1 2.376(3) 2_655 ?
O9 Tb1 2.421(3) 3_756 ?
O10 H10A 0.8200 . ?
O11 Tb1 2.370(3) 4_665 ?
O13 H13A 0.8899 . ?
O13 H13B 0.7398 . ?
O14 H11A 0.8714 . ?
O14 H11B 0.9752 . ?
O15 H15B 0.8233 . ?
O15 H15A 0.8180 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O6 147.15(13) 3_656 4_666 ?
O2 Tb1 O11 94.05(12) 3_656 4_566 ?
O6 Tb1 O11 72.77(12) 4_666 4_566 ?
O2 Tb1 O7 97.89(12) 3_656 2_645 ?
O6 Tb1 O7 82.51(12) 4_666 2_645 ?
O11 Tb1 O7 150.02(12) 4_566 2_645 ?
O2 Tb1 O9 74.27(12) 3_656 3_756 ?
O6 Tb1 O9 73.94(13) 4_666 3_756 ?
O11 Tb1 O9 80.51(12) 4_566 3_756 ?
O7 Tb1 O9 76.47(12) 2_645 3_756 ?
O2 Tb1 O1 81.21(13) 3_656 . ?
O6 Tb1 O1 119.36(13) 4_666 . ?
O11 Tb1 O1 69.42(13) 4_566 . ?
O7 Tb1 O1 139.58(12) 2_645 . ?
O9 Tb1 O1 139.45(12) 3_756 . ?
O2 Tb1 O14 73.56(12) 3_656 . ?
O6 Tb1 O14 135.69(12) 4_666 . ?
O11 Tb1 O14 138.16(12) 4_566 . ?
O7 Tb1 O14 71.80(12) 2_645 . ?
O9 Tb1 O14 130.43(12) 3_756 . ?
O1 Tb1 O14 69.24(13) . . ?
O2 Tb1 O13 144.37(13) 3_656 . ?
O6 Tb1 O13 68.11(13) 4_666 . ?
O11 Tb1 O13 107.02(13) 4_566 . ?
O7 Tb1 O13 78.08(13) 2_645 . ?
O9 Tb1 O13 136.42(13) 3_756 . ?
O1 Tb1 O13 79.88(13) . . ?
O14 Tb1 O13 71.58(12) . . ?
O2 C1 O1 124.8(5) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 117.5(4) . . ?
C8 C2 C3 120.4(5) . . ?
C8 C2 C1 120.0(4) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C6 C4 C3 121.3(5) . . ?
C6 C4 C5 117.8(5) . . ?
C3 C4 C5 121.0(5) . . ?
O4 C5 O3 123.7(5) . . ?
O4 C5 C4 122.2(5) . . ?
O3 C5 C4 114.1(5) . . ?
C4 C6 C7 119.2(5) . . ?
C4 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
O5 C7 C8 124.3(4) . . ?
O5 C7 C6 115.3(4) . . ?
C8 C7 C6 120.3(5) . . ?
C7 C8 C2 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C2 C8 H8 120.1 . . ?
C10 C9 C15 122.5(4) . . ?
C10 C9 O5 118.6(5) . . ?
C15 C9 O5 118.8(4) . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C13 C11 C10 120.7(5) . . ?
C13 C11 C12 120.5(4) . . ?
C10 C11 C12 118.8(4) . . ?
O6 C12 O7 124.0(5) . . ?
O6 C12 C11 117.2(4) . . ?
O7 C12 C11 118.8(4) . . ?
C11 C13 C14 119.2(4) . . ?
C11 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O8 C14 C15 114.3(4) . . ?
O8 C14 C13 124.7(4) . . ?
C15 C14 C13 121.0(5) . . ?
C9 C15 C14 118.3(5) . . ?
C9 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C29 C16 C17 121.9(5) . . ?
C29 C16 O8 117.7(5) . . ?
C17 C16 O8 120.3(5) . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C20 C18 C17 119.6(5) . . ?
C20 C18 C19 120.8(4) . . ?
C17 C18 C19 119.5(4) . . ?
O11 C19 O12 123.7(5) . . ?
O11 C19 C18 119.4(4) . . ?
O12 C19 C18 116.8(4) . . ?
C21 C20 C18 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C20 C21 C29 120.1(5) . . ?
C20 C21 C22 122.2(4) . . ?
C29 C21 C22 117.7(5) . . ?
O9 C22 O10 124.3(5) . . ?
O9 C22 C21 120.7(5) . . ?
O10 C22 C21 114.9(4) . . ?
C16 C29 C21 119.0(5) . . ?
C16 C29 H29 120.5 . . ?
C21 C29 H29 120.5 . . ?
C1 O1 Tb1 135.5(3) . . ?
C1 O2 Tb1 157.5(3) . 3_656 ?
C5 O3 H3A 109.5 . . ?
C7 O5 C9 117.9(4) . . ?
C12 O6 Tb1 153.5(3) . 4_565 ?
C12 O7 Tb1 140.3(3) . 2_655 ?
C14 O8 C16 118.0(4) . . ?
C22 O9 Tb1 145.4(3) . 3_756 ?
C22 O10 H10A 109.5 . . ?
C19 O11 Tb1 137.7(3) . 4_665 ?
Tb1 O13 H13A 119.3 . . ?
Tb1 O13 H13B 100.4 . . ?
H13A O13 H13B 135.6 . . ?
Tb1 O14 H11A 136.8 . . ?
Tb1 O14 H11B 95.2 . . ?
H11A O14 H11B 125.0 . . ?
H15B O15 H15A 110.8 . . ?

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
O2 C1 C2 C8 -170.8(5) . . . . ?
O1 C1 C2 C8 11.1(7) . . . . ?
O2 C1 C2 C3 9.2(7) . . . . ?
O1 C1 C2 C3 -168.9(5) . . . . ?
C8 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 C6 1.7(8) . . . . ?
C2 C3 C4 C5 -178.2(5) . . . . ?
C6 C4 C5 O4 -11.6(8) . . . . ?
C3 C4 C5 O4 168.3(5) . . . . ?
C6 C4 C5 O3 166.8(5) . . . . ?
C3 C4 C5 O3 -13.3(7) . . . . ?
C3 C4 C6 C7 0.8(8) . . . . ?
C5 C4 C6 C7 -179.3(5) . . . . ?
C4 C6 C7 O5 178.8(5) . . . . ?
C4 C6 C7 C8 -3.2(8) . . . . ?
O5 C7 C8 C2 -179.1(5) . . . . ?
C6 C7 C8 C2 3.1(8) . . . . ?
C3 C2 C8 C7 -0.6(8) . . . . ?
C1 C2 C8 C7 179.5(5) . . . . ?
C15 C9 C10 C11 0.3(7) . . . . ?
O5 C9 C10 C11 176.6(4) . . . . ?
C9 C10 C11 C13 0.9(7) . . . . ?
C9 C10 C11 C12 -176.9(4) . . . . ?
C13 C11 C12 O6 -169.0(5) . . . . ?
C10 C11 C12 O6 8.8(7) . . . . ?
C13 C11 C12 O7 10.8(7) . . . . ?
C10 C11 C12 O7 -171.4(5) . . . . ?
C10 C11 C13 C14 -1.3(7) . . . . ?
C12 C11 C13 C14 176.5(5) . . . . ?
C11 C13 C14 O8 -179.0(5) . . . . ?
C11 C13 C14 C15 0.5(8) . . . . ?
C10 C9 C15 C14 -1.0(8) . . . . ?
O5 C9 C15 C14 -177.3(4) . . . . ?
O8 C14 C15 C9 -179.8(4) . . . . ?
C13 C14 C15 C9 0.6(8) . . . . ?
C29 C16 C17 C18 2.7(8) . . . . ?
O8 C16 C17 C18 179.1(4) . . . . ?
C16 C17 C18 C20 -3.7(7) . . . . ?
C16 C17 C18 C19 173.0(5) . . . . ?
C20 C18 C19 O11 -3.7(7) . . . . ?
C17 C18 C19 O11 179.6(5) . . . . ?
C20 C18 C19 O12 174.1(5) . . . . ?
C17 C18 C19 O12 -2.7(7) . . . . ?
C17 C18 C20 C21 2.0(7) . . . . ?
C19 C18 C20 C21 -174.7(5) . . . . ?
C18 C20 C21 C29 0.8(7) . . . . ?
C18 C20 C21 C22 -178.8(5) . . . . ?
C20 C21 C22 O9 178.4(5) . . . . ?
C29 C21 C22 O9 -1.2(7) . . . . ?
C20 C21 C22 O10 0.3(7) . . . . ?
C29 C21 C22 O10 -179.3(5) . . . . ?
C17 C16 C29 C21 0.1(8) . . . . ?
O8 C16 C29 C21 -176.4(4) . . . . ?
C20 C21 C29 C16 -1.8(7) . . . . ?
C22 C21 C29 C16 177.7(5) . . . . ?
O2 C1 O1 Tb1 -29.0(8) . . . . ?
C2 C1 O1 Tb1 148.9(4) . . . . ?
O1 C1 O2 Tb1 -109.4(8) . . . 3_656 ?
C2 C1 O2 Tb1 72.6(10) . . . 3_656 ?
C8 C7 O5 C9 14.1(7) . . . . ?
C6 C7 O5 C9 -168.0(4) . . . . ?
C10 C9 O5 C7 95.5(5) . . . . ?
C15 C9 O5 C7 -88.1(6) . . . . ?
O7 C12 O6 Tb1 45.0(10) . . . 4_565 ?
C11 C12 O6 Tb1 -135.3(6) . . . 4_565 ?
O6 C12 O7 Tb1 66.1(8) . . . 2_655 ?
C11 C12 O7 Tb1 -113.7(5) . . . 2_655 ?
C15 C14 O8 C16 174.9(4) . . . . ?
C13 C14 O8 C16 -5.6(7) . . . . ?
C29 C16 O8 C14 -110.6(5) . . . . ?
C17 C16 O8 C14 72.8(6) . . . . ?
O10 C22 O9 Tb1 32.8(9) . . . 3_756 ?
C21 C22 O9 Tb1 -145.1(4) . . . 3_756 ?
O12 C19 O11 Tb1 -39.6(8) . . . 4_665 ?
C18 C19 O11 Tb1 138.1(4) . . . 4_665 ?

_refine_diff_density_max         1.600
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.187

