# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2303091'
loop_
_audit_author_name
_audit_author_address
'Wenwen Wei'
;Shanxi University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H13 O15 Sm), H2 O'
_chemical_formula_sum            'C24 H14 O15.50 Sm'
_chemical_formula_weight         700.70

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.509(2)
_cell_length_b                   10.775(3)
_cell_length_c                   15.410(5)
_cell_angle_alpha                78.307(10)
_cell_angle_beta                 89.861(12)
_cell_angle_gamma                73.019(10)
_cell_volume                     1165.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6957
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.606
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.8216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12490
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.705
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             5595
_reflns_number_gt                4897
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0250P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5595
_refine_ls_number_parameters     370
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_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
Sm1 Sm 0.96789(3) -0.20537(2) 0.96141(2) 0.01734(6) Uani 1 1 d . . . . .
O1 O 0.8098(5) 0.0162(3) 0.9189(2) 0.0297(7) Uani 1 1 d . . . . .
O2 O 0.7893(4) 0.2197(3) 0.93446(19) 0.0264(6) Uani 1 1 d . . . . .
O3 O 0.7996(8) -0.0690(3) 0.6168(3) 0.0666(14) Uani 1 1 d . U . . .
H3 H 0.802217 -0.125123 0.587413 0.100 Uiso 1 1 d R U . . .
O4 O 0.7380(8) 0.0974(4) 0.5004(2) 0.0655(15) Uani 1 1 d . . . . .
O5 O 0.6126(5) 0.5027(3) 0.62257(19) 0.0275(7) Uani 1 1 d . . . . .
O6 O 0.6861(5) 0.7440(4) 0.9208(2) 0.0366(8) Uani 1 1 d . . . . .
O7 O 0.8782(5) 0.7629(3) 0.8161(2) 0.0324(7) Uani 1 1 d . . . . .
O8 O 0.1729(4) 0.8843(3) 0.8665(2) 0.0299(7) Uani 1 1 d . . . . .
O9 O 0.3994(5) 0.9740(3) 0.8288(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.351033 1.023006 0.861745 0.050 Uiso 1 1 d R U . . .
O10 O 0.2349(4) 0.6247(3) 0.61608(19) 0.0238(6) Uani 1 1 d . . . . .
O11 O 0.1883(7) 0.2512(4) 0.4761(2) 0.0516(11) Uani 1 1 d . . . . .
O12 O 0.1970(7) 0.0886(4) 0.5922(2) 0.0592(13) Uani 1 1 d . . . . .
H12 H 0.239743 0.032433 0.563418 0.089 Uiso 1 1 d R U . . .
O13 O 0.1910(5) 0.1672(3) 0.8995(2) 0.0286(7) Uani 1 1 d . . . . .
O14 O 0.0725(5) 0.3757(3) 0.90980(19) 0.0285(7) Uani 1 1 d . . . . .
O15 O 1.1756(5) -0.4131(3) 0.9410(2) 0.0370(8) Uani 1 1 d . . . . .
H15A H 1.285050 -0.422609 0.962151 0.055 Uiso 1 1 d R U . . .
H15B H 1.188090 -0.410229 0.885701 0.055 Uiso 1 1 d R U . . .
C1 C 0.7377(6) 0.1878(4) 0.7901(3) 0.0195(8) Uani 1 1 d . . . . .
C2 C 0.6880(6) 0.3243(4) 0.7554(3) 0.0215(8) Uani 1 1 d . . . . .
H2 H 0.672745 0.383907 0.792820 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6622(6) 0.3690(4) 0.6646(3) 0.0191(8) Uani 1 1 d . . . . .
C4 C 0.6853(6) 0.2818(4) 0.6077(3) 0.0254(9) Uani 1 1 d . . . . .
H4 H 0.668929 0.313645 0.546607 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7330(7) 0.1473(4) 0.6427(3) 0.0248(9) Uani 1 1 d . . . . .
C6 C 0.7570(6) 0.0993(4) 0.7341(3) 0.0243(9) Uani 1 1 d . . . . .
H6 H 0.785690 0.008673 0.757514 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7804(6) 0.1370(4) 0.8884(3) 0.0203(8) Uani 1 1 d . . . . .
C8 C 0.7586(9) 0.0497(4) 0.5842(3) 0.0383(12) Uani 1 1 d . U . . .
C9 C 0.5460(6) 0.5967(4) 0.6741(3) 0.0215(8) Uani 1 1 d . . . . .
C10 C 0.6665(6) 0.6326(4) 0.7255(3) 0.0209(8) Uani 1 1 d . . . . .
H10 H 0.794831 0.595435 0.724774 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5949(6) 0.7242(4) 0.7778(3) 0.0189(8) Uani 1 1 d . . . . .
C12 C 0.4025(6) 0.7836(4) 0.7748(3) 0.0180(8) Uani 1 1 d . . . . .
C13 C 0.2814(6) 0.7515(4) 0.7211(3) 0.0199(8) Uani 1 1 d . . . . .
H13 H 0.153407 0.792216 0.718941 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3555(6) 0.6573(4) 0.6706(3) 0.0201(8) Uani 1 1 d . . . . .
C15 C 0.3159(6) 0.8834(4) 0.8290(3) 0.0205(8) Uani 1 1 d . . . . .
C16 C 0.7279(6) 0.7459(4) 0.8421(3) 0.0211(8) Uani 1 1 d . . . . .
C17 C 0.2089(6) 0.5014(4) 0.6483(3) 0.0191(8) Uani 1 1 d . . . . .
C18 C 0.1866(6) 0.4607(4) 0.7371(3) 0.0202(8) Uani 1 1 d . . . . .
H18 H 0.184079 0.516577 0.776158 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1679(6) 0.3346(4) 0.7679(3) 0.0203(8) Uani 1 1 d . . . . .
C20 C 0.1686(6) 0.2535(4) 0.7090(3) 0.0249(9) Uani 1 1 d . . . . .
H20 H 0.158587 0.168706 0.729909 0.030 Uiso 1 1 calc R U . . .
C21 C 0.1841(6) 0.2969(4) 0.6193(3) 0.0241(9) Uani 1 1 d . . . . .
C22 C 0.2042(6) 0.4231(4) 0.5881(3) 0.0226(8) Uani 1 1 d . . . . .
H22 H 0.214101 0.453777 0.527936 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1896(7) 0.2046(4) 0.5599(3) 0.0316(11) Uani 1 1 d . . . . .
C24 C 0.1455(6) 0.2902(4) 0.8647(3) 0.0220(8) Uani 1 1 d . . . . .
O16 O 0.4977(10) 0.4081(7) 0.9836(6) 0.051(2) Uani 0.5 1 d . . P . .
H16A H 0.529808 0.344976 0.956103 0.077 Uiso 0.5 1 d R U P . .
H16B H 0.463218 0.373796 1.032923 0.077 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.292(3) . ?
Sm1 O2 2.382(3) 2_757 ?
Sm1 O8 2.394(3) 1_645 ?
Sm1 O15 2.405(3) . ?
Sm1 O6 2.446(3) 1_545 ?
Sm1 O7 2.457(3) 1_545 ?
Sm1 O13 2.499(3) 2_657 ?
Sm1 O14 2.499(3) 2_657 ?
Sm1 C16 2.804(4) 1_545 ?
Sm1 C24 2.863(4) 2_657 ?
O1 C7 1.244(5) . ?
O2 C7 1.263(5) . ?
O3 C8 1.221(6) . ?
O3 H3 0.8214 . ?
O4 C8 1.281(6) . ?
O5 C9 1.390(5) . ?
O5 C3 1.394(4) . ?
O6 C16 1.250(5) . ?
O7 C16 1.248(5) . ?
O8 C15 1.216(5) . ?
O9 C15 1.305(5) . ?
O9 H9 0.8146 . ?
O10 C17 1.390(4) . ?
O10 C14 1.400(5) . ?
O11 C23 1.286(6) . ?
O12 C23 1.232(5) . ?
O12 H12 0.8133 . ?
O13 C24 1.269(5) . ?
O14 C24 1.263(5) . ?
O15 H15A 0.8545 . ?
O15 H15B 0.8529 . ?
C1 C6 1.388(5) . ?
C1 C2 1.397(5) . ?
C1 C7 1.503(6) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(6) . ?
C5 C8 1.491(6) . ?
C6 H6 0.9300 . ?
C9 C14 1.384(6) . ?
C9 C10 1.389(6) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(6) . ?
C11 C16 1.506(6) . ?
C12 C13 1.392(6) . ?
C12 C15 1.493(5) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C17 C18 1.376(5) . ?
C17 C22 1.382(5) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 C24 1.495(5) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(5) . ?
C21 C23 1.475(5) . ?
C22 H22 0.9300 . ?
O16 H16A 0.8496 . ?
O16 H16B 0.8498 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 105.61(11) . 2_757 ?
O1 Sm1 O8 75.84(11) . 1_645 ?
O2 Sm1 O8 78.72(11) 2_757 1_645 ?
O1 Sm1 O15 154.69(12) . . ?
O2 Sm1 O15 82.87(11) 2_757 . ?
O8 Sm1 O15 82.74(11) 1_645 . ?
O1 Sm1 O6 88.91(13) . 1_545 ?
O2 Sm1 O6 151.93(11) 2_757 1_545 ?
O8 Sm1 O6 128.78(11) 1_645 1_545 ?
O15 Sm1 O6 94.20(12) . 1_545 ?
O1 Sm1 O7 89.32(12) . 1_545 ?
O2 Sm1 O7 148.19(11) 2_757 1_545 ?
O8 Sm1 O7 78.01(11) 1_645 1_545 ?
O15 Sm1 O7 72.96(12) . 1_545 ?
O6 Sm1 O7 52.80(10) 1_545 1_545 ?
O1 Sm1 O13 79.95(10) . 2_657 ?
O2 Sm1 O13 74.96(11) 2_757 2_657 ?
O8 Sm1 O13 137.58(10) 1_645 2_657 ?
O15 Sm1 O13 125.35(11) . 2_657 ?
O6 Sm1 O13 84.41(11) 1_545 2_657 ?
O7 Sm1 O13 136.20(11) 1_545 2_657 ?
O1 Sm1 O14 130.21(11) . 2_657 ?
O2 Sm1 O14 77.38(11) 2_757 2_657 ?
O8 Sm1 O14 148.75(12) 1_645 2_657 ?
O15 Sm1 O14 74.58(11) . 2_657 ?
O6 Sm1 O14 74.95(11) 1_545 2_657 ?
O7 Sm1 O14 114.31(11) 1_545 2_657 ?
O13 Sm1 O14 52.24(9) 2_657 2_657 ?
O1 Sm1 C16 88.19(12) . 1_545 ?
O2 Sm1 C16 166.04(11) 2_757 1_545 ?
O8 Sm1 C16 103.27(12) 1_645 1_545 ?
O15 Sm1 C16 83.69(12) . 1_545 ?
O6 Sm1 C16 26.43(11) 1_545 1_545 ?
O7 Sm1 C16 26.39(11) 1_545 1_545 ?
O13 Sm1 C16 110.26(12) 2_657 1_545 ?
O14 Sm1 C16 95.42(11) 2_657 1_545 ?
O1 Sm1 C24 105.84(11) . 2_657 ?
O2 Sm1 C24 72.34(11) 2_757 2_657 ?
O8 Sm1 C24 150.40(12) 1_645 2_657 ?
O15 Sm1 C24 99.45(12) . 2_657 ?
O6 Sm1 C24 80.70(12) 1_545 2_657 ?
O7 Sm1 C24 131.08(11) 1_545 2_657 ?
O13 Sm1 C24 26.27(10) 2_657 2_657 ?
O14 Sm1 C24 26.14(10) 2_657 2_657 ?
C16 Sm1 C24 106.31(12) 1_545 2_657 ?
C7 O1 Sm1 159.6(3) . . ?
C7 O2 Sm1 128.3(3) . 2_757 ?
C8 O3 H3 123.0 . . ?
C9 O5 C3 118.0(3) . . ?
C16 O6 Sm1 93.0(3) . 1_565 ?
C16 O7 Sm1 92.5(3) . 1_565 ?
C15 O8 Sm1 156.5(3) . 1_465 ?
C15 O9 H9 110.9 . . ?
C17 O10 C14 113.9(3) . . ?
C23 O12 H12 118.5 . . ?
C24 O13 Sm1 93.1(2) . 2_657 ?
C24 O14 Sm1 93.2(2) . 2_657 ?
Sm1 O15 H15A 109.5 . . ?
Sm1 O15 H15B 109.3 . . ?
H15A O15 H15B 104.4 . . ?
C6 C1 C2 120.4(4) . . ?
C6 C1 C7 120.2(3) . . ?
C2 C1 C7 119.3(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 O5 123.8(3) . . ?
C4 C3 O5 114.7(3) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 C8 121.2(4) . . ?
C6 C5 C8 118.2(4) . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 124.1(4) . . ?
O1 C7 C1 118.4(4) . . ?
O2 C7 C1 117.5(3) . . ?
O3 C8 O4 123.5(4) . . ?
O3 C8 C5 120.0(4) . . ?
O4 C8 C5 116.5(4) . . ?
C14 C9 C10 120.5(4) . . ?
C14 C9 O5 118.2(4) . . ?
C10 C9 O5 121.4(4) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 C16 118.0(4) . . ?
C12 C11 C16 122.4(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 C15 116.6(4) . . ?
C11 C12 C15 122.2(4) . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C9 C14 C13 120.5(4) . . ?
C9 C14 O10 120.4(4) . . ?
C13 C14 O10 119.1(4) . . ?
O8 C15 O9 122.6(4) . . ?
O8 C15 C12 122.5(4) . . ?
O9 C15 C12 114.8(3) . . ?
O7 C16 O6 121.6(4) . . ?
O7 C16 C11 119.5(4) . . ?
O6 C16 C11 118.9(4) . . ?
O7 C16 Sm1 61.1(2) . 1_565 ?
O6 C16 Sm1 60.6(2) . 1_565 ?
C11 C16 Sm1 178.2(3) . 1_565 ?
C18 C17 C22 121.7(4) . . ?
C18 C17 O10 120.6(3) . . ?
C22 C17 O10 117.7(3) . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 C24 121.2(4) . . ?
C18 C19 C24 119.0(3) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 C23 118.3(4) . . ?
C22 C21 C23 121.9(4) . . ?
C17 C22 C21 118.8(4) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
O12 C23 O11 123.8(4) . . ?
O12 C23 C21 119.3(4) . . ?
O11 C23 C21 116.9(4) . . ?
O14 C24 O13 120.6(4) . . ?
O14 C24 C19 119.4(4) . . ?
O13 C24 C19 119.8(3) . . ?
O14 C24 Sm1 60.6(2) . 2_657 ?
O13 C24 Sm1 60.6(2) . 2_657 ?
C19 C24 Sm1 168.8(3) . 2_657 ?
H16A O16 H16B 104.4 . . ?

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
C6 C1 C2 C3 -1.2(6) . . . . ?
C7 C1 C2 C3 175.4(4) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 O5 180.0(4) . . . . ?
C9 O5 C3 C2 -14.7(6) . . . . ?
C9 O5 C3 C4 165.7(4) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
O5 C3 C4 C5 -179.5(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C3 C4 C5 C8 179.7(5) . . . . ?
C2 C1 C6 C5 2.3(7) . . . . ?
C7 C1 C6 C5 -174.3(4) . . . . ?
C4 C5 C6 C1 -1.8(7) . . . . ?
C8 C5 C6 C1 178.7(4) . . . . ?
Sm1 O1 C7 O2 -91.7(9) . . . . ?
Sm1 O1 C7 C1 86.2(9) . . . . ?
Sm1 O2 C7 O1 49.4(5) 2_757 . . . ?
Sm1 O2 C7 C1 -128.5(3) 2_757 . . . ?
C6 C1 C7 O1 -9.0(6) . . . . ?
C2 C1 C7 O1 174.4(4) . . . . ?
C6 C1 C7 O2 169.1(4) . . . . ?
C2 C1 C7 O2 -7.6(6) . . . . ?
C4 C5 C8 O3 -179.5(6) . . . . ?
C6 C5 C8 O3 0.0(8) . . . . ?
C4 C5 C8 O4 1.5(8) . . . . ?
C6 C5 C8 O4 -179.0(5) . . . . ?
C3 O5 C9 C14 -101.9(4) . . . . ?
C3 O5 C9 C10 80.2(5) . . . . ?
C14 C9 C10 C11 3.9(6) . . . . ?
O5 C9 C10 C11 -178.3(3) . . . . ?
C9 C10 C11 C12 -3.0(6) . . . . ?
C9 C10 C11 C16 171.5(4) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C16 C11 C12 C13 -173.5(4) . . . . ?
C10 C11 C12 C15 -179.7(4) . . . . ?
C16 C11 C12 C15 6.0(6) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C15 C12 C13 C14 -178.9(3) . . . . ?
C10 C9 C14 C13 -2.4(6) . . . . ?
O5 C9 C14 C13 179.7(3) . . . . ?
C10 C9 C14 O10 177.5(3) . . . . ?
O5 C9 C14 O10 -0.4(5) . . . . ?
C12 C13 C14 C9 0.2(6) . . . . ?
C12 C13 C14 O10 -179.8(3) . . . . ?
C17 O10 C14 C9 74.2(5) . . . . ?
C17 O10 C14 C13 -105.9(4) . . . . ?
Sm1 O8 C15 O9 -131.5(6) 1_465 . . . ?
Sm1 O8 C15 C12 52.6(9) 1_465 . . . ?
C13 C12 C15 O8 40.7(6) . . . . ?
C11 C12 C15 O8 -138.9(4) . . . . ?
C13 C12 C15 O9 -135.6(4) . . . . ?
C11 C12 C15 O9 44.8(5) . . . . ?
Sm1 O7 C16 O6 -3.4(4) 1_565 . . . ?
Sm1 O7 C16 C11 178.0(3) 1_565 . . . ?
Sm1 O6 C16 O7 3.4(4) 1_565 . . . ?
Sm1 O6 C16 C11 -178.0(3) 1_565 . . . ?
C10 C11 C16 O7 47.4(5) . . . . ?
C12 C11 C16 O7 -138.2(4) . . . . ?
C10 C11 C16 O6 -131.2(4) . . . . ?
C12 C11 C16 O6 43.1(6) . . . . ?
C14 O10 C17 C18 41.7(5) . . . . ?
C14 O10 C17 C22 -139.1(4) . . . . ?
C22 C17 C18 C19 3.2(6) . . . . ?
O10 C17 C18 C19 -177.6(4) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C17 C18 C19 C24 179.4(4) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C24 C19 C20 C21 178.1(4) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?
C19 C20 C21 C23 178.2(4) . . . . ?
C18 C17 C22 C21 -2.8(6) . . . . ?
O10 C17 C22 C21 178.0(4) . . . . ?
C20 C21 C22 C17 0.3(7) . . . . ?
C23 C21 C22 C17 -176.1(4) . . . . ?
C20 C21 C23 O12 -6.4(7) . . . . ?
C22 C21 C23 O12 170.1(5) . . . . ?
C20 C21 C23 O11 174.4(5) . . . . ?
C22 C21 C23 O11 -9.2(7) . . . . ?
Sm1 O14 C24 O13 -9.2(4) 2_657 . . . ?
Sm1 O14 C24 C19 167.2(3) 2_657 . . . ?
Sm1 O13 C24 O14 9.2(4) 2_657 . . . ?
Sm1 O13 C24 C19 -167.1(4) 2_657 . . . ?
C20 C19 C24 O14 -151.8(4) . . . . ?
C18 C19 C24 O14 27.6(6) . . . . ?
C20 C19 C24 O13 24.6(6) . . . . ?
C18 C19 C24 O13 -156.0(4) . . . . ?
C20 C19 C24 Sm1 -64.6(16) . . . 2_657 ?
C18 C19 C24 Sm1 114.9(13) . . . 2_657 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O11 0.82 1.81 2.636(5) 178.9 2_656 yes
O9 H9 O13 0.81 1.86 2.641(4) 159.6 1_565 yes
O12 H12 O4 0.81 1.84 2.622(5) 162.2 2_656 yes
O15 H15A O16 0.85 2.01 2.601(8) 125.4 1_645 yes
O15 H15A O16 0.85 1.90 2.736(9) 167.5 2_757 yes
O16 H16A O2 0.85 2.09 2.740(8) 132.8 . yes
O16 H16B O6 0.85 1.96 2.664(8) 139.6 2_667 yes

_refine_diff_density_max         0.910
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2303092'
loop_
_audit_author_name
_audit_author_address
'Wenwen Wei'
;Shanxi University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H13 O15 Tb, H2 O'
_chemical_formula_sum            'C24 H14 O15.50 Tb'
_chemical_formula_weight         709.27

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.496(3)
_cell_length_b                   10.785(5)
_cell_length_c                   15.434(7)
_cell_angle_alpha                101.839(15)
_cell_angle_beta                 90.238(15)
_cell_angle_gamma                107.084(15)
_cell_volume                     1164.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6069
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.67

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.124
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12498
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.665
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5621
_reflns_number_gt                4786
_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       APEX2
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0250P)²+1.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5621
_refine_ls_number_parameters     370
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.53040(3) 0.29356(2) 0.03809(2) 0.01769(7) Uani 1 1 d . . . . .
O1 O 0.8103(6) 1.2442(4) 0.0764(2) 0.0364(9) Uani 1 1 d . . . . .
O2 O 0.6215(5) 1.2643(4) 0.1817(2) 0.0331(9) Uani 1 1 d . . . . .
O3 O 1.3276(5) 1.3821(4) 0.1311(2) 0.0303(8) Uani 1 1 d . . . . .
O4 O 1.1020(5) 1.4731(3) 0.1667(3) 0.0330(9) Uani 1 1 d . . . . .
H4 H 1.162591 1.526892 0.139106 0.049 Uiso 1 1 d R U . . .
O5 O 1.3101(8) 0.7505(4) 0.5216(2) 0.0550(14) Uani 1 1 d . . . . .
H5 H 1.280130 0.690388 0.548699 0.082 Uiso 1 1 d R U . . .
O6 O 1.2999(8) 0.5857(4) 0.4068(3) 0.0605(15) Uani 1 1 d . . . . .
O7 O 1.3117(6) 0.6681(3) 0.0976(2) 0.0294(8) Uani 1 1 d . . . . .
O8 O 1.4329(6) 0.8762(3) 0.0892(2) 0.0284(8) Uani 1 1 d . . . . .
O9 O 0.7064(5) 0.7167(3) 0.0646(2) 0.0271(8) Uani 1 1 d . . . . .
O10 O 0.6875(5) 0.5121(3) 0.0805(2) 0.0285(8) Uani 1 1 d . . . . .
O11 O 0.7632(9) 0.5989(4) 0.4999(3) 0.0656(16) Uani 1 1 d . U . . .
H11 H 0.755224 0.543723 0.531775 0.098 Uiso 1 1 d R U . . .
O12 O 0.7023(9) 0.4303(4) 0.3846(3) 0.0649(15) Uani 1 1 d . U . . .
O13 O 0.8875(5) 1.0046(3) 0.3766(2) 0.0266(8) Uani 1 1 d . . . . .
O14 O 1.2660(5) 1.1252(3) 0.3832(2) 0.0266(8) Uani 1 1 d . . . . .
O15 O 0.3227(6) 0.0898(4) 0.0594(3) 0.0372(9) Uani 1 1 d . . . . .
H15A H 0.287331 0.091064 0.004075 0.056 Uiso 1 1 d R U . . .
H15B H 0.378711 0.025824 0.049765 0.056 Uiso 1 1 d R U . . .
C1 C 0.9057(7) 1.2249(4) 0.2200(3) 0.0190(9) Uani 1 1 d . . . . .
C2 C 1.0995(7) 1.2837(4) 0.2226(3) 0.0181(9) Uani 1 1 d . . . . .
C3 C 1.2190(7) 1.2520(5) 0.2777(3) 0.0212(9) Uani 1 1 d . . . . .
H3 H 1.347244 1.293216 0.280590 0.025 Uiso 1 1 calc R U . . .
C4 C 1.1460(7) 1.1583(4) 0.3285(3) 0.0207(9) Uani 1 1 d . . . . .
C5 C 0.9560(7) 1.0987(4) 0.3251(3) 0.0201(9) Uani 1 1 d . . . . .
C6 C 0.8340(7) 1.1340(5) 0.2732(3) 0.0225(10) Uani 1 1 d . . . . .
H6 H 0.705412 1.096997 0.274073 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7708(7) 1.2463(5) 0.1560(3) 0.0215(10) Uani 1 1 d . . . . .
C8 C 1.1860(7) 1.3832(4) 0.1686(3) 0.0203(9) Uani 1 1 d . . . . .
C9 C 1.2926(7) 1.0015(5) 0.3501(3) 0.0211(9) Uani 1 1 d . . . . .
C10 C 1.3143(7) 0.9606(5) 0.2611(3) 0.0221(10) Uani 1 1 d . . . . .
H10 H 1.316263 1.016440 0.222203 0.026 Uiso 1 1 calc R U . . .
C11 C 1.3330(7) 0.8346(5) 0.2302(3) 0.0212(10) Uani 1 1 d . . . . .
C12 C 1.3326(8) 0.7515(5) 0.2883(3) 0.0254(11) Uani 1 1 d . . . . .
H12 H 1.343003 0.666949 0.267091 0.030 Uiso 1 1 calc R U . . .
C13 C 1.3164(7) 0.7956(5) 0.3786(3) 0.0242(10) Uani 1 1 d . . . . .
C14 C 1.2960(7) 0.9213(5) 0.4102(3) 0.0257(11) Uani 1 1 d . . . . .
H14 H 1.284912 0.951134 0.470335 0.031 Uiso 1 1 calc R U . . .
C15 C 1.3582(7) 0.7908(5) 0.1343(3) 0.0230(10) Uani 1 1 d . . . . .
C16 C 1.3081(9) 0.7018(5) 0.4379(3) 0.0316(12) Uani 1 1 d . . . . .
C17 C 0.8382(7) 0.8701(4) 0.3359(3) 0.0213(10) Uani 1 1 d . . . . .
C18 C 0.8116(7) 0.8228(5) 0.2443(3) 0.0239(10) Uani 1 1 d . . . . .
H18 H 0.826629 0.881688 0.206627 0.029 Uiso 1 1 calc R U . . .
C19 C 0.7623(7) 0.6862(4) 0.2096(3) 0.0204(9) Uani 1 1 d . . . . .
C20 C 0.7411(8) 0.5982(5) 0.2656(3) 0.0254(10) Uani 1 1 d . U . . .
H20 H 0.709740 0.507271 0.242240 0.030 Uiso 1 1 calc R U . . .
C21 C 0.7673(8) 0.6470(5) 0.3570(3) 0.0279(10) Uani 1 1 d . U . . .
C22 C 0.8159(8) 0.7834(5) 0.3925(3) 0.0267(10) Uani 1 1 d . U . . .
H22 H 0.833169 0.815627 0.453571 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7173(7) 0.6341(5) 0.1106(3) 0.0210(9) Uani 1 1 d . . . . .
C24 C 0.7429(10) 0.5507(5) 0.4160(3) 0.0408(13) Uani 1 1 d . U . . .
O16 O 1.0048(11) 0.9055(8) 0.0179(6) 0.048(2) Uani 0.5 1 d . . P . .
H16A H 1.057489 0.971115 0.059848 0.072 Uiso 0.5 1 d R U P . .
H16B H 0.952049 0.843165 0.043668 0.072 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O10 2.258(3) . ?
Tb1 O9 2.337(3) 2_665 ?
Tb1 O3 2.364(3) 1_445 ?
Tb1 O15 2.377(4) . ?
Tb1 O1 2.411(4) 1_545 ?
Tb1 O2 2.425(3) 1_545 ?
Tb1 O7 2.459(3) 2_765 ?
Tb1 O8 2.472(3) 2_765 ?
Tb1 H15A 2.3556 . ?
O1 C7 1.262(5) . ?
O2 C7 1.244(6) . ?
O3 C8 1.214(6) . ?
O4 C8 1.306(5) . ?
O4 H4 0.8198 . ?
O5 C16 1.288(6) . ?
O5 H5 0.8197 . ?
O6 C16 1.229(6) . ?
O7 C15 1.270(6) . ?
O8 C15 1.269(5) . ?
O9 C23 1.267(5) . ?
O10 C23 1.255(5) . ?
O11 C24 1.283(6) . ?
O11 H11 0.8361 . ?
O12 C24 1.234(6) . ?
O13 C17 1.394(5) . ?
O13 C5 1.398(5) . ?
O14 C4 1.397(5) . ?
O14 C9 1.400(5) . ?
O15 H15A 0.8968 . ?
O15 H15B 0.8958 . ?
C1 C6 1.396(6) . ?
C1 C2 1.401(6) . ?
C1 C7 1.508(6) . ?
C2 C3 1.391(6) . ?
C2 C8 1.493(6) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C5 C6 1.394(6) . ?
C6 H6 0.9300 . ?
C9 C10 1.380(6) . ?
C9 C14 1.397(6) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(6) . ?
C11 C15 1.488(6) . ?
C12 C13 1.395(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(6) . ?
C13 C16 1.486(6) . ?
C14 H14 0.9300 . ?
C17 C22 1.381(6) . ?
C17 C18 1.393(6) . ?
C18 C19 1.395(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(6) . ?
C19 C23 1.516(6) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(7) . ?
C21 C24 1.490(6) . ?
C22 H22 0.9300 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8496 . ?

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 Tb1 O9 104.57(13) . 2_665 ?
O10 Tb1 O3 75.95(13) . 1_445 ?
O9 Tb1 O3 78.43(13) 2_665 1_445 ?
O10 Tb1 O15 153.90(13) . . ?
O9 Tb1 O15 84.07(13) 2_665 . ?
O3 Tb1 O15 81.93(13) 1_445 . ?
O10 Tb1 O1 88.83(15) . 1_545 ?
O9 Tb1 O1 151.53(12) 2_665 1_545 ?
O3 Tb1 O1 129.72(12) 1_445 1_545 ?
O15 Tb1 O1 94.87(14) . 1_545 ?
O10 Tb1 O2 88.90(13) . 1_545 ?
O9 Tb1 O2 149.11(13) 2_665 1_545 ?
O3 Tb1 O2 78.14(12) 1_445 1_545 ?
O15 Tb1 O2 72.96(14) . 1_545 ?
O1 Tb1 O2 53.54(11) 1_545 1_545 ?
O10 Tb1 O7 79.63(12) . 2_765 ?
O9 Tb1 O7 74.79(13) 2_665 2_765 ?
O3 Tb1 O7 137.53(12) 1_445 2_765 ?
O15 Tb1 O7 126.45(12) . 2_765 ?
O1 Tb1 O7 83.32(12) 1_545 2_765 ?
O2 Tb1 O7 135.69(13) 1_545 2_765 ?
O10 Tb1 O8 130.54(12) . 2_765 ?
O9 Tb1 O8 77.70(12) 2_665 2_765 ?
O3 Tb1 O8 148.25(14) 1_445 2_765 ?
O15 Tb1 O8 75.07(13) . 2_765 ?
O1 Tb1 O8 74.58(13) 1_545 2_765 ?
O2 Tb1 O8 114.52(12) 1_545 2_765 ?
O7 Tb1 O8 52.76(11) 2_765 2_765 ?
O10 Tb1 H15A 162.2 . . ?
O9 Tb1 H15A 64.5 2_665 . ?
O3 Tb1 H15A 87.7 1_445 . ?
O15 Tb1 H15A 21.8 . . ?
O1 Tb1 H15A 107.3 1_545 . ?
O2 Tb1 H15A 94.7 1_545 . ?
O7 Tb1 H15A 109.0 2_765 . ?
O8 Tb1 H15A 63.1 2_765 . ?
C7 O1 Tb1 92.9(3) . 1_565 ?
C7 O2 Tb1 92.7(3) . 1_565 ?
C8 O3 Tb1 157.6(4) . 1_665 ?
C8 O4 H4 109.3 . . ?
C16 O5 H5 110.0 . . ?
C15 O7 Tb1 93.8(3) . 2_765 ?
C15 O8 Tb1 93.3(3) . 2_765 ?
C23 O9 Tb1 129.9(3) . 2_665 ?
C23 O10 Tb1 159.6(3) . . ?
C24 O11 H11 115.5 . . ?
C17 O13 C5 118.9(3) . . ?
C4 O14 C9 113.9(3) . . ?
Tb1 O15 H15A 77.7 . . ?
Tb1 O15 H15B 110.5 . . ?
H15A O15 H15B 102.1 . . ?
C6 C1 C2 119.2(4) . . ?
C6 C1 C7 117.9(4) . . ?
C2 C1 C7 122.6(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C8 117.4(4) . . ?
C1 C2 C8 122.2(4) . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 O14 120.1(4) . . ?
C3 C4 O14 119.9(5) . . ?
C4 C5 O13 118.5(4) . . ?
C4 C5 C6 120.7(4) . . ?
O13 C5 C6 120.7(5) . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O2 C7 O1 120.7(4) . . ?
O2 C7 C1 119.9(4) . . ?
O1 C7 C1 119.3(4) . . ?
O2 C7 Tb1 60.7(2) . 1_565 ?
O1 C7 Tb1 60.1(2) . 1_565 ?
C1 C7 Tb1 178.2(3) . 1_565 ?
O3 C8 O4 122.6(4) . . ?
O3 C8 C2 121.8(4) . . ?
O4 C8 C2 115.5(4) . . ?
C10 C9 C14 121.5(4) . . ?
C10 C9 O14 120.9(4) . . ?
C14 C9 O14 117.7(4) . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C15 120.1(4) . . ?
C10 C11 C15 119.2(4) . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 C16 118.1(4) . . ?
C14 C13 C16 121.6(4) . . ?
C9 C14 C13 118.9(4) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
O8 C15 O7 119.3(4) . . ?
O8 C15 C11 119.9(4) . . ?
O7 C15 C11 120.7(4) . . ?
O8 C15 Tb1 60.3(2) . 2_765 ?
O7 C15 Tb1 59.7(2) . 2_765 ?
C11 C15 Tb1 169.8(3) . 2_765 ?
O6 C16 O5 123.7(5) . . ?
O6 C16 C13 120.4(4) . . ?
O5 C16 C13 115.8(4) . . ?
C22 C17 C18 120.7(4) . . ?
C22 C17 O13 115.8(4) . . ?
C18 C17 O13 123.5(4) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 C23 120.0(4) . . ?
C18 C19 C23 119.4(4) . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 C24 118.6(4) . . ?
C22 C21 C24 120.8(4) . . ?
C17 C22 C21 119.4(4) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O10 C23 O9 124.7(4) . . ?
O10 C23 C19 117.9(4) . . ?
O9 C23 C19 117.4(4) . . ?
O12 C24 O11 122.2(5) . . ?
O12 C24 C21 120.9(5) . . ?
O11 C24 C21 116.9(5) . . ?
H16A O16 H16B 104.6 . . ?

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
C6 C1 C2 C3 -0.1(6) . . . . ?
C7 C1 C2 C3 -174.5(4) . . . . ?
C6 C1 C2 C8 -179.1(4) . . . . ?
C7 C1 C2 C8 6.5(6) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C8 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C4 O14 179.3(4) . . . . ?
C9 O14 C4 C5 75.4(5) . . . . ?
C9 O14 C4 C3 -104.9(5) . . . . ?
C3 C4 C5 O13 179.7(4) . . . . ?
O14 C4 C5 O13 -0.6(6) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
O14 C4 C5 C6 177.8(4) . . . . ?
C17 O13 C5 C4 -100.5(5) . . . . ?
C17 O13 C5 C6 81.1(5) . . . . ?
C2 C1 C6 C5 -2.7(6) . . . . ?
C7 C1 C6 C5 172.0(4) . . . . ?
C4 C5 C6 C1 3.8(6) . . . . ?
O13 C5 C6 C1 -177.9(4) . . . . ?
Tb1 O2 C7 O1 -2.8(5) 1_565 . . . ?
Tb1 O2 C7 C1 178.0(4) 1_565 . . . ?
Tb1 O1 C7 O2 2.8(5) 1_565 . . . ?
Tb1 O1 C7 C1 -178.0(4) 1_565 . . . ?
C6 C1 C7 O2 47.3(6) . . . . ?
C2 C1 C7 O2 -138.2(5) . . . . ?
C6 C1 C7 O1 -131.9(5) . . . . ?
C2 C1 C7 O1 42.6(7) . . . . ?
Tb1 O3 C8 O4 -129.8(7) 1_665 . . . ?
Tb1 O3 C8 C2 52.1(11) 1_665 . . . ?
C3 C2 C8 O3 42.2(7) . . . . ?
C1 C2 C8 O3 -138.8(5) . . . . ?
C3 C2 C8 O4 -136.0(4) . . . . ?
C1 C2 C8 O4 43.0(6) . . . . ?
C4 O14 C9 C10 40.9(6) . . . . ?
C4 O14 C9 C14 -138.9(5) . . . . ?
C14 C9 C10 C11 2.4(8) . . . . ?
O14 C9 C10 C11 -177.5(4) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C9 C10 C11 C15 -179.4(4) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C15 C11 C12 C13 177.4(5) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C11 C12 C13 C16 177.3(5) . . . . ?
C10 C9 C14 C13 -1.9(8) . . . . ?
O14 C9 C14 C13 178.0(5) . . . . ?
C12 C13 C14 C9 -0.2(8) . . . . ?
C16 C13 C14 C9 -175.7(5) . . . . ?
Tb1 O8 C15 O7 -9.2(5) 2_765 . . . ?
Tb1 O8 C15 C11 168.3(4) 2_765 . . . ?
Tb1 O7 C15 O8 9.3(5) 2_765 . . . ?
Tb1 O7 C15 C11 -168.2(4) 2_765 . . . ?
C12 C11 C15 O8 -151.3(5) . . . . ?
C10 C11 C15 O8 27.2(7) . . . . ?
C12 C11 C15 O7 26.2(7) . . . . ?
C10 C11 C15 O7 -155.3(5) . . . . ?
C12 C11 C15 Tb1 -63(2) . . . 2_765 ?
C10 C11 C15 Tb1 115.4(17) . . . 2_765 ?
C12 C13 C16 O6 -5.9(9) . . . . ?
C14 C13 C16 O6 169.7(6) . . . . ?
C12 C13 C16 O5 174.0(5) . . . . ?
C14 C13 C16 O5 -10.3(8) . . . . ?
C5 O13 C17 C22 164.7(5) . . . . ?
C5 O13 C17 C18 -15.4(7) . . . . ?
C22 C17 C18 C19 -0.1(8) . . . . ?
O13 C17 C18 C19 -180.0(4) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C17 C18 C19 C23 174.8(4) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C23 C19 C20 C21 -174.5(5) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C19 C20 C21 C24 179.7(5) . . . . ?
C18 C17 C22 C21 0.4(8) . . . . ?
O13 C17 C22 C21 -179.8(5) . . . . ?
C20 C21 C22 C17 -0.1(8) . . . . ?
C24 C21 C22 C17 179.7(5) . . . . ?
Tb1 O10 C23 O9 -89.1(10) . . . . ?
Tb1 O10 C23 C19 88.4(10) . . . . ?
Tb1 O9 C23 O10 48.9(7) 2_665 . . . ?
Tb1 O9 C23 C19 -128.6(4) 2_665 . . . ?
C20 C19 C23 O10 -10.1(7) . . . . ?
C18 C19 C23 O10 174.6(5) . . . . ?
C20 C19 C23 O9 167.6(5) . . . . ?
C18 C19 C23 O9 -7.7(7) . . . . ?
C20 C21 C24 O12 0.7(10) . . . . ?
C22 C21 C24 O12 -179.1(7) . . . . ?
C20 C21 C24 O11 -178.2(6) . . . . ?
C22 C21 C24 O11 2.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4 O7 0.82 1.84 2.650(5) 169.4 1_565 yes
O5 H5 O12 0.82 1.85 2.637(5) 160.9 2_766 yes
O11 H11 O6 0.84 1.80 2.624(6) 170.9 2_766 yes
O15 H15B O8 0.90 1.98 2.784(5) 148.3 1_445 yes
O16 H16B O9 0.85 2.02 2.759(9) 145.4 . yes
O16 H16A O15 0.85 2.02 2.593(9) 123.5 1_665 yes

_refine_diff_density_max         1.271
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.169



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2303093'
loop_
_audit_author_name
_audit_author_address
'Wenwen Wei'
;Shanxi University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_4                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Why?  
RESPONSE: the crystal used in the diffraction experiment
was a three domain twin; data for the first and largest
domain are complete
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H13 Gd O15), H2 O'
_chemical_formula_sum            'C24 H14 Gd O15.50'
_chemical_formula_weight         707.60

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.502(2)
_cell_length_b                   10.760(3)
_cell_length_c                   15.384(5)
_cell_angle_alpha                101.563(10)
_cell_angle_beta                 90.412(11)
_cell_angle_gamma                107.130(10)
_cell_volume                     1159.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7995
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.1

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.947
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5358
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   TWINABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27286
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.849
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             10267
_reflns_number_gt                8387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       APEX2
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0050P)²+9.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10267
_refine_ls_number_parameters     376
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Gd1 Gd -1.03103(7) -0.79398(5) -0.03834(3) 0.01796(12) Uani 1 1 d . . . . .
O1 O -1.8252(10) -1.8832(7) -0.1323(5) 0.0333(17) Uani 1 1 d . . . . .
O2 O -1.6016(10) -1.9753(7) -0.1694(5) 0.0330(17) Uani 1 1 d D . . . .
O3 O -1.3123(11) -1.7441(9) -0.0774(4) 0.0395(19) Uani 1 1 d . . . . .
O4 O -1.1226(10) -1.7643(8) -0.1830(5) 0.0344(17) Uani 1 1 d . . . . .
O5 O -1.8113(15) -1.2509(8) -0.5221(5) 0.057(3) Uani 1 1 d . . . . .
H5 H -1.817071 -1.197486 -0.551610 0.086 Uiso 1 1 d R U . . .
O6 O -1.8014(16) -1.0864(8) -0.4068(5) 0.061(3) Uani 1 1 d . . . . .
O7 O -1.8093(10) -1.1673(7) -0.0989(4) 0.0305(16) Uani 1 1 d . . . . .
O8 O -1.9321(10) -1.3757(7) -0.0897(5) 0.0308(16) Uani 1 1 d . . . . .
O9 O -1.2089(10) -1.2179(7) -0.0656(4) 0.0285(15) Uani 1 1 d . . . . .
O10 O -1.1871(10) -1.0135(7) -0.0807(4) 0.0308(16) Uani 1 1 d . . . . .
O11 O -1.2004(18) -0.9303(8) -0.3843(6) 0.076(4) Uani 1 1 d . . . . .
O12 O -1.2658(16) -1.0996(8) -0.4994(5) 0.068(3) Uani 1 1 d . . . . .
H12 H -1.234252 -1.045256 -0.536682 0.102 Uiso 1 1 d R U . . .
O13 O -1.3869(10) -1.5035(6) -0.3766(4) 0.0294(16) Uani 1 1 d . . . . .
O14 O -1.7651(10) -1.6256(6) -0.3834(4) 0.0252(14) Uani 1 1 d . . . . .
O31 O -0.8234(10) -0.5897(7) -0.0594(5) 0.0378(18) Uani 1 1 d . . . . .
H31A H -0.709922 -0.555499 -0.039507 0.057 Uiso 1 1 d R U . . .
H31B H -0.850123 -0.528909 -0.079407 0.057 Uiso 1 1 d R U . . .
C1 C -1.6829(12) -1.8834(9) -0.1698(6) 0.0207(18) Uani 1 1 d . . . . .
C2 C -1.5949(12) -1.7831(9) -0.2243(6) 0.0196(18) Uani 1 1 d . . . . .
C3 C -1.7190(13) -1.7509(9) -0.2782(6) 0.0221(19) Uani 1 1 d . . . . .
H3 H -1.847334 -1.791429 -0.279806 0.027 Uiso 1 1 calc R U . . .
C4 C -1.6458(13) -1.6572(8) -0.3290(5) 0.0194(18) Uani 1 1 d . . . . .
C5 C -1.4544(13) -1.5988(9) -0.3263(5) 0.0212(18) Uani 1 1 d . . . . .
C6 C -1.3345(13) -1.6336(9) -0.2733(6) 0.025(2) Uani 1 1 d . . . . .
H6 H -1.205954 -1.595712 -0.273214 0.030 Uiso 1 1 calc R U . . .
C7 C -1.4050(12) -1.7240(8) -0.2207(6) 0.0186(17) Uani 1 1 d . . . . .
C8 C -1.2709(13) -1.7486(9) -0.1572(6) 0.0215(19) Uani 1 1 d . . . . .
C9 C -1.7899(13) -1.5010(10) -0.3511(6) 0.0234(19) Uani 1 1 d . . . . .
C10 C -1.8147(13) -1.4614(9) -0.2616(6) 0.0211(18) Uani 1 1 d . . . . .
H10 H -1.818135 -1.517849 -0.222724 0.025 Uiso 1 1 calc R U . . .
C11 C -1.8344(12) -1.3349(9) -0.2311(6) 0.0202(18) Uani 1 1 d . . . . .
C12 C -1.8314(14) -1.2531(9) -0.2891(6) 0.027(2) Uani 1 1 d . . . . .
H12A H -1.839121 -1.167789 -0.267819 0.032 Uiso 1 1 calc R U . . .
C13 C -1.8170(14) -1.2960(9) -0.3787(6) 0.025(2) Uani 1 1 d . . . . .
C14 C -1.7944(13) -1.4214(10) -0.4101(6) 0.026(2) Uani 1 1 d . . . . .
H14 H -1.782697 -1.450644 -0.470266 0.032 Uiso 1 1 calc R U . . .
C15 C -1.8090(16) -1.2032(11) -0.4390(7) 0.032(2) Uani 1 1 d . . . . .
C16 C -1.8566(13) -1.2905(9) -0.1350(6) 0.0228(19) Uani 1 1 d . . . . .
C17 C -1.3379(13) -1.3696(9) -0.3351(6) 0.0210(18) Uani 1 1 d . . . . .
C18 C -1.3110(12) -1.3229(9) -0.2443(6) 0.0213(19) Uani 1 1 d . . . . .
H18 H -1.325472 -1.381696 -0.206169 0.026 Uiso 1 1 calc R U . . .
C19 C -1.2623(12) -1.1870(9) -0.2107(6) 0.0183(17) Uani 1 1 d . . . . .
C20 C -1.2425(15) -1.0987(9) -0.2652(6) 0.027(2) Uani 1 1 d . . . . .
H20 H -1.212645 -1.007858 -0.241789 0.033 Uiso 1 1 calc R U . . .
C21 C -1.2682(14) -1.1479(10) -0.3565(6) 0.028(2) Uani 1 1 d . . . . .
C22 C -1.3150(14) -1.2825(9) -0.3929(6) 0.026(2) Uani 1 1 d . . . . .
H22 H -1.330836 -1.314108 -0.454145 0.031 Uiso 1 1 calc R U . . .
C23 C -1.2419(18) -1.0496(10) -0.4160(7) 0.040(3) Uani 1 1 d . . . . .
C24 C -1.2180(13) -1.1361(9) -0.1117(6) 0.0227(19) Uani 1 1 d . . . . .
O29 O -0.505(2) -0.4059(17) -0.0186(13) 0.058(5) Uani 0.5 1 d . . P . .
H29A H -0.558660 -0.355787 0.013081 0.087 Uiso 0.5 1 d R U P . .
H29B H -0.416180 -0.352627 -0.039609 0.087 Uiso 0.5 1 d R U P . .
H2 H -1.668(18) -2.027(12) -0.142(9) 0.08(6) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O10 2.263(7) . ?
Gd1 O9 2.357(7) 2_335 ?
Gd1 O31 2.374(7) . ?
Gd1 O1 2.397(7) 1_665 ?
Gd1 O3 2.425(7) 1_565 ?
Gd1 O4 2.433(7) 1_565 ?
Gd1 O8 2.481(7) 2_235 ?
Gd1 O7 2.481(6) 2_235 ?
Gd1 C8 2.766(9) 1_565 ?
Gd1 C16 2.856(9) 2_235 ?
O1 C1 1.217(10) . ?
O2 C1 1.306(11) . ?
O2 H2 0.82(3) . ?
O3 C8 1.263(11) . ?
O4 C8 1.231(11) . ?
O5 C15 1.276(12) . ?
O5 H5 0.8108 . ?
O6 C15 1.240(13) . ?
O7 C16 1.272(11) . ?
O8 C16 1.266(11) . ?
O9 C24 1.251(11) . ?
O10 C24 1.260(11) . ?
O11 C23 1.222(13) . ?
O12 C23 1.278(13) . ?
O12 H12 0.8838 . ?
O13 C5 1.388(10) . ?
O13 C17 1.391(10) . ?
O14 C4 1.379(10) . ?
O14 C9 1.400(11) . ?
O31 H31A 0.8490 . ?
O31 H31B 0.8486 . ?
C1 C2 1.500(12) . ?
C2 C7 1.374(12) . ?
C2 C3 1.403(12) . ?
C3 C4 1.387(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(13) . ?
C5 C6 1.387(13) . ?
C6 C7 1.378(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.510(12) . ?
C9 C14 1.373(13) . ?
C9 C10 1.388(12) . ?
C10 C11 1.400(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(12) . ?
C11 C16 1.486(12) . ?
C12 C13 1.380(13) . ?
C12 H12A 0.9300 . ?
C13 C14 1.399(13) . ?
C13 C15 1.482(13) . ?
C14 H14 0.9300 . ?
C17 C18 1.378(12) . ?
C17 C22 1.392(12) . ?
C18 C19 1.385(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(12) . ?
C19 C24 1.510(12) . ?
C20 C21 1.388(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(13) . ?
C21 C23 1.503(13) . ?
C22 H22 0.9300 . ?
O29 H29A 0.8463 . ?
O29 H29B 0.8540 . ?

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 Gd1 O9 104.7(3) . 2_335 ?
O10 Gd1 O31 153.9(3) . . ?
O9 Gd1 O31 83.5(3) 2_335 . ?
O10 Gd1 O1 75.8(3) . 1_665 ?
O9 Gd1 O1 78.3(2) 2_335 1_665 ?
O31 Gd1 O1 81.9(3) . 1_665 ?
O10 Gd1 O3 89.2(3) . 1_565 ?
O9 Gd1 O3 151.5(2) 2_335 1_565 ?
O31 Gd1 O3 94.9(3) . 1_565 ?
O1 Gd1 O3 129.8(2) 1_665 1_565 ?
O10 Gd1 O4 89.0(3) . 1_565 ?
O9 Gd1 O4 148.8(2) 2_335 1_565 ?
O31 Gd1 O4 73.1(3) . 1_565 ?
O1 Gd1 O4 78.2(2) 1_665 1_565 ?
O3 Gd1 O4 53.5(2) 1_565 1_565 ?
O10 Gd1 O8 130.5(2) . 2_235 ?
O9 Gd1 O8 77.5(2) 2_335 2_235 ?
O31 Gd1 O8 75.1(2) . 2_235 ?
O1 Gd1 O8 148.2(2) 1_665 2_235 ?
O3 Gd1 O8 74.6(2) 1_565 2_235 ?
O4 Gd1 O8 114.7(2) 1_565 2_235 ?
O10 Gd1 O7 79.8(2) . 2_235 ?
O9 Gd1 O7 75.1(2) 2_335 2_235 ?
O31 Gd1 O7 126.2(2) . 2_235 ?
O1 Gd1 O7 137.7(2) 1_665 2_235 ?
O3 Gd1 O7 83.2(2) 1_565 2_235 ?
O4 Gd1 O7 135.5(2) 1_565 2_235 ?
O8 Gd1 O7 52.5(2) 2_235 2_235 ?
O10 Gd1 C8 87.9(3) . 1_565 ?
O9 Gd1 C8 167.3(2) 2_335 1_565 ?
O31 Gd1 C8 84.2(3) . 1_565 ?
O1 Gd1 C8 103.5(3) 1_665 1_565 ?
O3 Gd1 C8 27.2(2) 1_565 1_565 ?
O4 Gd1 C8 26.4(2) 1_565 1_565 ?
O8 Gd1 C8 95.9(3) 2_235 1_565 ?
O7 Gd1 C8 109.6(3) 2_235 1_565 ?
O10 Gd1 C16 105.9(3) . 2_235 ?
O9 Gd1 C16 72.5(2) 2_335 2_235 ?
O31 Gd1 C16 100.2(3) . 2_235 ?
O1 Gd1 C16 150.2(3) 1_665 2_235 ?
O3 Gd1 C16 79.9(2) 1_565 2_235 ?
O4 Gd1 C16 131.1(2) 1_565 2_235 ?
O8 Gd1 C16 26.2(2) 2_235 2_235 ?
O7 Gd1 C16 26.4(2) 2_235 2_235 ?
C8 Gd1 C16 106.3(3) 1_565 2_235 ?
C1 O1 Gd1 157.3(7) . 1_445 ?
C1 O2 H2 106(10) . . ?
C8 O3 Gd1 91.6(6) . 1_545 ?
C8 O4 Gd1 92.1(6) . 1_545 ?
C15 O5 H5 111.7 . . ?
C16 O7 Gd1 93.5(5) . 2_235 ?
C16 O8 Gd1 93.7(5) . 2_235 ?
C24 O9 Gd1 129.2(6) . 2_335 ?
C24 O10 Gd1 160.0(7) . . ?
C23 O12 H12 118.4 . . ?
C5 O13 C17 119.0(7) . . ?
C4 O14 C9 113.5(7) . . ?
Gd1 O31 H31A 126.7 . . ?
Gd1 O31 H31B 127.9 . . ?
H31A O31 H31B 104.6 . . ?
O1 C1 O2 122.2(9) . . ?
O1 C1 C2 122.5(8) . . ?
O2 C1 C2 115.2(8) . . ?
C7 C2 C3 121.7(8) . . ?
C7 C2 C1 122.5(8) . . ?
C3 C2 C1 115.9(8) . . ?
C4 C3 C2 118.4(8) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
O14 C4 C5 120.6(8) . . ?
O14 C4 C3 119.3(8) . . ?
C5 C4 C3 120.0(8) . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 O13 118.3(8) . . ?
C6 C5 O13 121.3(9) . . ?
C7 C6 C5 120.3(9) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 C7 C6 119.1(8) . . ?
C2 C7 C8 122.3(8) . . ?
C6 C7 C8 118.5(8) . . ?
O4 C8 O3 122.6(9) . . ?
O4 C8 C7 119.7(8) . . ?
O3 C8 C7 117.6(8) . . ?
O4 C8 Gd1 61.5(5) . 1_545 ?
O3 C8 Gd1 61.2(5) . 1_545 ?
C7 C8 Gd1 178.8(6) . 1_545 ?
C14 C9 C10 121.2(9) . . ?
C14 C9 O14 118.6(8) . . ?
C10 C9 O14 120.2(8) . . ?
C9 C10 C11 118.7(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 C16 120.7(8) . . ?
C10 C11 C16 119.1(8) . . ?
C11 C12 C13 120.7(9) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 C15 119.1(8) . . ?
C14 C13 C15 121.0(9) . . ?
C9 C14 C13 119.4(9) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O6 C15 O5 124.2(10) . . ?
O6 C15 C13 119.1(9) . . ?
O5 C15 C13 116.6(9) . . ?
O8 C16 O7 119.6(8) . . ?
O8 C16 C11 119.7(8) . . ?
O7 C16 C11 120.6(8) . . ?
O8 C16 Gd1 60.1(5) . 2_235 ?
O7 C16 Gd1 60.1(5) . 2_235 ?
C11 C16 Gd1 169.0(6) . 2_235 ?
C18 C17 O13 124.2(8) . . ?
C18 C17 C22 121.1(8) . . ?
O13 C17 C22 114.7(8) . . ?
C17 C18 C19 118.9(8) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 121.6(8) . . ?
C20 C19 C24 119.7(8) . . ?
C18 C19 C24 118.5(8) . . ?
C19 C20 C21 118.5(9) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 121.8(9) . . ?
C22 C21 C23 120.2(9) . . ?
C20 C21 C23 118.0(9) . . ?
C21 C22 C17 118.1(8) . . ?
C21 C22 H22 121.0 . . ?
C17 C22 H22 121.0 . . ?
O11 C23 O12 123.7(10) . . ?
O11 C23 C21 120.6(10) . . ?
O12 C23 C21 115.6(9) . . ?
O9 C24 O10 123.8(9) . . ?
O9 C24 C19 117.9(8) . . ?
O10 C24 C19 118.3(8) . . ?
H29A O29 H29B 104.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 O2 132.1(14) 1_445 . . . ?
Gd1 O1 C1 C2 -52(2) 1_445 . . . ?
O1 C1 C2 C7 138.0(10) . . . . ?
O2 C1 C2 C7 -45.5(12) . . . . ?
O1 C1 C2 C3 -40.7(12) . . . . ?
O2 C1 C2 C3 135.8(9) . . . . ?
C7 C2 C3 C4 0.3(13) . . . . ?
C1 C2 C3 C4 179.0(8) . . . . ?
C9 O14 C4 C5 -75.6(10) . . . . ?
C9 O14 C4 C3 105.9(9) . . . . ?
C2 C3 C4 O14 179.0(7) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
O14 C4 C5 C6 -178.2(8) . . . . ?
C3 C4 C5 C6 0.3(13) . . . . ?
O14 C4 C5 O13 2.9(12) . . . . ?
C3 C4 C5 O13 -178.7(8) . . . . ?
C17 O13 C5 C4 99.4(10) . . . . ?
C17 O13 C5 C6 -79.5(11) . . . . ?
C4 C5 C6 C7 -1.9(14) . . . . ?
O13 C5 C6 C7 177.0(8) . . . . ?
C3 C2 C7 C6 -1.9(13) . . . . ?
C1 C2 C7 C6 179.5(8) . . . . ?
C3 C2 C7 C8 174.6(8) . . . . ?
C1 C2 C7 C8 -4.1(13) . . . . ?
C5 C6 C7 C2 2.7(13) . . . . ?
C5 C6 C7 C8 -173.9(8) . . . . ?
Gd1 O4 C8 O3 4.5(10) 1_545 . . . ?
Gd1 O4 C8 C7 -179.8(7) 1_545 . . . ?
Gd1 O3 C8 O4 -4.6(10) 1_545 . . . ?
Gd1 O3 C8 C7 179.7(7) 1_545 . . . ?
C2 C7 C8 O4 138.2(10) . . . . ?
C6 C7 C8 O4 -45.3(13) . . . . ?
C2 C7 C8 O3 -45.9(13) . . . . ?
C6 C7 C8 O3 130.6(10) . . . . ?
C4 O14 C9 C14 138.9(9) . . . . ?
C4 O14 C9 C10 -43.0(12) . . . . ?
C14 C9 C10 C11 -3.5(14) . . . . ?
O14 C9 C10 C11 178.4(8) . . . . ?
C9 C10 C11 C12 0.8(14) . . . . ?
C9 C10 C11 C16 -178.6(9) . . . . ?
C10 C11 C12 C13 2.8(15) . . . . ?
C16 C11 C12 C13 -177.8(9) . . . . ?
C11 C12 C13 C14 -3.7(15) . . . . ?
C11 C12 C13 C15 -178.4(10) . . . . ?
C10 C9 C14 C13 2.6(15) . . . . ?
O14 C9 C14 C13 -179.3(9) . . . . ?
C12 C13 C14 C9 1.0(15) . . . . ?
C15 C13 C14 C9 175.5(9) . . . . ?
C12 C13 C15 O6 5.3(17) . . . . ?
C14 C13 C15 O6 -169.3(11) . . . . ?
C12 C13 C15 O5 -174.4(10) . . . . ?
C14 C13 C15 O5 11.0(16) . . . . ?
Gd1 O8 C16 O7 9.1(9) 2_235 . . . ?
Gd1 O8 C16 C11 -167.3(7) 2_235 . . . ?
Gd1 O7 C16 O8 -9.1(9) 2_235 . . . ?
Gd1 O7 C16 C11 167.3(8) 2_235 . . . ?
C12 C11 C16 O8 151.8(9) . . . . ?
C10 C11 C16 O8 -28.8(13) . . . . ?
C12 C11 C16 O7 -24.6(14) . . . . ?
C10 C11 C16 O7 154.8(9) . . . . ?
C12 C11 C16 Gd1 66(4) . . . 2_235 ?
C10 C11 C16 Gd1 -115(3) . . . 2_235 ?
C5 O13 C17 C18 15.3(14) . . . . ?
C5 O13 C17 C22 -165.3(8) . . . . ?
O13 C17 C18 C19 179.9(8) . . . . ?
C22 C17 C18 C19 0.6(14) . . . . ?
C17 C18 C19 C20 0.8(14) . . . . ?
C17 C18 C19 C24 -175.1(8) . . . . ?
C18 C19 C20 C21 -1.5(15) . . . . ?
C24 C19 C20 C21 174.4(9) . . . . ?
C19 C20 C21 C22 0.9(16) . . . . ?
C19 C20 C21 C23 -178.6(10) . . . . ?
C20 C21 C22 C17 0.5(16) . . . . ?
C23 C21 C22 C17 180.0(10) . . . . ?
C18 C17 C22 C21 -1.2(15) . . . . ?
O13 C17 C22 C21 179.3(9) . . . . ?
C22 C21 C23 O11 -180.0(13) . . . . ?
C20 C21 C23 O11 -0.5(19) . . . . ?
C22 C21 C23 O12 0.1(17) . . . . ?
C20 C21 C23 O12 179.6(11) . . . . ?
Gd1 O9 C24 O10 -49.6(13) 2_335 . . . ?
Gd1 O9 C24 C19 128.3(7) 2_335 . . . ?
Gd1 O10 C24 O9 92(2) . . . . ?
Gd1 O10 C24 C19 -86(2) . . . . ?
C20 C19 C24 O9 -168.9(9) . . . . ?
C18 C19 C24 O9 7.1(13) . . . . ?
C20 C19 C24 O10 9.1(13) . . . . ?
C18 C19 C24 O10 -174.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O7 0.82(3) 1.82(4) 2.627(10) 168(16) 1_545 yes
O5 H5 O11 0.81 1.82 2.628(11) 173.1 2_234 yes
O12 H12 O6 0.88 1.76 2.629(11) 166.1 2_234 yes
O31 H31B O8 0.85 1.95 2.777(10) 163.1 1_665 yes
O31 H31A O29 0.85 1.84 2.590(18) 146.4 . yes
O31 H31A O29 0.85 2.02 2.750(19) 143.1 2_445 yes
O29 H29A O3 0.85 1.81 2.654(18) 176.3 2_335 yes
O29 H29B O9 0.85 1.90 2.74(2) 170.1 1_665 yes

_refine_diff_density_max         1.656
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.253



####################################################################### 
# 
# 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 2303094'
loop_
_audit_author_name
_audit_author_address
'Wenwen Wei'
;Shanxi University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT201_1                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: The ligand comprising atoms C21, C23, O11 and O12 has been 
treated as disordered over two sites. The displacement parameters associated 
with these atoms and additional local density maxima at distances of ca. 
2.5 Angstroem from Nd indicate an even more complex disorder which we 
have not been able to model.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O26A     --H26A     .     Please Check 
RESPONSE: Atom H26A finds an acceptor at a slightly longer H...O17 
(1-x,1/2+y,3/2-z) distance and atom H26B finds an acceptor at a 
slightly longer H...O12 distance
;
_vrf_PLAT971_1                   
;
PROBLEM: Check Calcd Resid. Dens.  0.35Ang From C23B            2.76 eA-3  
RESPONSE: The ligand comprising atoms C21, C23, O11 and O12 has been 
treated as disordered over two sites. The displacement parameters associated 
with these atoms and additional local density maxima at distances of ca. 
2.5 Angstroem from Nd indicate an even more complex disorder which we 
have not been able to model.
;
_vrf_PLAT975_1                   
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From O8      .       1.81 eA-3  
RESPONSE: The ligand comprising atoms C21, C23, O11 and O12 has been 
treated as disordered over two sites. The displacement parameters associated 
with these atoms and additional local density maxima at distances of ca. 
2.5 Angstroem from Nd indicate an even more complex disorder which we 
have not been able to model.
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 Nd2 O20, 4.58(H2 O)'
_chemical_formula_sum            'C24 H29.23 Nd2 O24.60'
_chemical_formula_weight         999.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6244(12)
_cell_length_b                   14.3756(14)
_cell_length_c                   17.2215(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.016(4)
_cell_angle_gamma                90
_cell_volume                     3113.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11577
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      30.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.404
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3261
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26205
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.765
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6744
_reflns_number_gt                5142
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0510P)²+19.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6744
_refine_ls_number_parameters     470
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.074
_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 0.44110(3) -0.06645(2) 0.66617(2) 0.01539(10) Uani 1 1 d . . . . .
Nd2 Nd 0.07463(3) 0.56729(2) 0.90084(2) 0.01452(10) Uani 1 1 d . . . . .
O1 O 0.2124(4) 0.0541(4) 0.4419(4) 0.0353(14) Uani 1 1 d . . . . .
O2 O 0.0816(4) 0.0642(3) 0.5162(3) 0.0217(10) Uani 1 1 d . . . . .
O3 O 0.2999(5) 0.0347(4) 0.6104(4) 0.0435(17) Uani 1 1 d . . . . .
O4 O 0.4483(4) 0.1081(4) 0.6419(4) 0.0353(14) Uani 1 1 d . . . . .
O5 O 0.3827(5) 0.4998(4) 0.2934(3) 0.0370(15) Uani 1 1 d . . . . .
O6 O 0.4380(4) 0.6439(3) 0.2942(3) 0.0238(11) Uani 1 1 d . . . . .
O7 O 0.4806(5) 0.7707(3) 0.6361(3) 0.0311(13) Uani 1 1 d . . . . .
O8 O 0.3929(4) 0.8424(3) 0.5373(3) 0.0254(11) Uani 1 1 d . . . . .
O9 O 0.0600(5) 0.7618(3) 0.4220(3) 0.0274(12) Uani 1 1 d . . . . .
O10 O 0.1218(4) 0.8373(3) 0.5279(3) 0.0222(11) Uani 1 1 d . . . . .
O11 O 0.0917(5) 0.6478(4) 0.7742(3) 0.0302(12) Uani 1 1 d D U . . .
O12 O 0.1443(5) 0.5056(4) 0.7757(3) 0.0358(13) Uani 1 1 d D U . . .
O13 O 0.1532(4) 0.4298(3) 0.4832(3) 0.0220(10) Uani 1 1 d . . . . .
O14 O 0.3487(4) 0.4428(3) 0.5888(3) 0.0177(10) Uani 1 1 d . . . . .
O15 O 0.5730(5) -0.0329(5) 0.5700(4) 0.0430(16) Uani 1 1 d . . . . .
H15A H 0.635465 -0.055495 0.573845 0.065 Uiso 1 1 d R U . . .
H15B H 0.579625 0.019945 0.549135 0.065 Uiso 1 1 d R U . . .
O16 O 0.2664(4) -0.1479(4) 0.6686(3) 0.0362(14) Uani 1 1 d . . . . .
H16A H 0.301500 -0.199359 0.670267 0.054 Uiso 1 1 d R U . . .
H16B H 0.235230 -0.146629 0.621927 0.054 Uiso 1 1 d R U . . .
O17 O 0.6201(5) -0.0489(6) 0.7371(4) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.613923 -0.032068 0.784436 0.091 Uiso 1 1 d R U . . .
H17B H 0.652733 -0.003398 0.717497 0.091 Uiso 1 1 d R U . . .
O18 O 0.2592(4) 0.6306(4) 0.9032(3) 0.0344(13) Uani 1 1 d . . . . .
H18A H 0.272206 0.666441 0.942948 0.052 Uiso 1 1 d R U . . .
H18B H 0.264046 0.666801 0.863897 0.052 Uiso 1 1 d R U . . .
O19 O -0.1000(5) 0.5971(6) 0.8219(4) 0.066(2) Uani 1 1 d . . . . .
H19A H -0.162466 0.578544 0.806620 0.099 Uiso 1 1 d R U . . .
H19B H -0.098136 0.596134 0.871480 0.099 Uiso 1 1 d R U . . .
O20 O -0.0069(6) 0.4132(4) 0.8609(4) 0.0524(19) Uani 1 1 d . . . . .
H20A H -0.016465 0.471077 0.867884 0.079 Uiso 1 1 d R U . . .
H20B H -0.047865 0.400067 0.820484 0.079 Uiso 1 1 d R U . . .
C1 C 0.1671(5) 0.0951(4) 0.4936(4) 0.0177(13) Uani 1 1 d . . . . .
C2 C 0.2133(5) 0.1863(4) 0.5232(4) 0.0164(13) Uani 1 1 d . . . . .
C3 C 0.1658(5) 0.2673(4) 0.4939(4) 0.0159(13) Uani 1 1 d . . . . .
H3 H 0.105064 0.263704 0.459370 0.019 Uiso 1 1 calc R U . . .
C4 C 0.2075(5) 0.3541(4) 0.5154(4) 0.0148(13) Uani 1 1 d . . . . .
C5 C 0.3026(5) 0.3599(4) 0.5630(4) 0.0145(13) Uani 1 1 d . . . . .
C6 C 0.3482(5) 0.2793(4) 0.5937(4) 0.0158(13) Uani 1 1 d . . . . .
H6 H 0.409098 0.283099 0.628107 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3050(5) 0.1924(4) 0.5745(4) 0.0174(13) Uani 1 1 d . . . . .
C8 C 0.3546(6) 0.1074(5) 0.6104(4) 0.0203(14) Uani 1 1 d . . . . .
C9 C 0.3703(5) 0.5043(5) 0.4594(4) 0.0156(13) Uani 1 1 d . . . . .
H9 H 0.357952 0.446639 0.435885 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3914(5) 0.5832(4) 0.4149(4) 0.0168(13) Uani 1 1 d . . . . .
C11 C 0.4063(6) 0.6696(5) 0.4501(4) 0.0195(14) Uani 1 1 d . . . . .
H11 H 0.414666 0.722387 0.419974 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4086(5) 0.6768(4) 0.5307(4) 0.0153(13) Uani 1 1 d . . . . .
C13 C 0.3891(5) 0.5994(4) 0.5754(4) 0.0176(13) Uani 1 1 d . . . . .
H13 H 0.389932 0.604192 0.629308 0.021 Uiso 1 1 calc R U . . .
C14 C 0.3685(5) 0.5147(4) 0.5386(4) 0.0150(13) Uani 1 1 d . . . . .
C15 C 0.4040(5) 0.5751(5) 0.3297(4) 0.0179(13) Uani 1 1 d . . . . .
C16 C 0.4275(6) 0.7690(5) 0.5697(4) 0.0188(14) Uani 1 1 d . . . . .
C17 C 0.1369(5) 0.5072(4) 0.5307(4) 0.0160(13) Uani 1 1 d . . . . .
C18 C 0.1220(5) 0.5906(4) 0.4913(4) 0.0141(12) Uani 1 1 d . . . . .
H18 H 0.120238 0.592979 0.437194 0.017 Uiso 1 1 calc R U . . .
C19 C 0.1097(6) 0.6708(4) 0.5345(4) 0.0182(13) Uani 1 1 d . . . . .
C20 C 0.1096(5) 0.6667(4) 0.6146(4) 0.0187(14) Uani 1 1 d D . . . .
H20 H 0.100302 0.720344 0.643314 0.022 Uiso 1 1 calc R U . A 1
C22 C 0.1335(6) 0.5008(5) 0.6107(4) 0.0186(14) Uani 1 1 d D . . . .
H22 H 0.137851 0.443718 0.636177 0.022 Uiso 1 1 calc R U . B 1
C21A C 0.1234(9) 0.5827(6) 0.6509(6) 0.011(2) Uiso 0.687(18) 1 d D U P C 1
C23A C 0.1211(7) 0.5780(5) 0.7389(4) 0.0066(18) Uiso 0.687(18) 1 d D U P C 1
C21B C 0.107(3) 0.5808(14) 0.6620(13) 0.023(4) Uiso 0.313(18) 1 d D U P C 2
C23B C 0.0673(18) 0.5692(12) 0.7485(11) 0.020(3) Uiso 0.313(18) 1 d D U P C 2
C24 C 0.0965(6) 0.7620(5) 0.4915(4) 0.0186(14) Uani 1 1 d . . . . .
O22 O -0.1303(10) 0.3464(7) 0.7212(6) 0.114(4) Uani 1 1 d . . . . .
H22A H -0.120477 0.288225 0.717335 0.170 Uiso 1 1 d R U . . .
H22B H -0.165497 0.361346 0.678728 0.170 Uiso 1 1 d R U . . .
O23 O 0.1376(13) 0.4694(12) 0.3184(7) 0.085(7) Uani 0.58(2) 1 d . . P . .
H23A H 0.149252 0.455430 0.366327 0.127 Uiso 0.58(2) 1 d R U P . .
H23B H 0.196512 0.489460 0.305437 0.127 Uiso 0.58(2) 1 d R U P . .
O24 O 0.3223(8) 0.1874(7) 0.8155(7) 0.115(4) Uani 1 1 d . . . . .
H24A H 0.344005 0.131761 0.812147 0.173 Uiso 1 1 d R U . . .
H24B H 0.370015 0.214041 0.845540 0.173 Uiso 1 1 d R U . . .
O25 O 0.3578(5) 0.6671(4) 0.7719(4) 0.0436(15) Uani 1 1 d . . . . .
H25A H 0.372627 0.724463 0.768379 0.065 Uiso 1 1 d R U . . .
H25B H 0.417737 0.639863 0.774218 0.065 Uiso 1 1 d R U . . .
O26A O 0.171(3) 0.294(2) 0.741(2) 0.168(12) Uani 0.54(3) 1 d . U P D 1
H26A H 0.223085 0.328648 0.755842 0.252 Uiso 0.54(3) 1 d R U P D 1
H26B H 0.108705 0.318537 0.736442 0.252 Uiso 0.54(3) 1 d R U P D 1
O26B O 0.116(4) 0.276(3) 0.788(2) 0.168(12) Uani 0.46(3) 1 d . U P D 2
H26C H 0.056628 0.292093 0.764149 0.252 Uiso 0.46(3) 1 d R U P D 2
H26D H 0.122468 0.218992 0.801099 0.252 Uiso 0.46(3) 1 d R U P D 2


_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 O3 2.432(6) . ?
Nd1 O7 2.459(5) 1_545 ?
Nd1 O6 2.474(5) 4_566 ?
Nd1 O17 2.486(6) . ?
Nd1 O15 2.496(5) . ?
Nd1 O16 2.500(6) . ?
Nd1 O4 2.547(5) . ?
Nd1 O5 2.558(5) 4_566 ?
Nd1 O8 2.603(5) 1_545 ?
Nd1 C16 2.887(6) 1_545 ?
Nd1 H16A 2.6044 . ?
Nd2 O9 2.494(5) 4_576 ?
Nd2 O11 2.495(5) . ?
Nd2 O18 2.499(5) . ?
Nd2 O20 2.513(6) . ?
Nd2 O1 2.522(5) 4_566 ?
Nd2 O19 2.524(7) . ?
Nd2 O2 2.535(5) 2_556 ?
Nd2 O12 2.556(5) . ?
Nd2 O10 2.606(5) 4_576 ?
Nd2 O2 2.737(5) 4_566 ?
Nd2 C24 2.909(6) 4_576 ?
Nd2 C1 3.007(7) 4_566 ?
Nd2 H19B 2.2342 . ?
Nd2 H20A 1.8557 . ?
O1 C1 1.248(8) . ?
O2 C1 1.260(8) . ?
O3 C8 1.253(8) . ?
O4 C8 1.258(9) . ?
O5 C15 1.266(8) . ?
O6 C15 1.257(8) . ?
O7 C16 1.274(8) . ?
O8 C16 1.255(8) . ?
O9 C24 1.244(8) . ?
O10 C24 1.276(8) . ?
O11 C23B 1.243(19) . ?
O11 C23A 1.247(9) . ?
O12 C23A 1.239(9) . ?
O12 C23B 1.386(19) . ?
O13 C4 1.376(7) . ?
O13 C17 1.407(7) . ?
O14 C5 1.381(7) . ?
O14 C14 1.384(7) . ?
O15 H15A 0.8495 . ?
O15 H15B 0.8482 . ?
O16 H16A 0.8618 . ?
O16 H16B 0.8631 . ?
O17 H17A 0.8600 . ?
O17 H17B 0.8587 . ?
O18 H18A 0.8610 . ?
O18 H18B 0.8596 . ?
O19 H19A 0.8514 . ?
O19 H19B 0.8527 . ?
O20 H20A 0.8507 . ?
O20 H20B 0.8519 . ?
C1 C2 1.506(9) . ?
C2 C3 1.385(9) . ?
C2 C7 1.396(10) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(9) . ?
C5 C6 1.378(9) . ?
C6 C7 1.392(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.482(9) . ?
C9 C14 1.374(9) . ?
C9 C10 1.408(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(9) . ?
C10 C15 1.494(8) . ?
C11 C12 1.390(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(9) . ?
C12 C16 1.495(8) . ?
C13 C14 1.386(9) . ?
C13 H13 0.9300 . ?
C17 C18 1.382(8) . ?
C17 C22 1.386(9) . ?
C18 C19 1.388(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(9) . ?
C19 C24 1.508(8) . ?
C20 C21A 1.364(11) . ?
C20 C21B 1.48(2) . ?
C20 H20 0.9300 . ?
C22 C21A 1.377(11) . ?
C22 C21B 1.51(2) . ?
C22 H22 0.9300 . ?
C21A C23A 1.521(11) . ?
C21B C23B 1.622(18) . ?
O22 H22A 0.8494 . ?
O22 H22B 0.8489 . ?
O23 H23A 0.8494 . ?
O23 H23B 0.8461 . ?
O24 H24A 0.8493 . ?
O24 H24B 0.8500 . ?
O25 H25A 0.8488 . ?
O25 H25B 0.8500 . ?
O26A H26A 0.8472 . ?
O26A H26B 0.8538 . ?
O26B H26C 0.8508 . ?
O26B H26D 0.8544 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Nd1 O7 129.89(19) . 1_545 ?
O3 Nd1 O6 123.6(2) . 4_566 ?
O7 Nd1 O6 77.20(17) 1_545 4_566 ?
O3 Nd1 O17 137.5(2) . . ?
O7 Nd1 O17 90.4(2) 1_545 . ?
O6 Nd1 O17 72.1(2) 4_566 . ?
O3 Nd1 O15 97.5(2) . . ?
O7 Nd1 O15 83.4(2) 1_545 . ?
O6 Nd1 O15 137.88(19) 4_566 . ?
O17 Nd1 O15 71.1(2) . . ?
O3 Nd1 O16 70.68(19) . . ?
O7 Nd1 O16 75.7(2) 1_545 . ?
O6 Nd1 O16 72.05(19) 4_566 . ?
O17 Nd1 O16 143.6(2) . . ?
O15 Nd1 O16 137.9(2) . . ?
O3 Nd1 O4 51.81(17) . . ?
O7 Nd1 O4 153.3(2) 1_545 . ?
O6 Nd1 O4 126.38(18) 4_566 . ?
O17 Nd1 O4 86.4(2) . . ?
O15 Nd1 O4 70.5(2) . . ?
O16 Nd1 O4 120.54(19) . . ?
O3 Nd1 O5 81.9(2) . 4_566 ?
O7 Nd1 O5 128.02(17) 1_545 4_566 ?
O6 Nd1 O5 51.44(15) 4_566 4_566 ?
O17 Nd1 O5 81.9(2) . 4_566 ?
O15 Nd1 O5 139.0(2) . 4_566 ?
O16 Nd1 O5 80.8(2) . 4_566 ?
O4 Nd1 O5 77.80(19) . 4_566 ?
O3 Nd1 O8 81.7(2) . 1_545 ?
O7 Nd1 O8 51.53(16) 1_545 1_545 ?
O6 Nd1 O8 120.87(16) 4_566 1_545 ?
O17 Nd1 O8 127.2(2) . 1_545 ?
O15 Nd1 O8 69.58(19) . 1_545 ?
O16 Nd1 O8 68.77(18) . 1_545 ?
O4 Nd1 O8 111.40(18) . 1_545 ?
O5 Nd1 O8 148.8(2) 4_566 1_545 ?
O3 Nd1 C16 104.9(2) . 1_545 ?
O7 Nd1 C16 26.03(18) 1_545 1_545 ?
O6 Nd1 C16 98.01(17) 4_566 1_545 ?
O17 Nd1 C16 111.8(2) . 1_545 ?
O15 Nd1 C16 77.7(2) . 1_545 ?
O16 Nd1 C16 67.52(19) . 1_545 ?
O4 Nd1 C16 135.6(2) . 1_545 ?
O5 Nd1 C16 142.42(19) 4_566 1_545 ?
O8 Nd1 C16 25.77(17) 1_545 1_545 ?
O3 Nd1 H16A 88.6 . . ?
O7 Nd1 H16A 57.1 1_545 . ?
O6 Nd1 H16A 65.3 4_566 . ?
O17 Nd1 H16A 130.5 . . ?
O15 Nd1 H16A 130.7 . . ?
O16 Nd1 H16A 19.3 . . ?
O4 Nd1 H16A 139.6 . . ?
O5 Nd1 H16A 90.3 4_566 . ?
O8 Nd1 H16A 63.0 1_545 . ?
C16 Nd1 H16A 53.7 1_545 . ?
O9 Nd2 O11 71.56(17) 4_576 . ?
O9 Nd2 O18 73.70(19) 4_576 . ?
O11 Nd2 O18 72.14(19) . . ?
O9 Nd2 O20 151.1(2) 4_576 . ?
O11 Nd2 O20 103.6(2) . . ?
O18 Nd2 O20 133.2(2) . . ?
O9 Nd2 O1 134.4(2) 4_576 4_566 ?
O11 Nd2 O1 117.14(17) . 4_566 ?
O18 Nd2 O1 68.16(19) . 4_566 ?
O20 Nd2 O1 73.9(2) . 4_566 ?
O9 Nd2 O19 80.8(2) 4_576 . ?
O11 Nd2 O19 65.7(2) . . ?
O18 Nd2 O19 135.8(2) . . ?
O20 Nd2 O19 71.6(3) . . ?
O1 Nd2 O19 144.8(3) 4_566 . ?
O9 Nd2 O2 82.17(17) 4_576 2_556 ?
O11 Nd2 O2 129.19(17) . 2_556 ?
O18 Nd2 O2 140.14(17) . 2_556 ?
O20 Nd2 O2 79.5(2) . 2_556 ?
O1 Nd2 O2 112.41(16) 4_566 2_556 ?
O19 Nd2 O2 67.7(2) . 2_556 ?
O9 Nd2 O12 120.03(17) 4_576 . ?
O11 Nd2 O12 50.33(17) . . ?
O18 Nd2 O12 75.57(19) . . ?
O20 Nd2 O12 68.1(2) . . ?
O1 Nd2 O12 73.54(19) 4_566 . ?
O19 Nd2 O12 87.3(2) . . ?
O2 Nd2 O12 144.21(18) 2_556 . ?
O9 Nd2 O10 51.16(15) 4_576 4_576 ?
O11 Nd2 O10 117.29(16) . 4_576 ?
O18 Nd2 O10 69.55(16) . 4_576 ?
O20 Nd2 O10 138.72(18) . 4_576 ?
O1 Nd2 O10 91.58(19) 4_566 4_576 ?
O19 Nd2 O10 119.2(2) . 4_576 ?
O2 Nd2 O10 70.60(16) 2_556 4_576 ?
O12 Nd2 O10 145.07(18) . 4_576 ?
O9 Nd2 O2 124.90(15) 4_576 4_566 ?
O11 Nd2 O2 162.72(15) . 4_566 ?
O18 Nd2 O2 105.62(17) . 4_566 ?
O20 Nd2 O2 64.93(19) . 4_566 ?
O1 Nd2 O2 48.79(15) 4_566 4_566 ?
O19 Nd2 O2 118.6(2) . 4_566 ?
O2 Nd2 O2 63.62(17) 2_556 4_566 ?
O12 Nd2 O2 112.38(15) . 4_566 ?
O10 Nd2 O2 76.34(15) 4_576 4_566 ?
O9 Nd2 C24 25.16(18) 4_576 4_576 ?
O11 Nd2 C24 93.81(18) . 4_576 ?
O18 Nd2 C24 68.85(19) . 4_576 ?
O20 Nd2 C24 155.2(2) . 4_576 ?
O1 Nd2 C24 113.7(2) 4_566 4_576 ?
O19 Nd2 C24 100.6(2) . 4_576 ?
O2 Nd2 C24 75.78(17) 2_556 4_576 ?
O12 Nd2 C24 136.19(18) . 4_576 ?
O10 Nd2 C24 26.02(17) 4_576 4_576 ?
O2 Nd2 C24 101.37(17) 4_566 4_576 ?
O9 Nd2 C1 135.85(17) 4_576 4_566 ?
O11 Nd2 C1 139.97(17) . 4_566 ?
O18 Nd2 C1 87.48(19) . 4_566 ?
O20 Nd2 C1 65.9(2) . 4_566 ?
O1 Nd2 C1 24.10(17) 4_566 4_566 ?
O19 Nd2 C1 134.3(2) . 4_566 ?
O2 Nd2 C1 88.37(17) 2_556 4_566 ?
O12 Nd2 C1 91.87(18) . 4_566 ?
O10 Nd2 C1 85.01(17) 4_576 4_566 ?
O2 Nd2 C1 24.78(16) 4_566 4_566 ?
C24 Nd2 C1 110.81(19) 4_576 4_566 ?
O9 Nd2 H19B 76.5 4_576 . ?
O11 Nd2 H19B 82.7 . . ?
O18 Nd2 H19B 145.7 . . ?
O20 Nd2 H19B 74.5 . . ?
O1 Nd2 H19B 145.9 4_566 . ?
O19 Nd2 H19B 19.4 . . ?
O2 Nd2 H19B 48.6 2_556 . ?
O12 Nd2 H19B 105.9 . . ?
O10 Nd2 H19B 103.8 4_576 . ?
O2 Nd2 H19B 105.1 4_566 . ?
C24 Nd2 H19B 90.6 4_576 . ?
C1 Nd2 H19B 126.2 4_566 . ?
O9 Nd2 H20A 136.7 4_576 . ?
O11 Nd2 H20A 100.2 . . ?
O18 Nd2 H20A 146.0 . . ?
O20 Nd2 H20A 14.4 . . ?
O1 Nd2 H20A 87.9 4_566 . ?
O19 Nd2 H20A 58.2 . . ?
O2 Nd2 H20A 70.6 2_556 . ?
O12 Nd2 H20A 74.5 . . ?
O10 Nd2 H20A 137.6 4_576 . ?
O2 Nd2 H20A 71.8 4_566 . ?
C24 Nd2 H20A 145.1 4_576 . ?
C1 Nd2 H20A 77.6 4_566 . ?
H19B Nd2 H20A 60.2 . . ?
C1 O1 Nd2 100.3(4) . 4_565 ?
C1 O2 Nd2 153.8(5) . 2_546 ?
C1 O2 Nd2 89.6(4) . 4_565 ?
Nd2 O2 Nd2 116.38(17) 2_546 4_565 ?
C8 O3 Nd1 96.5(4) . . ?
C8 O4 Nd1 91.0(4) . . ?
C15 O5 Nd1 92.2(4) . 4_565 ?
C15 O6 Nd1 96.4(4) . 4_565 ?
C16 O7 Nd1 96.1(4) . 1_565 ?
C16 O8 Nd1 89.9(4) . 1_565 ?
C24 O9 Nd2 96.4(4) . 4_575 ?
C24 O10 Nd2 90.3(4) . 4_575 ?
C23B O11 Nd2 81.5(9) . . ?
C23A O11 Nd2 96.0(4) . . ?
C23A O12 Nd2 93.2(4) . . ?
C23B O12 Nd2 76.9(8) . . ?
C4 O13 C17 119.0(5) . . ?
C5 O14 C14 122.6(5) . . ?
Nd1 O15 H15A 122.9 . . ?
Nd1 O15 H15B 123.4 . . ?
H15A O15 H15B 104.5 . . ?
Nd1 O16 H16A 87.2 . . ?
Nd1 O16 H16B 107.9 . . ?
H16A O16 H16B 103.9 . . ?
Nd1 O17 H17A 109.9 . . ?
Nd1 O17 H17B 109.3 . . ?
H17A O17 H17B 104.1 . . ?
Nd2 O18 H18A 110.1 . . ?
Nd2 O18 H18B 109.7 . . ?
H18A O18 H18B 104.0 . . ?
Nd2 O19 H19A 148.7 . . ?
Nd2 O19 H19B 60.7 . . ?
H19A O19 H19B 104.4 . . ?
Nd2 O20 H20A 32.8 . . ?
Nd2 O20 H20B 128.6 . . ?
H20A O20 H20B 104.4 . . ?
O1 C1 O2 120.8(6) . . ?
O1 C1 C2 117.7(6) . . ?
O2 C1 C2 121.3(6) . . ?
O1 C1 Nd2 55.6(4) . 4_565 ?
O2 C1 Nd2 65.6(4) . 4_565 ?
C2 C1 Nd2 167.6(5) . 4_565 ?
C3 C2 C7 119.1(6) . . ?
C3 C2 C1 117.8(6) . . ?
C7 C2 C1 122.9(6) . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
O13 C4 C3 116.0(6) . . ?
O13 C4 C5 124.2(6) . . ?
C3 C4 C5 119.7(6) . . ?
C6 C5 O14 116.9(6) . . ?
C6 C5 C4 118.9(6) . . ?
O14 C5 C4 123.8(6) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.5(6) . . ?
C6 C7 C8 119.8(6) . . ?
C2 C7 C8 120.6(6) . . ?
O3 C8 O4 120.3(7) . . ?
O3 C8 C7 118.4(6) . . ?
O4 C8 C7 121.3(6) . . ?
C14 C9 C10 118.3(6) . . ?
C14 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 C15 118.5(6) . . ?
C9 C10 C15 120.9(6) . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 C16 119.4(6) . . ?
C11 C12 C16 120.2(6) . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C9 C14 O14 123.9(6) . . ?
C9 C14 C13 122.0(6) . . ?
O14 C14 C13 114.1(5) . . ?
O6 C15 O5 120.0(6) . . ?
O6 C15 C10 119.0(6) . . ?
O5 C15 C10 121.0(6) . . ?
O6 C15 Nd1 58.1(3) . 4_565 ?
O5 C15 Nd1 61.9(3) . 4_565 ?
C10 C15 Nd1 176.2(5) . 4_565 ?
O8 C16 O7 121.2(6) . . ?
O8 C16 C12 120.7(6) . . ?
O7 C16 C12 118.1(6) . . ?
O8 C16 Nd1 64.4(3) . 1_565 ?
O7 C16 Nd1 57.9(3) . 1_565 ?
C12 C16 Nd1 169.6(5) . 1_565 ?
C18 C17 C22 122.1(6) . . ?
C18 C17 O13 115.0(5) . . ?
C22 C17 O13 122.9(6) . . ?
C17 C18 C19 118.3(6) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C20 C19 C18 120.7(6) . . ?
C20 C19 C24 121.2(6) . . ?
C18 C19 C24 118.1(6) . . ?
C21A C20 C19 119.0(7) . . ?
C19 C20 C21B 126.1(10) . . ?
C21A C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C21A C22 C17 117.1(7) . . ?
C17 C22 C21B 124.1(10) . . ?
C21A C22 H22 121.5 . . ?
C17 C22 H22 121.5 . . ?
C20 C21A C22 122.7(8) . . ?
C20 C21A C23A 119.0(8) . . ?
C22 C21A C23A 118.3(7) . . ?
O12 C23A O11 119.6(7) . . ?
O12 C23A C21A 121.5(7) . . ?
O11 C23A C21A 118.8(7) . . ?
C20 C21B C22 107.2(13) . . ?
C20 C21B C23B 128.0(15) . . ?
C22 C21B C23B 124.2(15) . . ?
O11 C23B O12 109.5(16) . . ?
O11 C23B C21B 98.4(15) . . ?
O12 C23B C21B 96.5(15) . . ?
O9 C24 O10 122.0(6) . . ?
O9 C24 C19 119.0(6) . . ?
O10 C24 C19 119.0(6) . . ?
O9 C24 Nd2 58.4(3) . 4_575 ?
O10 C24 Nd2 63.6(3) . 4_575 ?
C19 C24 Nd2 176.8(5) . 4_575 ?
H22A O22 H22B 104.5 . . ?
H23A O23 H23B 104.8 . . ?
H24A O24 H24B 104.5 . . ?
H25A O25 H25B 104.5 . . ?
H26A O26A H26B 118.3 . . ?
H26C O26B H26D 116.7 . . ?

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
Nd2 O1 C1 O2 7.3(8) 4_565 . . . ?
Nd2 O1 C1 C2 -167.9(5) 4_565 . . . ?
Nd2 O2 C1 O1 179.7(7) 2_546 . . . ?
Nd2 O2 C1 O1 -6.6(7) 4_565 . . . ?
Nd2 O2 C1 C2 -5.4(15) 2_546 . . . ?
Nd2 O2 C1 C2 168.4(6) 4_565 . . . ?
Nd2 O2 C1 Nd2 -173.7(10) 2_546 . . 4_565 ?
O1 C1 C2 C3 99.7(8) . . . . ?
O2 C1 C2 C3 -75.4(8) . . . . ?
Nd2 C1 C2 C3 46(2) 4_565 . . . ?
O1 C1 C2 C7 -76.1(9) . . . . ?
O2 C1 C2 C7 108.7(8) . . . . ?
Nd2 C1 C2 C7 -130(2) 4_565 . . . ?
C7 C2 C3 C4 -0.6(10) . . . . ?
C1 C2 C3 C4 -176.6(6) . . . . ?
C17 O13 C4 C3 137.6(6) . . . . ?
C17 O13 C4 C5 -46.4(9) . . . . ?
C2 C3 C4 O13 -179.5(6) . . . . ?
C2 C3 C4 C5 4.3(10) . . . . ?
C14 O14 C5 C6 135.0(6) . . . . ?
C14 O14 C5 C4 -52.3(9) . . . . ?
O13 C4 C5 C6 178.2(6) . . . . ?
C3 C4 C5 C6 -6.0(10) . . . . ?
O13 C4 C5 O14 5.6(10) . . . . ?
C3 C4 C5 O14 -178.5(6) . . . . ?
O14 C5 C6 C7 177.0(6) . . . . ?
C4 C5 C6 C7 4.0(10) . . . . ?
C5 C6 C7 C2 -0.3(10) . . . . ?
C5 C6 C7 C8 -178.2(6) . . . . ?
C3 C2 C7 C6 -1.4(10) . . . . ?
C1 C2 C7 C6 174.3(6) . . . . ?
C3 C2 C7 C8 176.5(6) . . . . ?
C1 C2 C7 C8 -7.7(10) . . . . ?
Nd1 O3 C8 O4 -6.4(8) . . . . ?
Nd1 O3 C8 C7 175.1(5) . . . . ?
Nd1 O4 C8 O3 6.1(8) . . . . ?
Nd1 O4 C8 C7 -175.4(6) . . . . ?
C6 C7 C8 O3 160.0(7) . . . . ?
C2 C7 C8 O3 -17.9(10) . . . . ?
C6 C7 C8 O4 -18.5(10) . . . . ?
C2 C7 C8 O4 163.6(7) . . . . ?
C14 C9 C10 C11 -2.1(10) . . . . ?
C14 C9 C10 C15 174.5(6) . . . . ?
C9 C10 C11 C12 5.0(10) . . . . ?
C15 C10 C11 C12 -171.7(6) . . . . ?
C10 C11 C12 C13 -4.2(10) . . . . ?
C10 C11 C12 C16 178.3(6) . . . . ?
C11 C12 C13 C14 0.6(10) . . . . ?
C16 C12 C13 C14 178.1(6) . . . . ?
C10 C9 C14 O14 179.9(6) . . . . ?
C10 C9 C14 C13 -1.5(10) . . . . ?
C5 O14 C14 C9 -17.0(10) . . . . ?
C5 O14 C14 C13 164.4(6) . . . . ?
C12 C13 C14 C9 2.3(10) . . . . ?
C12 C13 C14 O14 -179.0(6) . . . . ?
Nd1 O6 C15 O5 -1.6(7) 4_565 . . . ?
Nd1 O6 C15 C10 177.3(5) 4_565 . . . ?
Nd1 O5 C15 O6 1.5(7) 4_565 . . . ?
Nd1 O5 C15 C10 -177.3(6) 4_565 . . . ?
C11 C10 C15 O6 7.1(10) . . . . ?
C9 C10 C15 O6 -169.7(6) . . . . ?
C11 C10 C15 O5 -174.1(7) . . . . ?
C9 C10 C15 O5 9.2(10) . . . . ?
Nd1 O8 C16 O7 -11.1(7) 1_565 . . . ?
Nd1 O8 C16 C12 169.7(6) 1_565 . . . ?
Nd1 O7 C16 O8 11.9(7) 1_565 . . . ?
Nd1 O7 C16 C12 -168.9(5) 1_565 . . . ?
C13 C12 C16 O8 -143.2(7) . . . . ?
C11 C12 C16 O8 34.2(10) . . . . ?
C13 C12 C16 O7 37.6(10) . . . . ?
C11 C12 C16 O7 -145.0(7) . . . . ?
C13 C12 C16 Nd1 -27(3) . . . 1_565 ?
C11 C12 C16 Nd1 151(2) . . . 1_565 ?
C4 O13 C17 C18 155.3(6) . . . . ?
C4 O13 C17 C22 -26.1(9) . . . . ?
C22 C17 C18 C19 3.9(10) . . . . ?
O13 C17 C18 C19 -177.4(6) . . . . ?
C17 C18 C19 C20 -1.7(10) . . . . ?
C17 C18 C19 C24 178.4(6) . . . . ?
C18 C19 C20 C21A 1.0(12) . . . . ?
C24 C19 C20 C21A -179.1(8) . . . . ?
C18 C19 C20 C21B -8.8(19) . . . . ?
C24 C19 C20 C21B 171.1(16) . . . . ?
C18 C17 C22 C21A -5.3(11) . . . . ?
O13 C17 C22 C21A 176.2(8) . . . . ?
C18 C17 C22 C21B 3.9(18) . . . . ?
O13 C17 C22 C21B -174.7(16) . . . . ?
C19 C20 C21A C22 -2.5(14) . . . . ?
C19 C20 C21A C23A -178.8(8) . . . . ?
C17 C22 C21A C20 4.5(14) . . . . ?
C17 C22 C21A C23A -179.1(8) . . . . ?
Nd2 O12 C23A O11 9.2(9) . . . . ?
Nd2 O12 C23A C21A -168.3(8) . . . . ?
Nd2 O11 C23A O12 -9.5(9) . . . . ?
Nd2 O11 C23A C21A 168.1(7) . . . . ?
C20 C21A C23A O12 -172.2(9) . . . . ?
C22 C21A C23A O12 11.3(14) . . . . ?
C20 C21A C23A O11 10.2(14) . . . . ?
C22 C21A C23A O11 -166.3(9) . . . . ?
C19 C20 C21B C22 14(3) . . . . ?
C19 C20 C21B C23B -157.1(19) . . . . ?
C17 C22 C21B C20 -12(3) . . . . ?
C17 C22 C21B C23B 160.1(18) . . . . ?
Nd2 O11 C23B O12 -61.8(12) . . . . ?
Nd2 O11 C23B C21B -161.8(15) . . . . ?
Nd2 O12 C23B O11 60.8(13) . . . . ?
Nd2 O12 C23B C21B 162.2(14) . . . . ?
C20 C21B C23B O11 -31(3) . . . . ?
C22 C21B C23B O11 159(2) . . . . ?
C20 C21B C23B O12 -142(2) . . . . ?
C22 C21B C23B O12 48(3) . . . . ?
Nd2 O9 C24 O10 3.3(7) 4_575 . . . ?
Nd2 O9 C24 C19 -177.7(5) 4_575 . . . ?
Nd2 O10 C24 O9 -3.1(7) 4_575 . . . ?
Nd2 O10 C24 C19 177.9(5) 4_575 . . . ?
C20 C19 C24 O9 -154.8(7) . . . . ?
C18 C19 C24 O9 25.2(10) . . . . ?
C20 C19 C24 O10 24.3(10) . . . . ?
C18 C19 C24 O10 -155.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O15 H15A O1 0.85 1.96 2.751(8) 153.9 3_656 yes
O18 H18A O8 0.86 2.13 2.766(7) 130.1 4_576 yes
O18 H18B O25 0.86 2.06 2.724(8) 133.8 . yes
O19 H19B O2 0.85 1.98 2.819(9) 166.7 2_556 yes
O23 H23A O13 0.85 2.04 2.885(13) 170.7 . yes
O24 H24A O5 0.85 1.99 2.832(10) 173.3 4_566 yes
O24 H24B O7 0.85 2.05 2.820(12) 149.8 2_646 yes
O25 H25B O4 0.85 2.17 2.877(9) 139.9 2_656 yes

_refine_diff_density_max         2.554
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.189



