# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2379475'
loop_
_audit_author_name
_audit_author_address
'Yinghao Jia'
;Chongqing Normal University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-05-30 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         '(C30 H50 O13 Sm2), 0.5(H2 O)'
_chemical_formula_sum            'C30 H51 O13.5 Sm2'
_chemical_formula_weight         928.43

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.2827(6)
_cell_length_b                   8.1384(3)
_cell_length_c                   60.234(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9550(10)
_cell_angle_gamma                90
_cell_volume                     6963.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9051
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             3704
_exptl_transmission_factor_min   0.726
_exptl_transmission_factor_max   0.813
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.402
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(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            63642
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8010
_reflns_number_gt                7729
_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)+(0.1500P)²+103.2934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00072(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8010
_refine_ls_number_parameters     464
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.2047
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_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 0.33626(2) 0.69270(5) 0.62534(2) 0.02170(17) Uani 1 1 d . . . . .
Sm2 Sm 0.60472(2) 0.89905(5) 0.62755(2) 0.02321(17) Uani 1 1 d . . . . .
O1 O 0.1982(4) 0.8264(8) 0.60966(10) 0.0332(13) Uani 1 1 d . . . . .
O1W O 0.7032(5) 0.6603(8) 0.62443(13) 0.0407(15) Uani 1 1 d D . . . .
H1A H 0.734(6) 0.731(9) 0.619(2) 0.061 Uiso 1 1 d D U . . .
H1B H 0.725(7) 0.567(5) 0.624(2) 0.061 Uiso 1 1 d D U . . .
O2 O 0.0742(4) 0.6598(8) 0.61006(11) 0.0365(13) Uani 1 1 d . . . . .
O3 O 0.0763(5) 0.6188(7) 0.39520(10) 0.0338(13) Uani 1 1 d . . . . .
O4 O -0.0511(4) 0.6817(9) 0.41079(10) 0.0376(14) Uani 1 1 d . . . . .
O5 O 0.2232(4) 0.5849(8) 0.64882(9) 0.0294(12) Uani 1 1 d . . . . .
O6 O 0.1843(5) 0.3641(8) 0.66658(11) 0.0420(16) Uani 1 1 d . . . . .
O7 O 0.4874(4) 0.6627(9) 0.86365(11) 0.0360(14) Uani 1 1 d . . . . .
O8 O 0.5789(4) 0.4757(8) 0.85239(11) 0.0379(14) Uani 1 1 d . . . . .
O9 O 0.2403(4) 0.4683(7) 0.60724(9) 0.0272(11) Uani 1 1 d . . . . .
O10 O 0.3579(5) 0.5504(9) 0.59018(11) 0.0404(15) Uani 1 1 d . . . . .
O11 O 0.3645(5) 0.8911(10) 0.65215(13) 0.055(2) Uani 1 1 d . . . . .
O12 O 0.5027(4) 1.0140(9) 0.65198(11) 0.0392(15) Uani 1 1 d . . . . .
C1 C 0.1172(5) 0.7759(10) 0.60142(13) 0.0254(14) Uani 1 1 d . . . . .
C2 C 0.0736(6) 0.8518(13) 0.58027(14) 0.0364(18) Uani 1 1 d . . . . .
H2A H 0.0903 0.9672 0.5798 0.044 Uiso 1 1 calc R U . . .
H2B H 0.0056 0.8434 0.5794 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1096(7) 0.7610(14) 0.56055(14) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.1772 0.7762 0.5612 0.048 Uiso 1 1 calc R U . . .
H3B H 0.0979 0.6445 0.5621 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0653(8) 0.8167(15) 0.53781(16) 0.049(3) Uani 1 1 d . . . . .
H4A H -0.0023 0.8002 0.5370 0.059 Uiso 1 1 calc R U . . .
H4B H 0.0766 0.9334 0.5362 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1030(8) 0.7259(17) 0.51875(16) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.1694 0.7516 0.5189 0.063 Uiso 1 1 calc R U . . .
H5B H 0.0981 0.6088 0.5214 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0550(8) 0.7629(16) 0.49586(16) 0.049(2) Uani 1 1 d . . . . .
H6A H 0.0585 0.8803 0.4933 0.059 Uiso 1 1 calc R U . . .
H6B H -0.0110 0.7343 0.4956 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0947(8) 0.6748(17) 0.47669(15) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.1601 0.7066 0.4765 0.061 Uiso 1 1 calc R U . . .
H7B H 0.0933 0.5574 0.4795 0.061 Uiso 1 1 calc R U . . .
C8 C 0.0440(8) 0.7078(15) 0.45404(15) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.0437 0.8254 0.4514 0.056 Uiso 1 1 calc R U . . .
H8B H -0.0209 0.6727 0.4540 0.056 Uiso 1 1 calc R U . . .
C9 C 0.0862(7) 0.6231(14) 0.43495(14) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.1500 0.6626 0.4345 0.047 Uiso 1 1 calc R U . . .
H9B H 0.0896 0.5061 0.4380 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0336(6) 0.6482(10) 0.41252(12) 0.0290(16) Uani 1 1 d . . . . .
C11 C 0.2251(5) 0.5012(10) 0.66679(13) 0.0278(15) Uani 1 1 d . . . . .
C12 C 0.2790(6) 0.5672(13) 0.68749(13) 0.0370(19) Uani 1 1 d . . . . .
H12A H 0.2649 0.6834 0.6885 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3456 0.5577 0.6858 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2613(7) 0.4875(14) 0.70923(14) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.2734 0.3705 0.7083 0.050 Uiso 1 1 calc R U . . .
H13B H 0.1957 0.5020 0.7116 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3230(7) 0.5592(15) 0.72890(14) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.3114 0.6765 0.7295 0.050 Uiso 1 1 calc R U . . .
H14B H 0.3885 0.5441 0.7264 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3072(7) 0.4836(15) 0.75143(14) 0.045(2) Uani 1 1 d . . . . .
H15A H 0.2423 0.5010 0.7542 0.054 Uiso 1 1 calc R U . . .
H15B H 0.3178 0.3661 0.7508 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3715(8) 0.5560(17) 0.77055(15) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.3606 0.6736 0.7710 0.061 Uiso 1 1 calc R U . . .
H16B H 0.4363 0.5395 0.7676 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3587(6) 0.4838(14) 0.79331(14) 0.041(2) Uani 1 1 d . . . . .
H17A H 0.3636 0.3651 0.7925 0.049 Uiso 1 1 calc R U . . .
H17B H 0.2962 0.5105 0.7971 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4316(7) 0.5476(15) 0.81174(14) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.4270 0.6664 0.8124 0.051 Uiso 1 1 calc R U . . .
H18B H 0.4941 0.5206 0.8079 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4194(6) 0.4760(13) 0.83501(13) 0.037(2) Uani 1 1 d . . . . .
H19A H 0.3589 0.5087 0.8396 0.045 Uiso 1 1 calc R U . . .
H19B H 0.4215 0.3570 0.8345 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4976(5) 0.5398(10) 0.85142(12) 0.0262(15) Uani 1 1 d . . . . .
C21 C 0.2887(6) 0.4541(12) 0.59117(13) 0.0319(17) Uani 1 1 d . . . . .
C22 C 0.2626(8) 0.3313(14) 0.57308(16) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.2943 0.2286 0.5772 0.057 Uiso 1 1 calc R U . . .
H22B H 0.1954 0.3113 0.5724 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2860(8) 0.3792(14) 0.55023(15) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.3538 0.3858 0.5503 0.053 Uiso 1 1 calc R U . . .
H23B H 0.2604 0.4875 0.5467 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2479(8) 0.2599(16) 0.53222(16) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.2740 0.1519 0.5358 0.058 Uiso 1 1 calc R U . . .
H24B H 0.1801 0.2524 0.5323 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2699(8) 0.3076(15) 0.50903(15) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.2453 0.4169 0.5057 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3377 0.3122 0.5089 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4252(5) 0.9953(10) 0.65927(13) 0.0285(16) Uani 1 1 d D . . . .
C27 C 0.3935(16) 1.126(3) 0.6748(3) 0.033(6) Uani 0.5 1 d D U P A -1
H27A H 0.3850 1.2288 0.6666 0.039 Uiso 0.5 1 calc R U P A -1
H27B H 0.3328 1.0949 0.6793 0.039 Uiso 0.5 1 calc R U P A -1
C28 C 0.4607(14) 1.156(3) 0.6956(2) 0.045(5) Uani 0.5 1 d D . P A -1
H28A H 0.4488 1.2666 0.7008 0.054 Uiso 0.5 1 calc R U P A -1
H28B H 0.5240 1.1560 0.6911 0.054 Uiso 0.5 1 calc R U P A -1
C29 C 0.460(2) 1.042(3) 0.7155(3) 0.045(6) Uani 0.5 1 d D . P A -1
H29A H 0.4889 0.9386 0.7120 0.054 Uiso 0.5 1 calc R U P A -1
H29B H 0.3956 1.0200 0.7181 0.054 Uiso 0.5 1 calc R U P A -1
C30 C 0.5123(16) 1.110(3) 0.7368(3) 0.050(5) Uani 0.5 1 d D . P A -1
H30A H 0.4878 1.2188 0.7394 0.060 Uiso 0.5 1 calc R U P A -1
H30B H 0.5781 1.1223 0.7345 0.060 Uiso 0.5 1 calc R U P A -1
C31 C 0.5065(19) 1.009(4) 0.7578(3) 0.058(6) Uani 0.5 1 d D . P A -1
H31A H 0.5371 0.9037 0.7562 0.070 Uiso 0.5 1 calc R U P A -1
H31B H 0.4410 0.9881 0.7598 0.070 Uiso 0.5 1 calc R U P A -1
C32 C 0.5533(19) 1.097(3) 0.7783(3) 0.044(6) Uani 0.5 1 d D . P A -1
H32A H 0.5260 1.2055 0.7791 0.052 Uiso 0.5 1 calc R U P A -1
H32B H 0.6198 1.1103 0.7767 0.052 Uiso 0.5 1 calc R U P A -1
C33 C 0.5426(18) 1.005(3) 0.7999(3) 0.055(6) Uani 0.5 1 d D . P A -1
H33A H 0.4762 0.9963 0.8019 0.066 Uiso 0.5 1 calc R U P A -1
H33B H 0.5675 0.8950 0.7989 0.066 Uiso 0.5 1 calc R U P A -1
C34 C 0.5934(19) 1.091(2) 0.8200(2) 0.031(5) Uani 0.5 1 d D . P A -1
H34A H 0.5642 1.1969 0.8210 0.037 Uiso 0.5 1 d R U P A -1
H34B H 0.6592 1.1075 0.8186 0.037 Uiso 0.5 1 d R U P A -1
O2W O 0.8781(7) 0.7065(14) 0.6172(3) 0.036(3) Uani 0.5 1 d D . P . .
H2C H 0.932(2) 0.672(10) 0.619(4) 0.053 Uiso 0.5 1 d D U P . .
H2D H 0.872(6) 0.806(5) 0.615(4) 0.053 Uiso 0.5 1 d D 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 O11 2.290(7) . ?
Sm1 O1 2.362(6) . ?
Sm1 O3 2.401(6) 7_566 ?
Sm1 O5 2.419(6) . ?
Sm1 O8 2.459(6) 2_656 ?
Sm1 O10 2.462(6) . ?
Sm1 O9 2.469(5) . ?
Sm1 O7 2.548(6) 2_656 ?
Sm1 C21 2.860(8) . ?
Sm1 C20 2.906(8) 2_656 ?
Sm1 Sm2 4.0936(5) 3_445 ?
Sm2 O12 2.369(6) . ?
Sm2 O2 2.389(6) 3 ?
Sm2 O7 2.420(6) 2_656 ?
Sm2 O1W 2.418(6) . ?
Sm2 O4 2.446(6) 7_566 ?
Sm2 O9 2.460(5) 3 ?
Sm2 O6 2.519(6) 3 ?
Sm2 O5 2.519(5) 3 ?
Sm2 O3 2.802(7) 7_566 ?
Sm2 C11 2.897(8) 3 ?
Sm2 C10 2.980(8) 7_566 ?
Sm2 Sm1 4.0936(5) 3 ?
Sm2 H1A 2.40(9) . ?
O1 C1 1.279(10) . ?
O1W H1A 0.821(10) . ?
O1W H1B 0.821(10) . ?
O2 C1 1.268(10) . ?
O2 Sm2 2.389(6) 3_445 ?
O3 C10 1.285(10) . ?
O3 Sm1 2.401(6) 7_566 ?
O3 Sm2 2.802(7) 7_566 ?
O4 C10 1.234(11) . ?
O4 Sm2 2.446(6) 7_566 ?
O5 C11 1.277(10) . ?
O5 Sm2 2.519(5) 3_445 ?
O6 C11 1.258(10) . ?
O6 Sm2 2.519(6) 3_445 ?
O7 C20 1.260(10) . ?
O7 Sm2 2.420(6) 2_656 ?
O7 Sm1 2.548(6) 2_656 ?
O8 C20 1.269(10) . ?
O8 Sm1 2.459(6) 2_656 ?
O9 C21 1.253(9) . ?
O9 Sm2 2.460(5) 3_445 ?
O10 C21 1.268(10) . ?
O11 C26 1.256(10) . ?
O12 C26 1.242(10) . ?
C1 C2 1.492(11) . ?
C2 C3 1.533(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.511(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.505(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.518(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.501(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.517(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.490(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 Sm2 2.981(7) 7_566 ?
C11 C12 1.496(10) . ?
C11 Sm2 2.897(7) 3_445 ?
C12 C13 1.506(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.518(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.528(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.516(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.520(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.531(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.545(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.506(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Sm1 2.906(8) 2_656 ?
C21 C22 1.497(11) . ?
C22 C23 1.501(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.514(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.514(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.502(18) 7_556 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.519(10) . ?
C27 C28 1.517(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.518(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.518(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.520(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.516(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
O2W H2C 0.820(11) . ?
O2W H2D 0.820(11) . ?

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
O11 Sm1 O1 92.1(3) . . ?
O11 Sm1 O3 81.4(2) . 7_566 ?
O1 Sm1 O3 87.5(2) . 7_566 ?
O11 Sm1 O5 85.6(2) . . ?
O1 Sm1 O5 79.7(2) . . ?
O3 Sm1 O5 161.3(2) 7_566 . ?
O11 Sm1 O8 94.6(3) . 2_656 ?
O1 Sm1 O8 153.2(2) . 2_656 ?
O3 Sm1 O8 119.1(2) 7_566 2_656 ?
O5 Sm1 O8 75.0(2) . 2_656 ?
O11 Sm1 O10 155.5(2) . . ?
O1 Sm1 O10 92.7(2) . . ?
O3 Sm1 O10 74.9(2) 7_566 . ?
O5 Sm1 O10 118.9(2) . . ?
O8 Sm1 O10 91.9(3) 2_656 . ?
O11 Sm1 O9 151.9(2) . . ?
O1 Sm1 O9 76.2(2) . . ?
O3 Sm1 O9 122.68(19) 7_566 . ?
O5 Sm1 O9 67.41(18) . . ?
O8 Sm1 O9 85.9(2) 2_656 . ?
O10 Sm1 O9 52.09(18) . . ?
O11 Sm1 O7 77.7(3) . 2_656 ?
O1 Sm1 O7 155.5(2) . 2_656 ?
O3 Sm1 O7 69.1(2) 7_566 2_656 ?
O5 Sm1 O7 120.97(19) . 2_656 ?
O8 Sm1 O7 51.1(2) 2_656 2_656 ?
O10 Sm1 O7 88.3(2) . 2_656 ?
O9 Sm1 O7 122.2(2) . 2_656 ?
O11 Sm1 C21 176.2(3) . . ?
O1 Sm1 C21 84.2(2) . . ?
O3 Sm1 C21 99.2(2) 7_566 . ?
O5 Sm1 C21 92.9(2) . . ?
O8 Sm1 C21 88.4(3) 2_656 . ?
O10 Sm1 C21 26.2(2) . . ?
O9 Sm1 C21 25.9(2) . . ?
O7 Sm1 C21 106.1(2) 2_656 . ?
O11 Sm1 C20 83.5(3) . 2_656 ?
O1 Sm1 C20 174.7(2) . 2_656 ?
O3 Sm1 C20 94.6(2) 7_566 2_656 ?
O5 Sm1 C20 97.1(2) . 2_656 ?
O8 Sm1 C20 25.7(2) 2_656 2_656 ?
O10 Sm1 C20 92.5(2) . 2_656 ?
O9 Sm1 C20 106.5(2) . 2_656 ?
O7 Sm1 C20 25.6(2) 2_656 2_656 ?
C21 Sm1 C20 100.2(2) . 2_656 ?
O11 Sm1 Sm2 118.21(18) . 3_445 ?
O1 Sm1 Sm2 68.78(16) . 3_445 ?
O3 Sm1 Sm2 148.74(16) 7_566 3_445 ?
O5 Sm1 Sm2 34.79(13) . 3_445 ?
O8 Sm1 Sm2 85.23(15) 2_656 3_445 ?
O10 Sm1 Sm2 85.83(14) . 3_445 ?
O9 Sm1 Sm2 33.78(12) . 3_445 ?
O7 Sm1 Sm2 135.69(15) 2_656 3_445 ?
C21 Sm1 Sm2 59.65(16) . 3_445 ?
C20 Sm1 Sm2 110.87(16) 2_656 3_445 ?
O12 Sm2 O2 80.0(2) . 3 ?
O12 Sm2 O7 78.1(2) . 2_656 ?
O2 Sm2 O7 136.4(2) 3 2_656 ?
O12 Sm2 O1W 140.0(3) . . ?
O2 Sm2 O1W 139.5(2) 3 . ?
O7 Sm2 O1W 73.3(2) 2_656 . ?
O12 Sm2 O4 122.7(2) . 7_566 ?
O2 Sm2 O4 78.3(2) 3 7_566 ?
O7 Sm2 O4 82.5(2) 2_656 7_566 ?
O1W Sm2 O4 80.7(2) . 7_566 ?
O12 Sm2 O9 141.7(2) . 3 ?
O2 Sm2 O9 72.2(2) 3 3 ?
O7 Sm2 O9 139.9(2) 2_656 3 ?
O1W Sm2 O9 69.6(2) . 3 ?
O4 Sm2 O9 77.1(2) 7_566 3 ?
O12 Sm2 O6 73.3(3) . 3 ?
O2 Sm2 O6 123.8(2) 3 3 ?
O7 Sm2 O6 84.8(2) 2_656 3 ?
O1W Sm2 O6 76.8(3) . 3 ?
O4 Sm2 O6 156.6(2) 7_566 3 ?
O9 Sm2 O6 100.8(2) 3 3 ?
O12 Sm2 O5 82.6(2) . 3 ?
O2 Sm2 O5 76.9(2) 3 3 ?
O7 Sm2 O5 135.9(2) 2_656 3 ?
O1W Sm2 O5 99.0(2) . 3 ?
O4 Sm2 O5 140.3(2) 7_566 3 ?
O9 Sm2 O5 66.00(18) 3 3 ?
O6 Sm2 O5 51.6(2) 3 3 ?
O12 Sm2 O3 74.2(2) . 7_566 ?
O2 Sm2 O3 73.3(2) 3 7_566 ?
O7 Sm2 O3 64.58(19) 2_656 7_566 ?
O1W Sm2 O3 115.8(2) . 7_566 ?
O4 Sm2 O3 48.84(19) 7_566 7_566 ?
O9 Sm2 O3 120.17(18) 3 7_566 ?
O6 Sm2 O3 139.0(2) 3 7_566 ?
O5 Sm2 O3 144.81(19) 3 7_566 ?
O12 Sm2 C11 74.4(2) . 3 ?
O2 Sm2 C11 99.8(2) 3 3 ?
O7 Sm2 C11 109.8(2) 2_656 3 ?
O1W Sm2 C11 89.6(2) . 3 ?
O4 Sm2 C11 161.5(2) 7_566 3 ?
O9 Sm2 C11 84.8(2) 3 3 ?
O6 Sm2 C11 25.7(2) 3 3 ?
O5 Sm2 C11 26.1(2) 3 3 ?
O3 Sm2 C11 148.6(2) 7_566 3 ?
O12 Sm2 C10 98.9(2) . 7_566 ?
O2 Sm2 C10 71.5(2) 3 7_566 ?
O7 Sm2 C10 75.2(2) 2_656 7_566 ?
O1W Sm2 C10 100.1(3) . 7_566 ?
O4 Sm2 C10 23.8(2) 7_566 7_566 ?
O9 Sm2 C10 96.7(2) 3 7_566 ?
O6 Sm2 C10 159.7(2) 3 7_566 ?
O5 Sm2 C10 147.5(2) 3 7_566 ?
O3 Sm2 C10 25.4(2) 7_566 7_566 ?
C11 Sm2 C10 170.1(2) 3 7_566 ?
O12 Sm2 Sm1 109.92(16) . 3 ?
O2 Sm2 Sm1 65.06(15) 3 3 ?
O7 Sm2 Sm1 158.53(15) 2_656 3 ?
O1W Sm2 Sm1 89.32(17) . 3 ?
O4 Sm2 Sm1 107.51(15) 7_566 3 ?
O9 Sm2 Sm1 33.91(12) 3 3 ?
O6 Sm2 Sm1 78.95(15) 3 3 ?
O5 Sm2 Sm1 33.21(13) 3 3 ?
O3 Sm2 Sm1 136.23(12) 7_566 3 ?
C11 Sm2 Sm1 56.35(16) 3 3 ?
C10 Sm2 Sm1 121.25(15) 7_566 3 ?
O12 Sm2 H1A 154(3) . . ?
O2 Sm2 H1A 121.1(10) 3 . ?
O7 Sm2 H1A 92.5(8) 2_656 . ?
O1W Sm2 H1A 19.6(4) . . ?
O4 Sm2 H1A 79(3) 7_566 . ?
O9 Sm2 H1A 50.0(5) 3 . ?
O6 Sm2 H1A 82(3) 3 . ?
O5 Sm2 H1A 88(3) 3 . ?
O3 Sm2 H1A 123(3) 7_566 . ?
C11 Sm2 H1A 87(3) 3 . ?
C10 Sm2 H1A 102(3) 7_566 . ?
Sm1 Sm2 H1A 71.6(15) 3 . ?
C1 O1 Sm1 133.7(5) . . ?
Sm2 O1W H1A 79(7) . . ?
Sm2 O1W H1B 165(7) . . ?
H1A O1W H1B 115(2) . . ?
C1 O2 Sm2 140.2(5) . 3_445 ?
C10 O3 Sm1 128.0(5) . 7_566 ?
C10 O3 Sm2 85.1(5) . 7_566 ?
Sm1 O3 Sm2 106.5(2) 7_566 7_566 ?
C10 O4 Sm2 103.2(5) . 7_566 ?
C11 O5 Sm1 137.1(5) . . ?
C11 O5 Sm2 93.7(5) . 3_445 ?
Sm1 O5 Sm2 112.0(2) . 3_445 ?
C11 O6 Sm2 94.2(5) . 3_445 ?
C20 O7 Sm2 149.1(5) . 2_656 ?
C20 O7 Sm1 93.3(5) . 2_656 ?
Sm2 O7 Sm1 114.3(3) 2_656 2_656 ?
C20 O8 Sm1 97.2(5) . 2_656 ?
C21 O9 Sm2 152.8(5) . 3_445 ?
C21 O9 Sm1 94.8(5) . . ?
Sm2 O9 Sm1 112.3(2) 3_445 . ?
C21 O10 Sm1 94.7(5) . . ?
C26 O11 Sm1 141.4(6) . . ?
C26 O12 Sm2 143.1(5) . . ?
O2 C1 O1 122.5(7) . . ?
O2 C1 C2 118.8(7) . . ?
O1 C1 C2 118.6(8) . . ?
C1 C2 C3 108.5(8) . . ?
C1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 114.4(8) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 113.0(9) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 115.7(10) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 115.6(10) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 115.1(10) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 114.6(9) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 115.0(8) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O4 C10 O3 121.1(7) . . ?
O4 C10 C9 120.3(8) . . ?
O3 C10 C9 118.2(8) . . ?
O4 C10 Sm2 53.0(4) . 7_566 ?
O3 C10 Sm2 69.5(4) . 7_566 ?
C9 C10 Sm2 161.1(6) . 7_566 ?
O6 C11 O5 119.7(7) . . ?
O6 C11 C12 121.7(8) . . ?
O5 C11 C12 118.6(7) . . ?
O6 C11 Sm2 60.1(4) . 3_445 ?
O5 C11 Sm2 60.2(4) . 3_445 ?
C12 C11 Sm2 173.7(6) . 3_445 ?
C11 C12 C13 116.8(8) . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 C14 112.1(8) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 114.3(9) . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 112.6(9) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 114.5(9) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 112.7(9) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 113.4(8) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 108.6(7) . . ?
C20 C19 H19A 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O7 C20 O8 117.4(7) . . ?
O7 C20 C19 122.3(7) . . ?
O8 C20 C19 120.1(7) . . ?
O7 C20 Sm1 61.1(4) . 2_656 ?
O8 C20 Sm1 57.1(4) . 2_656 ?
C19 C20 Sm1 167.7(6) . 2_656 ?
O9 C21 O10 118.4(7) . . ?
O9 C21 C22 120.6(7) . . ?
O10 C21 C22 121.0(7) . . ?
O9 C21 Sm1 59.3(4) . . ?
O10 C21 Sm1 59.1(4) . . ?
C22 C21 Sm1 179.0(8) . . ?
C23 C22 C21 115.6(8) . . ?
C23 C22 H22A 108.4 . . ?
C21 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C21 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 113.1(9) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 113.7(10) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C25 C24 114.2(13) 7_556 . ?
C25 C25 H25A 108.7 7_556 . ?
C24 C25 H25A 108.7 . . ?
C25 C25 H25B 108.7 7_556 . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O12 C26 O11 124.8(7) . . ?
O12 C26 C27 117.7(13) . . ?
O11 C26 C27 116.5(12) . . ?
C28 C27 C26 114.7(14) . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 120.1(17) . . ?
C27 C28 H28A 107.3 . . ?
C29 C28 H28A 107.3 . . ?
C27 C28 H28B 107.3 . . ?
C29 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?
C28 C29 C30 113.8(16) . . ?
C28 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 C31 116.3(14) . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30B 108.2 . . ?
C31 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 111.3(17) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 112.8(15) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 111.9(15) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 106.8 . . ?
C33 C34 H34B 112.9 . . ?
H34A C34 H34B 108.5 . . ?
H2C O2W H2D 116(2) . . ?

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
Sm2 O2 C1 O1 -39.6(13) 3_445 . . . ?
Sm2 O2 C1 C2 137.7(7) 3_445 . . . ?
Sm1 O1 C1 O2 41.1(12) . . . . ?
Sm1 O1 C1 C2 -136.3(7) . . . . ?
O2 C1 C2 C3 -91.6(10) . . . . ?
O1 C1 C2 C3 85.9(10) . . . . ?
C1 C2 C3 C4 175.5(9) . . . . ?
C2 C3 C4 C5 179.5(10) . . . . ?
C3 C4 C5 C6 174.0(11) . . . . ?
C4 C5 C6 C7 178.5(11) . . . . ?
C5 C6 C7 C8 177.9(11) . . . . ?
C6 C7 C8 C9 178.2(10) . . . . ?
C7 C8 C9 C10 177.0(10) . . . . ?
Sm2 O4 C10 O3 14.7(9) 7_566 . . . ?
Sm2 O4 C10 C9 -158.6(7) 7_566 . . . ?
Sm1 O3 C10 O4 94.6(9) 7_566 . . . ?
Sm2 O3 C10 O4 -12.5(8) 7_566 . . . ?
Sm1 O3 C10 C9 -91.9(9) 7_566 . . . ?
Sm2 O3 C10 C9 161.0(7) 7_566 . . . ?
Sm1 O3 C10 Sm2 107.1(6) 7_566 . . 7_566 ?
C8 C9 C10 O4 -24.5(13) . . . . ?
C8 C9 C10 O3 162.0(9) . . . . ?
C8 C9 C10 Sm2 -88(2) . . . 7_566 ?
Sm2 O6 C11 O5 -9.1(8) 3_445 . . . ?
Sm2 O6 C11 C12 173.0(7) 3_445 . . . ?
Sm1 O5 C11 O6 -119.3(8) . . . . ?
Sm2 O5 C11 O6 9.1(8) 3_445 . . . ?
Sm1 O5 C11 C12 58.6(11) . . . . ?
Sm2 O5 C11 C12 -173.0(7) 3_445 . . . ?
Sm1 O5 C11 Sm2 -128.4(7) . . . 3_445 ?
O6 C11 C12 C13 -16.1(14) . . . . ?
O5 C11 C12 C13 166.0(8) . . . . ?
C11 C12 C13 C14 177.4(9) . . . . ?
C12 C13 C14 C15 179.5(9) . . . . ?
C13 C14 C15 C16 178.8(10) . . . . ?
C14 C15 C16 C17 -179.7(10) . . . . ?
C15 C16 C17 C18 174.2(10) . . . . ?
C16 C17 C18 C19 179.7(10) . . . . ?
C17 C18 C19 C20 176.9(8) . . . . ?
Sm2 O7 C20 O8 163.5(9) 2_656 . . . ?
Sm1 O7 C20 O8 9.6(8) 2_656 . . . ?
Sm2 O7 C20 C19 -12.4(17) 2_656 . . . ?
Sm1 O7 C20 C19 -166.3(7) 2_656 . . . ?
Sm2 O7 C20 Sm1 153.9(13) 2_656 . . 2_656 ?
Sm1 O8 C20 O7 -10.0(8) 2_656 . . . ?
Sm1 O8 C20 C19 166.0(7) 2_656 . . . ?
C18 C19 C20 O7 96.5(10) . . . . ?
C18 C19 C20 O8 -79.3(11) . . . . ?
C18 C19 C20 Sm1 -6(3) . . . 2_656 ?
Sm2 O9 C21 O10 174.1(8) 3_445 . . . ?
Sm1 O9 C21 O10 -1.6(9) . . . . ?
Sm2 O9 C21 C22 -3(2) 3_445 . . . ?
Sm1 O9 C21 C22 -178.8(9) . . . . ?
Sm2 O9 C21 Sm1 175.6(14) 3_445 . . . ?
Sm1 O10 C21 O9 1.6(10) . . . . ?
Sm1 O10 C21 C22 178.8(9) . . . . ?
O9 C21 C22 C23 148.0(10) . . . . ?
O10 C21 C22 C23 -29.2(16) . . . . ?
C21 C22 C23 C24 -173.3(10) . . . . ?
C22 C23 C24 C25 179.3(10) . . . . ?
C23 C24 C25 C25 -178.4(13) . . . 7_556 ?
Sm2 O12 C26 O11 -7.9(17) . . . . ?
Sm2 O12 C26 C27 -176.0(11) . . . . ?
Sm1 O11 C26 O12 -3.0(19) . . . . ?
Sm1 O11 C26 C27 165.2(12) . . . . ?
O12 C26 C27 C28 -57(2) . . . . ?
O11 C26 C27 C28 133.4(18) . . . . ?
C26 C27 C28 C29 -81(3) . . . . ?
C27 C28 C29 C30 -165(2) . . . . ?
C28 C29 C30 C31 174(2) . . . . ?
C29 C30 C31 C32 -175(3) . . . . ?
C30 C31 C32 C33 176(2) . . . . ?
C31 C32 C33 C34 177(2) . . . . ?

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
O1W H1A O2W 0.821(10) 2.09(9) 2.607(12) 121(8) .
O1W H1B O1 0.821(10) 2.16(8) 2.858(9) 143(12) 3_545
C22 H22A O2W 0.97 2.58 3.147(18) 117.2 3_445
C22 H22B O4 0.97 2.39 3.269(12) 150.4 5_566
C27 H27A O8 0.97 2.39 3.32(3) 160.5 2_666
O2W H2C O2 0.820(11) 2.15(9) 2.902(12) 153(18) 1_655
O2W H2C O3 0.820(11) 2.51(14) 2.844(14) 106(11) 5_666
O2W H2C O12 0.820(11) 2.50(18) 3.039(14) 124(18) 3_545
O2W H2D O8 0.820(11) 2.4(2) 2.881(16) 116(20) 4_656

_refine_diff_density_max         2.300
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2379476'
loop_
_audit_author_name
_audit_author_address
'Yinghao Jia'
;Chongqing Normal University
China
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-05-30 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         '(C30 H50 Eu2 O13), 0.5 (H2 O)'
_chemical_formula_sum            'C30 H51 Eu2 O13.5'
_chemical_formula_weight         931.65


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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.248(2)
_cell_length_b                   8.1274(12)
_cell_length_c                   60.072(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.073(4)
_cell_angle_gamma                90
_cell_volume                     6917.4(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_F_000             3720
_exptl_transmission_factor_min   0.681
_exptl_transmission_factor_max   0.823
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.656
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            26140
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_theta_min         2.046
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_full        25.097
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6143
_reflns_number_gt                5990
_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)+(0.1370P)²+238.0812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6143
_refine_ls_number_parameters     464
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.2303
_refine_ls_wR_factor_gt          0.2288
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.146
_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
Eu1 Eu 0.33513(4) 0.69028(8) 0.62537(2) 0.0217(3) Uani 1 1 d . . . . .
Eu2 Eu 0.60429(4) 0.89655(8) 0.62761(2) 0.0233(3) Uani 1 1 d . . . . .
O1 O 0.1976(7) 0.8216(13) 0.60977(17) 0.039(2) Uani 1 1 d . . . . .
O1W O 0.7049(6) 0.6588(11) 0.62462(18) 0.035(2) Uani 1 1 d D . . . .
H1A H 0.723(9) 0.749(8) 0.621(3) 0.052 Uiso 1 1 d D U . . .
H1B H 0.742(8) 0.582(10) 0.624(3) 0.052 Uiso 1 1 d D U . . .
O2 O 0.0738(7) 0.6569(13) 0.61025(18) 0.041(2) Uani 1 1 d . . . . .
O3 O 0.0800(7) 0.6206(12) 0.39524(15) 0.035(2) Uani 1 1 d . . . . .
O4 O -0.0502(7) 0.6836(14) 0.41047(15) 0.041(2) Uani 1 1 d . . . . .
O5 O 0.2231(6) 0.5815(12) 0.64869(13) 0.030(2) Uani 1 1 d . . . . .
O6 O 0.1837(8) 0.3614(13) 0.66652(16) 0.040(2) Uani 1 1 d . . . . .
O7 O 0.4885(6) 0.6623(12) 0.86379(16) 0.034(2) Uani 1 1 d . . . . .
O8 O 0.5805(7) 0.4745(14) 0.85266(17) 0.040(2) Uani 1 1 d . . . . .
O9 O 0.2398(6) 0.4668(11) 0.60744(14) 0.0274(19) Uani 1 1 d . . . . .
O10 O 0.3578(6) 0.5468(13) 0.59061(17) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.3641(7) 0.8843(15) 0.65225(18) 0.048(3) Uani 1 1 d . . . . .
O12 O 0.5021(6) 1.0115(14) 0.65194(16) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.1160(9) 0.7729(18) 0.6015(2) 0.031(2) Uani 1 1 d . U . . .
C2 C 0.0728(10) 0.850(2) 0.5804(2) 0.037(2) Uani 1 1 d . U . . .
H2A H 0.0902 0.9652 0.5800 0.044 Uiso 1 1 calc R U . . .
H2B H 0.0046 0.8426 0.5795 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1084(11) 0.760(2) 0.5611(2) 0.041(2) Uani 1 1 d . U . . .
H3A H 0.0952 0.6435 0.5625 0.050 Uiso 1 1 calc R U . . .
H3B H 0.1763 0.7729 0.5619 0.050 Uiso 1 1 calc R U . . .
C4 C 0.0643(12) 0.819(2) 0.5380(2) 0.044(2) Uani 1 1 d . U . . .
H4A H 0.0782 0.9352 0.5364 0.053 Uiso 1 1 calc R U . . .
H4B H -0.0037 0.8071 0.5371 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1020(12) 0.722(2) 0.5187(2) 0.048(3) Uani 1 1 d . U . . .
H5A H 0.1691 0.7430 0.5189 0.058 Uiso 1 1 calc R U . . .
H5B H 0.0941 0.6052 0.5214 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0545(12) 0.763(2) 0.4960(2) 0.047(3) Uani 1 1 d . U . . .
H6A H 0.0589 0.8809 0.4937 0.057 Uiso 1 1 calc R U . . .
H6B H -0.0119 0.7354 0.4955 0.057 Uiso 1 1 calc R U . . .
C7 C 0.0952(12) 0.676(2) 0.4768(2) 0.045(2) Uani 1 1 d . U . . .
H7A H 0.1605 0.7093 0.4766 0.054 Uiso 1 1 calc R U . . .
H7B H 0.0948 0.5582 0.4795 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0430(11) 0.709(2) 0.4540(2) 0.040(2) Uani 1 1 d . U . . .
H8A H 0.0414 0.8267 0.4513 0.048 Uiso 1 1 calc R U . . .
H8B H -0.0216 0.6711 0.4538 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0879(10) 0.625(2) 0.4351(2) 0.037(2) Uani 1 1 d . U . . .
H9A H 0.1516 0.6668 0.4348 0.044 Uiso 1 1 calc R U . . .
H9B H 0.0924 0.5080 0.4382 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0354(10) 0.6493(17) 0.4125(2) 0.030(2) Uani 1 1 d . U . . .
C11 C 0.2246(8) 0.4955(17) 0.6667(2) 0.028(2) Uani 1 1 d . U . . .
C12 C 0.2791(10) 0.562(2) 0.6875(2) 0.036(2) Uani 1 1 d . U . . .
H12A H 0.3459 0.5518 0.6860 0.044 Uiso 1 1 calc R U . . .
H12B H 0.2654 0.6789 0.6885 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2605(10) 0.483(2) 0.7093(2) 0.038(2) Uani 1 1 d . U . . .
H13A H 0.2724 0.3658 0.7085 0.046 Uiso 1 1 calc R U . . .
H13B H 0.1946 0.4980 0.7115 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3226(10) 0.556(2) 0.7292(2) 0.042(2) Uani 1 1 d . U . . .
H14A H 0.3883 0.5419 0.7267 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3104 0.6733 0.7298 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3079(10) 0.482(2) 0.7513(2) 0.043(2) Uani 1 1 d . U . . .
H15A H 0.3185 0.3643 0.7506 0.051 Uiso 1 1 calc R U . . .
H15B H 0.2427 0.4989 0.7540 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3715(10) 0.552(2) 0.7706(2) 0.043(2) Uani 1 1 d . U . . .
H16A H 0.4365 0.5345 0.7678 0.051 Uiso 1 1 calc R U . . .
H16B H 0.3615 0.6704 0.7710 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3583(9) 0.483(2) 0.7934(2) 0.039(2) Uani 1 1 d . U . . .
H17A H 0.3625 0.3639 0.7927 0.046 Uiso 1 1 calc R U . . .
H17B H 0.2956 0.5109 0.7970 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4311(9) 0.546(2) 0.8118(2) 0.038(2) Uani 1 1 d . U . . .
H18A H 0.4263 0.6654 0.8125 0.046 Uiso 1 1 calc R U . . .
H18B H 0.4937 0.5196 0.8080 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4200(9) 0.4762(19) 0.8352(2) 0.033(2) Uani 1 1 d . U . . .
H19A H 0.3595 0.5090 0.8398 0.040 Uiso 1 1 calc R U . . .
H19B H 0.4219 0.3569 0.8347 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4989(9) 0.5392(18) 0.8519(2) 0.032(2) Uani 1 1 d . U . . .
C21 C 0.2883(10) 0.454(2) 0.5912(2) 0.036(2) Uani 1 1 d . U . . .
C22 C 0.2604(12) 0.333(2) 0.5728(2) 0.045(3) Uani 1 1 d . U . . .
H22A H 0.2898 0.2284 0.5770 0.054 Uiso 1 1 calc R U . . .
H22B H 0.1927 0.3172 0.5719 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2848(11) 0.377(2) 0.5502(2) 0.043(2) Uani 1 1 d . U . . .
H23A H 0.3529 0.3818 0.5506 0.051 Uiso 1 1 calc R U . . .
H23B H 0.2602 0.4857 0.5464 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2470(11) 0.258(2) 0.5322(2) 0.045(3) Uani 1 1 d . U . . .
H24A H 0.1791 0.2505 0.5322 0.054 Uiso 1 1 calc R U . . .
H24B H 0.2732 0.1499 0.5358 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2695(12) 0.306(2) 0.5091(2) 0.046(3) Uani 1 1 d . U . . .
H25A H 0.2451 0.4160 0.5058 0.055 Uiso 1 1 calc R U . . .
H25B H 0.3375 0.3107 0.5091 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4252(9) 0.9934(17) 0.6593(2) 0.033(3) Uani 1 1 d D U . . .
C27 C 0.393(2) 1.123(4) 0.6749(4) 0.036(4) Uani 0.5 1 d D U P A -1
H27A H 0.3324 1.0897 0.6795 0.044 Uiso 0.5 1 calc R U P A -1
H27B H 0.3828 1.2255 0.6667 0.044 Uiso 0.5 1 calc R U P A -1
C28 C 0.461(2) 1.155(4) 0.6957(4) 0.039(3) Uani 0.5 1 d D U P A -1
H28A H 0.4495 1.2663 0.7007 0.047 Uiso 0.5 1 calc R U P A -1
H28B H 0.5241 1.1521 0.6913 0.047 Uiso 0.5 1 calc R U P A -1
C29 C 0.457(2) 1.041(4) 0.7157(4) 0.041(3) Uani 0.5 1 d D U P A -1
H29A H 0.3923 1.0253 0.7185 0.049 Uiso 0.5 1 calc R U P A -1
H29B H 0.4828 0.9346 0.7121 0.049 Uiso 0.5 1 calc R U P A -1
C30 C 0.513(2) 1.108(4) 0.7366(4) 0.043(4) Uani 0.5 1 d D U P A -1
H30A H 0.4920 1.2196 0.7391 0.052 Uiso 0.5 1 calc R U P A -1
H30B H 0.5793 1.1142 0.7341 0.052 Uiso 0.5 1 calc R U P A -1
C31 C 0.505(2) 1.007(4) 0.7576(3) 0.045(4) Uani 0.5 1 d D U P A -1
H31A H 0.4386 0.9914 0.7595 0.054 Uiso 0.5 1 calc R U P A -1
H31B H 0.5332 0.9002 0.7561 0.054 Uiso 0.5 1 calc R U P A -1
C32 C 0.554(2) 1.096(4) 0.7779(4) 0.044(4) Uani 0.5 1 d D U P A -1
H32A H 0.5261 1.2040 0.7790 0.053 Uiso 0.5 1 calc R U P A -1
H32B H 0.6199 1.1099 0.7759 0.053 Uiso 0.5 1 calc R U P A -1
C33 C 0.545(2) 1.001(4) 0.7994(4) 0.046(4) Uani 0.5 1 d D U P A -1
H33A H 0.4789 0.9865 0.8013 0.055 Uiso 0.5 1 calc R U P A -1
H33B H 0.5728 0.8926 0.7982 0.055 Uiso 0.5 1 calc R U P A -1
C34 C 0.594(2) 1.088(3) 0.8198(3) 0.034(6) Uani 0.5 1 d D U P A -1
H34A H 0.5641 1.1948 0.8209 0.041 Uiso 0.5 1 d R U P A -1
H34B H 0.6606 1.1041 0.8185 0.041 Uiso 0.5 1 d R U P A -1
O2W O 0.8769(11) 0.705(2) 0.6166(3) 0.028(4) Uani 0.5 1 d D U P . .
H2C H 0.9347(14) 0.70(4) 0.618(4) 0.043 Uiso 0.5 1 d D U P . .
H2D H 0.853(13) 0.74(4) 0.604(2) 0.043 Uiso 0.5 1 d D 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
Eu1 O11 2.263(10) . ?
Eu1 O1 2.338(10) . ?
Eu1 O3 2.382(9) 7_566 ?
Eu1 O5 2.401(9) . ?
Eu1 O8 2.434(10) 2_656 ?
Eu1 O10 2.443(10) . ?
Eu1 O9 2.448(9) . ?
Eu1 O7 2.539(9) 2_656 ?
Eu1 C21 2.837(14) . ?
Eu1 C20 2.877(13) 2_656 ?
Eu1 Eu2 4.0777(9) 3_445 ?
Eu1 Eu2 4.1746(9) . ?
Eu2 O12 2.362(9) . ?
Eu2 O2 2.378(10) 3 ?
Eu2 O7 2.405(9) 2_656 ?
Eu2 O1W 2.423(8) . ?
Eu2 O4 2.424(9) 7_566 ?
Eu2 O9 2.453(8) 3 ?
Eu2 O6 2.503(9) 3 ?
Eu2 O5 2.505(9) 3 ?
Eu2 O3 2.834(11) 7_566 ?
Eu2 C11 2.871(12) 3 ?
Eu2 C10 2.981(13) 7_566 ?
Eu2 Eu1 4.0778(9) 3 ?
Eu2 H1A 2.15(13) . ?
O1 C1 1.278(17) . ?
O1W H1A 0.820(11) . ?
O1W H1B 0.820(10) . ?
O2 C1 1.263(18) . ?
O2 Eu2 2.378(10) 3_445 ?
O3 C10 1.293(16) . ?
O3 Eu1 2.382(9) 7_566 ?
O3 Eu2 2.834(11) 7_566 ?
O4 C10 1.244(17) . ?
O4 Eu2 2.424(9) 7_566 ?
O5 C11 1.285(16) . ?
O5 Eu2 2.505(9) 3_445 ?
O6 C11 1.235(16) . ?
O6 Eu2 2.504(9) 3_445 ?
O7 C20 1.246(17) . ?
O7 Eu2 2.405(9) 2_656 ?
O7 Eu1 2.539(9) 2_656 ?
O8 C20 1.272(16) . ?
O8 Eu1 2.434(10) 2_656 ?
O9 C21 1.256(16) . ?
O9 Eu2 2.453(8) 3_445 ?
O10 C21 1.249(17) . ?
O11 C26 1.283(17) . ?
O12 C26 1.233(16) . ?
C1 C2 1.488(18) . ?
C2 C3 1.50(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.536(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.55(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.50(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.52(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.513(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.491(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 Eu2 2.981(13) 7_566 ?
C11 C12 1.505(17) . ?
C11 Eu2 2.871(12) 3_445 ?
C12 C13 1.505(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.530(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.49(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.510(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.51(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.527(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.538(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.516(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Eu1 2.877(13) 2_656 ?
C21 C22 1.50(2) . ?
C22 C23 1.48(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.51(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.51(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.48(3) 7_556 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.516(10) . ?
C27 C28 1.519(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.521(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.518(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.519(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.519(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.519(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.518(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9733 . ?
C34 H34B 0.9734 . ?
O2W H2C 0.820(12) . ?
O2W H2D 0.820(10) . ?

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
O11 Eu1 O1 92.8(4) . . ?
O11 Eu1 O3 81.8(4) . 7_566 ?
O1 Eu1 O3 87.0(4) . 7_566 ?
O11 Eu1 O5 85.5(3) . . ?
O1 Eu1 O5 79.7(4) . . ?
O3 Eu1 O5 161.1(3) 7_566 . ?
O11 Eu1 O8 94.2(4) . 2_656 ?
O1 Eu1 O8 153.0(4) . 2_656 ?
O3 Eu1 O8 119.8(3) 7_566 2_656 ?
O5 Eu1 O8 74.9(3) . 2_656 ?
O11 Eu1 O10 155.8(3) . . ?
O1 Eu1 O10 93.2(3) . . ?
O3 Eu1 O10 75.1(3) 7_566 . ?
O5 Eu1 O10 118.6(3) . . ?
O8 Eu1 O10 91.0(4) 2_656 . ?
O11 Eu1 O9 151.8(3) . . ?
O1 Eu1 O9 76.1(3) . . ?
O3 Eu1 O9 122.6(3) 7_566 . ?
O5 Eu1 O9 67.1(3) . . ?
O8 Eu1 O9 85.6(3) 2_656 . ?
O10 Eu1 O9 52.2(3) . . ?
O11 Eu1 O7 77.2(4) . 2_656 ?
O1 Eu1 O7 155.3(4) . 2_656 ?
O3 Eu1 O7 69.4(3) 7_566 2_656 ?
O5 Eu1 O7 121.2(3) . 2_656 ?
O8 Eu1 O7 51.5(3) 2_656 2_656 ?
O10 Eu1 O7 87.7(3) . 2_656 ?
O9 Eu1 O7 122.3(3) . 2_656 ?
O11 Eu1 C21 176.8(4) . . ?
O1 Eu1 C21 84.0(4) . . ?
O3 Eu1 C21 98.9(4) 7_566 . ?
O5 Eu1 C21 93.0(4) . . ?
O8 Eu1 C21 88.2(4) 2_656 . ?
O10 Eu1 C21 26.0(4) . . ?
O9 Eu1 C21 26.2(3) . . ?
O7 Eu1 C21 106.0(4) 2_656 . ?
O11 Eu1 C20 83.2(4) . 2_656 ?
O1 Eu1 C20 175.3(4) . 2_656 ?
O3 Eu1 C20 94.8(4) 7_566 2_656 ?
O5 Eu1 C20 97.5(3) . 2_656 ?
O8 Eu1 C20 26.1(4) 2_656 2_656 ?
O10 Eu1 C20 91.4(4) . 2_656 ?
O9 Eu1 C20 106.4(4) . 2_656 ?
O7 Eu1 C20 25.6(3) 2_656 2_656 ?
C21 Eu1 C20 99.9(4) . 2_656 ?
O11 Eu1 Eu2 118.1(2) . 3_445 ?
O1 Eu1 Eu2 68.6(3) . 3_445 ?
O3 Eu1 Eu2 148.3(2) 7_566 3_445 ?
O5 Eu1 Eu2 34.6(2) . 3_445 ?
O8 Eu1 Eu2 85.1(2) 2_656 3_445 ?
O10 Eu1 Eu2 85.9(2) . 3_445 ?
O9 Eu1 Eu2 33.74(18) . 3_445 ?
O7 Eu1 Eu2 136.0(2) 2_656 3_445 ?
C21 Eu1 Eu2 59.9(3) . 3_445 ?
C20 Eu1 Eu2 111.1(3) 2_656 3_445 ?
O11 Eu1 Eu2 66.4(2) . . ?
O1 Eu1 Eu2 123.9(3) . . ?
O3 Eu1 Eu2 40.7(3) 7_566 . ?
O5 Eu1 Eu2 142.58(19) . . ?
O8 Eu1 Eu2 82.7(2) 2_656 . ?
O10 Eu1 Eu2 90.9(2) . . ?
O9 Eu1 Eu2 140.98(19) . . ?
O7 Eu1 Eu2 31.4(2) 2_656 . ?
C21 Eu1 Eu2 116.1(3) . . ?
C20 Eu1 Eu2 56.6(3) 2_656 . ?
Eu2 Eu1 Eu2 167.28(3) 3_445 . ?
O12 Eu2 O2 79.8(4) . 3 ?
O12 Eu2 O7 78.0(4) . 2_656 ?
O2 Eu2 O7 136.0(3) 3 2_656 ?
O12 Eu2 O1W 140.3(4) . . ?
O2 Eu2 O1W 139.4(4) 3 . ?
O7 Eu2 O1W 74.2(4) 2_656 . ?
O12 Eu2 O4 122.3(3) . 7_566 ?
O2 Eu2 O4 78.5(4) 3 7_566 ?
O7 Eu2 O4 82.1(3) 2_656 7_566 ?
O1W Eu2 O4 81.2(4) . 7_566 ?
O12 Eu2 O9 141.5(3) . 3 ?
O2 Eu2 O9 72.1(3) 3 3 ?
O7 Eu2 O9 140.3(3) 2_656 3 ?
O1W Eu2 O9 69.3(3) . 3 ?
O4 Eu2 O9 77.6(3) 7_566 3 ?
O12 Eu2 O6 73.4(4) . 3 ?
O2 Eu2 O6 123.7(4) 3 3 ?
O7 Eu2 O6 85.0(3) 2_656 3 ?
O1W Eu2 O6 76.5(4) . 3 ?
O4 Eu2 O6 156.6(4) 7_566 3 ?
O9 Eu2 O6 100.7(3) 3 3 ?
O12 Eu2 O5 83.0(3) . 3 ?
O2 Eu2 O5 76.7(3) 3 3 ?
O7 Eu2 O5 136.4(3) 2_656 3 ?
O1W Eu2 O5 98.2(3) . 3 ?
O4 Eu2 O5 140.2(3) 7_566 3 ?
O9 Eu2 O5 65.5(3) 3 3 ?
O6 Eu2 O5 51.8(3) 3 3 ?
O12 Eu2 O3 73.7(3) . 7_566 ?
O2 Eu2 O3 73.4(3) 3 7_566 ?
O7 Eu2 O3 64.1(3) 2_656 7_566 ?
O1W Eu2 O3 116.7(3) . 7_566 ?
O4 Eu2 O3 49.0(3) 7_566 7_566 ?
O9 Eu2 O3 120.6(3) 3 7_566 ?
O6 Eu2 O3 138.6(3) 3 7_566 ?
O5 Eu2 O3 144.7(3) 3 7_566 ?
O12 Eu2 C11 74.8(3) . 3 ?
O2 Eu2 C11 100.1(4) 3 3 ?
O7 Eu2 C11 109.9(3) 2_656 3 ?
O1W Eu2 C11 88.7(4) . 3 ?
O4 Eu2 C11 161.7(3) 7_566 3 ?
O9 Eu2 C11 84.6(3) 3 3 ?
O6 Eu2 C11 25.4(4) 3 3 ?
O5 Eu2 C11 26.6(3) 3 3 ?
O3 Eu2 C11 148.4(3) 7_566 3 ?
O12 Eu2 C10 98.4(4) . 7_566 ?
O2 Eu2 C10 71.4(4) 3 7_566 ?
O7 Eu2 C10 74.9(3) 2_656 7_566 ?
O1W Eu2 C10 101.0(4) . 7_566 ?
O4 Eu2 C10 23.9(4) 7_566 7_566 ?
O9 Eu2 C10 97.1(3) 3 7_566 ?
O6 Eu2 C10 159.6(3) 3 7_566 ?
O5 Eu2 C10 147.3(3) 3 7_566 ?
O3 Eu2 C10 25.5(3) 7_566 7_566 ?
C11 Eu2 C10 170.2(4) 3 7_566 ?
O12 Eu2 Eu1 109.9(2) . 3 ?
O2 Eu2 Eu1 64.9(2) 3 3 ?
O7 Eu2 Eu1 159.1(2) 2_656 3 ?
O1W Eu2 Eu1 88.8(2) . 3 ?
O4 Eu2 Eu1 107.7(2) 7_566 3 ?
O9 Eu2 Eu1 33.7(2) 3 3 ?
O6 Eu2 Eu1 79.1(2) 3 3 ?
O5 Eu2 Eu1 32.97(19) 3 3 ?
O3 Eu2 Eu1 136.21(18) 7_566 3 ?
C11 Eu2 Eu1 56.6(3) 3 3 ?
C10 Eu2 Eu1 121.2(2) 7_566 3 ?
O12 Eu2 H1A 153(4) . . ?
O2 Eu2 H1A 121.5(18) 3 . ?
O7 Eu2 H1A 93.5(10) 2_656 . ?
O1W Eu2 H1A 19.5(6) . . ?
O4 Eu2 H1A 81(5) 7_566 . ?
O9 Eu2 H1A 50.0(11) 3 . ?
O6 Eu2 H1A 80(5) 3 . ?
O5 Eu2 H1A 86(4) 3 . ?
O3 Eu2 H1A 126(5) 7_566 . ?
C11 Eu2 H1A 84(5) 3 . ?
C10 Eu2 H1A 104(5) 7_566 . ?
Eu1 Eu2 H1A 70.5(19) 3 . ?
C1 O1 Eu1 134.7(10) . . ?
Eu2 O1W H1A 61(9) . . ?
Eu2 O1W H1B 176(10) . . ?
H1A O1W H1B 116(2) . . ?
C1 O2 Eu2 140.7(9) . 3_445 ?
C10 O3 Eu1 128.3(9) . 7_566 ?
C10 O3 Eu2 83.6(8) . 7_566 ?
Eu1 O3 Eu2 106.0(3) 7_566 7_566 ?
C10 O4 Eu2 104.0(8) . 7_566 ?
C11 O5 Eu1 137.6(8) . . ?
C11 O5 Eu2 92.8(7) . 3_445 ?
Eu1 O5 Eu2 112.4(3) . 3_445 ?
C11 O6 Eu2 94.2(8) . 3_445 ?
C20 O7 Eu2 149.3(8) . 2_656 ?
C20 O7 Eu1 92.5(7) . 2_656 ?
Eu2 O7 Eu1 115.2(4) 2_656 2_656 ?
C20 O8 Eu1 96.8(9) . 2_656 ?
C21 O9 Eu1 94.5(8) . . ?
C21 O9 Eu2 152.8(9) . 3_445 ?
Eu1 O9 Eu2 112.6(3) . 3_445 ?
C21 O10 Eu1 94.9(8) . . ?
C26 O11 Eu1 141.5(8) . . ?
C26 O12 Eu2 143.5(9) . . ?
O2 C1 O1 121.5(13) . . ?
O2 C1 C2 119.8(12) . . ?
O1 C1 C2 118.6(13) . . ?
C1 C2 C3 108.1(12) . . ?
C1 C2 H2A 110.1 . . ?
C3 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C3 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C2 C3 C4 113.8(13) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 111.9(13) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 114.2(14) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 114.5(14) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.4(13) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 113.0(13) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 114.1(12) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O4 C10 O3 121.5(12) . . ?
O4 C10 C9 120.7(12) . . ?
O3 C10 C9 117.6(13) . . ?
O4 C10 Eu2 52.1(6) . 7_566 ?
O3 C10 Eu2 70.9(7) . 7_566 ?
C9 C10 Eu2 161.1(10) . 7_566 ?
O6 C11 O5 120.5(11) . . ?
O6 C11 C12 121.8(12) . . ?
O5 C11 C12 117.7(11) . . ?
O6 C11 Eu2 60.4(6) . 3_445 ?
O5 C11 Eu2 60.6(6) . 3_445 ?
C12 C11 Eu2 173.3(10) . 3_445 ?
C13 C12 C11 116.4(12) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 C14 111.7(13) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 114.4(13) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.7(13) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 115.7(14) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 113.0(13) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 114.2(13) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 109.9(12) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O7 C20 O8 118.4(12) . . ?
O7 C20 C19 121.7(11) . . ?
O8 C20 C19 119.6(12) . . ?
O7 C20 Eu1 61.9(7) . 2_656 ?
O8 C20 Eu1 57.2(7) . 2_656 ?
C19 C20 Eu1 166.7(10) . 2_656 ?
O10 C21 O9 118.4(12) . . ?
O10 C21 C22 121.5(13) . . ?
O9 C21 C22 120.1(13) . . ?
O10 C21 Eu1 59.1(7) . . ?
O9 C21 Eu1 59.3(7) . . ?
C22 C21 Eu1 177.8(12) . . ?
C23 C22 C21 116.7(14) . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 113.9(14) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 113.7(14) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C25 C24 114.6(19) 7_556 . ?
C25 C25 H25A 108.6 7_556 . ?
C24 C25 H25A 108.6 . . ?
C25 C25 H25B 108.6 7_556 . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
O12 C26 O11 124.2(11) . . ?
O12 C26 C27 118.7(18) . . ?
O11 C26 C27 116.3(17) . . ?
C26 C27 C28 115(2) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 118(2) . . ?
C27 C28 H28A 107.7 . . ?
C29 C28 H28A 107.7 . . ?
C27 C28 H28B 107.7 . . ?
C29 C28 H28B 107.7 . . ?
H28A C28 H28B 107.1 . . ?
C30 C29 C28 112.2(19) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 114.3(18) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 110(2) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 111.8(19) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 112.5(18) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 107.7 . . ?
C33 C34 H34B 111.3 . . ?
H34A C34 H34B 108.4 . . ?
H2C O2W H2D 116(2) . . ?

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
Eu2 O2 C1 O1 -40(2) 3_445 . . . ?
Eu2 O2 C1 C2 137.2(12) 3_445 . . . ?
Eu1 O1 C1 O2 41(2) . . . . ?
Eu1 O1 C1 C2 -136.2(12) . . . . ?
O2 C1 C2 C3 -91.2(16) . . . . ?
O1 C1 C2 C3 85.6(16) . . . . ?
C1 C2 C3 C4 176.2(13) . . . . ?
C2 C3 C4 C5 -179.3(14) . . . . ?
C3 C4 C5 C6 174.2(15) . . . . ?
C4 C5 C6 C7 176.4(15) . . . . ?
C5 C6 C7 C8 176.2(15) . . . . ?
C6 C7 C8 C9 177.8(14) . . . . ?
C7 C8 C9 C10 177.3(13) . . . . ?
Eu2 O4 C10 O3 15.6(15) 7_566 . . . ?
Eu2 O4 C10 C9 -158.8(11) 7_566 . . . ?
Eu1 O3 C10 O4 92.3(15) 7_566 . . . ?
Eu2 O3 C10 O4 -13.0(13) 7_566 . . . ?
Eu1 O3 C10 C9 -93.1(14) 7_566 . . . ?
Eu2 O3 C10 C9 161.6(12) 7_566 . . . ?
Eu1 O3 C10 Eu2 105.3(9) 7_566 . . 7_566 ?
C8 C9 C10 O4 -23(2) . . . . ?
C8 C9 C10 O3 162.2(13) . . . . ?
C8 C9 C10 Eu2 -85(3) . . . 7_566 ?
Eu2 O6 C11 O5 -8.7(13) 3_445 . . . ?
Eu2 O6 C11 C12 172.7(11) 3_445 . . . ?
Eu1 O5 C11 O6 -119.7(12) . . . . ?
Eu2 O5 C11 O6 8.6(13) 3_445 . . . ?
Eu1 O5 C11 C12 59.1(18) . . . . ?
Eu2 O5 C11 C12 -172.6(10) 3_445 . . . ?
Eu1 O5 C11 Eu2 -128.3(12) . . . 3_445 ?
O6 C11 C12 C13 -16(2) . . . . ?
O5 C11 C12 C13 165.3(12) . . . . ?
C11 C12 C13 C14 177.7(13) . . . . ?
C12 C13 C14 C15 -179.7(14) . . . . ?
C13 C14 C15 C16 178.5(14) . . . . ?
C14 C15 C16 C17 179.2(14) . . . . ?
C15 C16 C17 C18 174.3(13) . . . . ?
C16 C17 C18 C19 -179.4(13) . . . . ?
C17 C18 C19 C20 176.7(12) . . . . ?
Eu2 O7 C20 O8 163.9(12) 2_656 . . . ?
Eu1 O7 C20 O8 8.6(14) 2_656 . . . ?
Eu2 O7 C20 C19 -10(3) 2_656 . . . ?
Eu1 O7 C20 C19 -165.2(12) 2_656 . . . ?
Eu2 O7 C20 Eu1 155(2) 2_656 . . 2_656 ?
Eu1 O8 C20 O7 -9.0(15) 2_656 . . . ?
Eu1 O8 C20 C19 164.9(11) 2_656 . . . ?
C18 C19 C20 O7 95.3(16) . . . . ?
C18 C19 C20 O8 -78.4(17) . . . . ?
C18 C19 C20 Eu1 -6(5) . . . 2_656 ?
Eu1 O10 C21 O9 -0.5(15) . . . . ?
Eu1 O10 C21 C22 177.5(14) . . . . ?
Eu1 O9 C21 O10 0.5(15) . . . . ?
Eu2 O9 C21 O10 175.1(12) 3_445 . . . ?
Eu1 O9 C21 C22 -177.5(13) . . . . ?
Eu2 O9 C21 C22 -3(3) 3_445 . . . ?
Eu2 O9 C21 Eu1 175(2) 3_445 . . . ?
O10 C21 C22 C23 -28(2) . . . . ?
O9 C21 C22 C23 149.7(15) . . . . ?
C21 C22 C23 C24 -174.7(15) . . . . ?
C22 C23 C24 C25 178.2(15) . . . . ?
C23 C24 C25 C25 -178.2(18) . . . 7_556 ?
Eu2 O12 C26 O11 -7(3) . . . . ?
Eu2 O12 C26 C27 -176.5(15) . . . . ?
Eu1 O11 C26 O12 -7(3) . . . . ?
Eu1 O11 C26 C27 163.3(17) . . . . ?
O12 C26 C27 C28 -57(3) . . . . ?
O11 C26 C27 C28 133(2) . . . . ?
C26 C27 C28 C29 -83(4) . . . . ?
C27 C28 C29 C30 -168(3) . . . . ?
C28 C29 C30 C31 174(3) . . . . ?
C29 C30 C31 C32 -174(3) . . . . ?
C30 C31 C32 C33 179(3) . . . . ?
C31 C32 C33 C34 -180(3) . . . . ?

_refine_diff_density_max         2.736
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.206

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2379477'
loop_
_audit_author_name
_audit_author_address
'Yinghao Jia'
;Chongqing Normal University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-05-30 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         '(C30 H50 Gd2 O13), 0.5(H2 O)'
_chemical_formula_sum            'C30 H51 Gd2 O13.5'
_chemical_formula_weight         942.21

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.2110(11)
_cell_length_b                   8.1027(6)
_cell_length_c                   60.154(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.168(2)
_cell_angle_gamma                90
_cell_volume                     6886.5(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9164
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      27.72

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   0.754
_exptl_transmission_factor_max   0.821
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.882
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            44041
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         27.744
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8097
_reflns_number_gt                8024
_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)+141.0415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8097
_refine_ls_number_parameters     464
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_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 0.33468(2) 0.69035(3) 0.62530(2) 0.02191(8) Uani 1 1 d . . . . .
Gd2 Gd 0.60383(2) 0.89752(3) 0.62760(2) 0.02384(8) Uani 1 1 d . . . . .
O1 O 0.1970(3) 0.8234(5) 0.60990(6) 0.0348(8) Uani 1 1 d . . . . .
O1W O 0.7030(3) 0.6576(5) 0.62465(8) 0.0423(10) Uani 1 1 d D . . . .
H1A H 0.757(2) 0.687(7) 0.6226(13) 0.063 Uiso 1 1 d D U . . .
H1B H 0.692(4) 0.559(3) 0.6227(13) 0.063 Uiso 1 1 d D U . . .
O2 O 0.0729(3) 0.6570(5) 0.61020(7) 0.0365(9) Uani 1 1 d . . . . .
O3 O 0.0803(3) 0.6200(5) 0.39525(6) 0.0366(9) Uani 1 1 d . . . . .
O4 O -0.0490(3) 0.6830(6) 0.41026(6) 0.0416(10) Uani 1 1 d . . . . .
O5 O 0.2222(2) 0.5839(5) 0.64867(5) 0.0298(8) Uani 1 1 d . . . . .
O6 O 0.1835(3) 0.3628(5) 0.66637(6) 0.0418(10) Uani 1 1 d . . . . .
O7 O 0.4877(3) 0.6625(5) 0.86395(6) 0.0362(9) Uani 1 1 d . . . . .
O8 O 0.5805(3) 0.4751(5) 0.85262(7) 0.0384(9) Uani 1 1 d . . . . .
O9 O 0.2385(2) 0.4661(5) 0.60763(6) 0.0296(8) Uani 1 1 d . . . . .
O10 O 0.3578(3) 0.5464(6) 0.59059(6) 0.0410(10) Uani 1 1 d . . . . .
O11 O 0.3619(3) 0.8882(6) 0.65204(7) 0.0498(12) Uani 1 1 d . . . . .
O12 O 0.5013(3) 1.0117(6) 0.65162(6) 0.0393(9) Uani 1 1 d . . . . .
C1 C 0.1154(3) 0.7724(6) 0.60177(8) 0.0264(10) Uani 1 1 d . . . . .
C2 C 0.0713(4) 0.8495(8) 0.58049(8) 0.0354(12) Uani 1 1 d . . . . .
H2A H 0.0875 0.9657 0.5802 0.042 Uiso 1 1 calc R U . . .
H2B H 0.0030 0.8400 0.5795 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1084(4) 0.7603(9) 0.56076(9) 0.0434(15) Uani 1 1 d . . . . .
H3A H 0.1762 0.7781 0.5615 0.052 Uiso 1 1 calc R U . . .
H3B H 0.0981 0.6427 0.5624 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0637(5) 0.8133(10) 0.53792(9) 0.0495(17) Uani 1 1 d . . . . .
H4A H -0.0041 0.7949 0.5371 0.059 Uiso 1 1 calc R U . . .
H4B H 0.0738 0.9308 0.5362 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1022(5) 0.7232(11) 0.51883(9) 0.0530(18) Uani 1 1 d . . . . .
H5A H 0.1689 0.7492 0.5191 0.064 Uiso 1 1 calc R U . . .
H5B H 0.0971 0.6055 0.5214 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0540(5) 0.7621(10) 0.49580(9) 0.0524(18) Uani 1 1 d . . . . .
H6A H 0.0572 0.8803 0.4934 0.063 Uiso 1 1 calc R U . . .
H6B H -0.0123 0.7324 0.4953 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0958(5) 0.6750(11) 0.47683(9) 0.0496(17) Uani 1 1 d . . . . .
H7A H 0.1612 0.7092 0.4768 0.060 Uiso 1 1 calc R U . . .
H7B H 0.0956 0.5571 0.4796 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0445(4) 0.7072(9) 0.45393(9) 0.0426(14) Uani 1 1 d . . . . .
H8A H -0.0203 0.6690 0.4537 0.051 Uiso 1 1 calc R U . . .
H8B H 0.0426 0.8254 0.4513 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0888(4) 0.6250(9) 0.43513(8) 0.0403(14) Uani 1 1 d . . . . .
H9A H 0.1525 0.6679 0.4349 0.048 Uiso 1 1 calc R U . . .
H9B H 0.0941 0.5078 0.4383 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0364(4) 0.6473(7) 0.41231(8) 0.0303(11) Uani 1 1 d . . . . .
C11 C 0.2245(3) 0.4979(7) 0.66662(8) 0.0265(10) Uani 1 1 d . . . . .
C12 C 0.2784(4) 0.5655(8) 0.68742(8) 0.0365(13) Uani 1 1 d . . . . .
H12A H 0.2632 0.6817 0.6885 0.044 Uiso 1 1 calc R U . . .
H12B H 0.3455 0.5577 0.6858 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2610(4) 0.4835(9) 0.70916(8) 0.0389(13) Uani 1 1 d . . . . .
H13A H 0.2742 0.3664 0.7082 0.047 Uiso 1 1 calc R U . . .
H13B H 0.1949 0.4961 0.7115 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3223(4) 0.5566(9) 0.72899(8) 0.0421(14) Uani 1 1 d . . . . .
H14A H 0.3882 0.5419 0.7266 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3102 0.6743 0.7295 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3067(4) 0.4827(10) 0.75146(9) 0.0466(16) Uani 1 1 d . . . . .
H15A H 0.2416 0.5019 0.7543 0.056 Uiso 1 1 calc R U . . .
H15B H 0.3163 0.3643 0.7509 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3719(5) 0.5533(10) 0.77068(9) 0.0470(16) Uani 1 1 d . . . . .
H16A H 0.3625 0.6718 0.7711 0.056 Uiso 1 1 calc R U . . .
H16B H 0.4369 0.5339 0.7678 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3584(4) 0.4832(9) 0.79353(8) 0.0420(15) Uani 1 1 d . . . . .
H17A H 0.2957 0.5119 0.7972 0.050 Uiso 1 1 calc R U . . .
H17B H 0.3624 0.3638 0.7929 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4312(4) 0.5463(9) 0.81184(8) 0.0407(14) Uani 1 1 d . . . . .
H18A H 0.4266 0.6656 0.8125 0.049 Uiso 1 1 calc R U . . .
H18B H 0.4939 0.5193 0.8079 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4204(4) 0.4757(8) 0.83514(8) 0.0336(12) Uani 1 1 d . . . . .
H19A H 0.3598 0.5088 0.8398 0.040 Uiso 1 1 calc R U . . .
H19B H 0.4223 0.3561 0.8347 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4996(3) 0.5393(7) 0.85165(8) 0.0276(10) Uani 1 1 d . . . . .
C21 C 0.2879(4) 0.4529(7) 0.59128(8) 0.0312(11) Uani 1 1 d . . . . .
C22 C 0.2596(5) 0.3304(9) 0.57317(9) 0.0509(18) Uani 1 1 d . . . . .
H22A H 0.2895 0.2255 0.5773 0.061 Uiso 1 1 calc R U . . .
H22B H 0.1917 0.3142 0.5723 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2848(4) 0.3777(9) 0.55051(9) 0.0431(15) Uani 1 1 d . . . . .
H23A H 0.3532 0.3830 0.5509 0.052 Uiso 1 1 calc R U . . .
H23B H 0.2600 0.4870 0.5468 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2470(5) 0.2586(9) 0.53227(9) 0.0475(16) Uani 1 1 d . . . . .
H24A H 0.2734 0.1501 0.5357 0.057 Uiso 1 1 calc R U . . .
H24B H 0.1788 0.2506 0.5322 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2695(5) 0.3084(10) 0.50915(9) 0.0500(17) Uani 1 1 d . . . . .
H25A H 0.2440 0.4177 0.5058 0.060 Uiso 1 1 calc R U . . .
H25B H 0.3377 0.3146 0.5092 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4232(4) 0.9937(7) 0.65893(8) 0.0295(11) Uani 1 1 d D . . . .
C27 C 0.3885(11) 1.110(3) 0.6759(3) 0.032(4) Uani 0.5 1 d D . P A -1
H27A H 0.3336 1.0618 0.6816 0.039 Uiso 0.5 1 calc R U P A -1
H27B H 0.3683 1.2123 0.6684 0.039 Uiso 0.5 1 calc R U P A -1
C28 C 0.4610(8) 1.1517(15) 0.69555(15) 0.038(3) Uani 0.5 1 d D . P A -1
H28A H 0.5239 1.1436 0.6908 0.046 Uiso 0.5 1 calc R U P A -1
H28B H 0.4516 1.2649 0.7001 0.046 Uiso 0.5 1 calc R U P A -1
C29 C 0.4551(13) 1.0396(19) 0.71551(19) 0.047(4) Uani 0.5 1 d D . P A -1
H29A H 0.4787 0.9310 0.7122 0.056 Uiso 0.5 1 calc R U P A -1
H29B H 0.3894 1.0279 0.7183 0.056 Uiso 0.5 1 calc R U P A -1
C30 C 0.5120(10) 1.1061(18) 0.73642(17) 0.046(3) Uani 0.5 1 d D . P A -1
H30A H 0.5780 1.1107 0.7338 0.055 Uiso 0.5 1 calc R U P A -1
H30B H 0.4915 1.2183 0.7388 0.055 Uiso 0.5 1 calc R U P A -1
C31 C 0.5045(12) 1.008(2) 0.75764(16) 0.056(4) Uani 0.5 1 d D . P A -1
H31A H 0.5335 0.9008 0.7563 0.067 Uiso 0.5 1 calc R U P A -1
H31B H 0.4383 0.9912 0.7595 0.067 Uiso 0.5 1 calc R U P A -1
C32 C 0.5528(13) 1.0963(19) 0.77805(19) 0.045(4) Uani 0.5 1 d D . P A -1
H32A H 0.5249 1.2049 0.7790 0.054 Uiso 0.5 1 calc R U P A -1
H32B H 0.6192 1.1110 0.7762 0.054 Uiso 0.5 1 calc R U P A -1
C33 C 0.5448(11) 1.0040(18) 0.79982(18) 0.051(3) Uani 0.5 1 d D . P A -1
H33A H 0.4785 0.9827 0.8012 0.061 Uiso 0.5 1 calc R U P A -1
H33B H 0.5764 0.8982 0.7992 0.061 Uiso 0.5 1 calc R U P A -1
C34 C 0.5873(15) 1.097(2) 0.82047(19) 0.036(4) Uani 0.5 1 d D . P A -1
H34A H 0.5577 1.2041 0.8215 0.043 Uiso 0.5 1 d R U P A -1
H34B H 0.6542 1.1134 0.8191 0.043 Uiso 0.5 1 d R U P A -1
O2W O 0.8755(5) 0.7070(11) 0.61645(16) 0.0396(19) Uani 0.5 1 d D . P . .
H2C H 0.910(7) 0.634(12) 0.613(2) 0.059 Uiso 0.5 1 d D U P . .
H2D H 0.900(8) 0.774(12) 0.6254(19) 0.059 Uiso 0.5 1 d D 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
Gd1 O11 2.274(4) . ?
Gd1 O1 2.337(4) . ?
Gd1 O3 2.381(4) 7_566 ?
Gd1 O5 2.399(3) . ?
Gd1 O8 2.432(4) 2_656 ?
Gd1 O10 2.444(4) . ?
Gd1 O9 2.447(4) . ?
Gd1 O7 2.548(4) 2_656 ?
Gd1 C21 2.835(5) . ?
Gd1 C20 2.875(5) 2_656 ?
Gd1 Gd2 4.0631(4) 3_445 ?
Gd2 O12 2.349(4) . ?
Gd2 O2 2.369(4) 3 ?
Gd2 O7 2.392(4) 2_656 ?
Gd2 O4 2.416(4) 7_566 ?
Gd2 O1W 2.419(4) . ?
Gd2 O9 2.431(3) 3 ?
Gd2 O6 2.496(4) 3 ?
Gd2 O5 2.502(4) 3 ?
Gd2 O3 2.826(4) 7_566 ?
Gd2 C11 2.872(5) 3 ?
Gd2 C10 2.973(5) 7_566 ?
Gd2 Gd1 4.0631(4) 3 ?
O1 C1 1.278(6) . ?
O1W H1A 0.820(10) . ?
O1W H1B 0.820(10) . ?
O2 C1 1.250(6) . ?
O2 Gd2 2.369(4) 3_445 ?
O3 C10 1.276(6) . ?
O3 Gd1 2.381(4) 7_566 ?
O3 Gd2 2.826(4) 7_566 ?
O4 C10 1.241(7) . ?
O4 Gd2 2.416(4) 7_566 ?
O5 C11 1.282(6) . ?
O5 Gd2 2.502(3) 3_445 ?
O6 C11 1.240(7) . ?
O6 Gd2 2.496(4) 3_445 ?
O7 C20 1.264(6) . ?
O7 Gd2 2.392(4) 2_656 ?
O7 Gd1 2.548(4) 2_656 ?
O8 C20 1.257(6) . ?
O8 Gd1 2.432(4) 2_656 ?
O9 C21 1.273(6) . ?
O9 Gd2 2.431(3) 3_445 ?
O10 C21 1.253(6) . ?
O11 C26 1.259(6) . ?
O12 C26 1.246(6) . ?
C1 C2 1.500(7) . ?
C2 C3 1.531(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.513(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.512(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.511(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.516(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.510(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.507(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.501(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 Gd2 2.973(5) 7_566 ?
C11 C12 1.498(6) . ?
C11 Gd2 2.872(5) 3_445 ?
C12 C13 1.511(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.519(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.516(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.514(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.518(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.516(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.537(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.510(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Gd1 2.875(5) 2_656 ?
C21 C22 1.497(7) . ?
C22 C23 1.496(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.516(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.515(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.511(11) 7_556 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.513(9) . ?
C27 C28 1.518(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.515(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.519(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.516(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.519(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.523(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.521(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9705 . ?
C34 H34B 0.9710 . ?
O2W H2C 0.818(10) . ?
O2W H2D 0.817(11) . ?

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
O11 Gd1 O1 91.54(16) . . ?
O11 Gd1 O3 81.67(15) . 7_566 ?
O1 Gd1 O3 86.92(15) . 7_566 ?
O11 Gd1 O5 84.98(14) . . ?
O1 Gd1 O5 79.41(13) . . ?
O3 Gd1 O5 160.61(14) 7_566 . ?
O11 Gd1 O8 94.73(17) . 2_656 ?
O1 Gd1 O8 153.17(14) . 2_656 ?
O3 Gd1 O8 119.78(14) 7_566 2_656 ?
O5 Gd1 O8 75.20(13) . 2_656 ?
O11 Gd1 O10 155.80(14) . . ?
O1 Gd1 O10 93.72(14) . . ?
O3 Gd1 O10 75.05(13) 7_566 . ?
O5 Gd1 O10 119.21(13) . . ?
O8 Gd1 O10 91.15(16) 2_656 . ?
O11 Gd1 O9 151.08(13) . . ?
O1 Gd1 O9 76.44(14) . . ?
O3 Gd1 O9 122.98(12) 7_566 . ?
O5 Gd1 O9 67.14(11) . . ?
O8 Gd1 O9 85.75(14) 2_656 . ?
O10 Gd1 O9 52.74(12) . . ?
O11 Gd1 O7 78.12(15) . 2_656 ?
O1 Gd1 O7 154.99(14) . 2_656 ?
O3 Gd1 O7 69.21(14) 7_566 2_656 ?
O5 Gd1 O7 121.56(12) . 2_656 ?
O8 Gd1 O7 51.55(12) 2_656 2_656 ?
O10 Gd1 O7 87.38(14) . 2_656 ?
O9 Gd1 O7 122.44(13) . 2_656 ?
O11 Gd1 C21 176.02(17) . . ?
O1 Gd1 C21 84.58(15) . . ?
O3 Gd1 C21 98.95(14) 7_566 . ?
O5 Gd1 C21 93.43(14) . . ?
O8 Gd1 C21 88.37(16) 2_656 . ?
O10 Gd1 C21 26.14(13) . . ?
O9 Gd1 C21 26.61(13) . . ?
O7 Gd1 C21 105.79(15) 2_656 . ?
O11 Gd1 C20 83.72(17) . 2_656 ?
O1 Gd1 C20 174.48(14) . 2_656 ?
O3 Gd1 C20 95.18(15) 7_566 2_656 ?
O5 Gd1 C20 97.29(13) . 2_656 ?
O8 Gd1 C20 25.70(14) 2_656 2_656 ?
O10 Gd1 C20 91.75(15) . 2_656 ?
O9 Gd1 C20 106.48(14) . 2_656 ?
O7 Gd1 C20 26.08(13) 2_656 2_656 ?
C21 Gd1 C20 100.11(16) . 2_656 ?
O11 Gd1 Gd2 117.66(10) . 3_445 ?
O1 Gd1 Gd2 68.79(10) . 3_445 ?
O3 Gd1 Gd2 148.32(10) 7_566 3_445 ?
O5 Gd1 Gd2 34.82(8) . 3_445 ?
O8 Gd1 Gd2 85.27(9) 2_656 3_445 ?
O10 Gd1 Gd2 86.19(9) . 3_445 ?
O9 Gd1 Gd2 33.47(8) . 3_445 ?
O7 Gd1 Gd2 136.15(9) 2_656 3_445 ?
C21 Gd1 Gd2 60.06(10) . 3_445 ?
C20 Gd1 Gd2 110.94(11) 2_656 3_445 ?
O12 Gd2 O2 79.89(15) . 3 ?
O12 Gd2 O7 78.19(15) . 2_656 ?
O2 Gd2 O7 136.18(13) 3 2_656 ?
O12 Gd2 O4 121.85(14) . 7_566 ?
O2 Gd2 O4 78.32(15) 3 7_566 ?
O7 Gd2 O4 81.81(14) 2_656 7_566 ?
O12 Gd2 O1W 140.03(16) . . ?
O2 Gd2 O1W 139.71(15) 3 . ?
O7 Gd2 O1W 73.16(15) 2_656 . ?
O4 Gd2 O1W 81.10(16) 7_566 . ?
O12 Gd2 O9 141.92(14) . 3 ?
O2 Gd2 O9 72.37(13) 3 3 ?
O7 Gd2 O9 139.66(14) 2_656 3 ?
O4 Gd2 O9 77.72(12) 7_566 3 ?
O1W Gd2 O9 69.60(14) . 3 ?
O12 Gd2 O6 73.65(15) . 3 ?
O2 Gd2 O6 123.84(14) 3 3 ?
O7 Gd2 O6 85.07(13) 2_656 3 ?
O4 Gd2 O6 156.63(16) 7_566 3 ?
O1W Gd2 O6 76.62(16) . 3 ?
O9 Gd2 O6 100.68(13) 3 3 ?
O12 Gd2 O5 83.01(13) . 3 ?
O2 Gd2 O5 76.76(13) 3 3 ?
O7 Gd2 O5 136.41(12) 2_656 3 ?
O4 Gd2 O5 140.52(13) 7_566 3 ?
O1W Gd2 O5 99.01(14) . 3 ?
O9 Gd2 O5 65.80(11) 3 3 ?
O6 Gd2 O5 51.82(12) 3 3 ?
O12 Gd2 O3 73.51(12) . 7_566 ?
O2 Gd2 O3 73.23(12) 3 7_566 ?
O7 Gd2 O3 64.34(12) 2_656 7_566 ?
O4 Gd2 O3 48.68(12) 7_566 7_566 ?
O1W Gd2 O3 116.13(14) . 7_566 ?
O9 Gd2 O3 120.54(11) 3 7_566 ?
O6 Gd2 O3 138.78(12) 3 7_566 ?
O5 Gd2 O3 144.50(12) 3 7_566 ?
O12 Gd2 C11 74.99(14) . 3 ?
O2 Gd2 C11 100.13(15) 3 3 ?
O7 Gd2 C11 110.03(14) 2_656 3 ?
O4 Gd2 C11 161.92(13) 7_566 3 ?
O1W Gd2 C11 89.20(15) . 3 ?
O9 Gd2 C11 84.62(12) 3 3 ?
O6 Gd2 C11 25.49(14) 3 3 ?
O5 Gd2 C11 26.47(13) 3 3 ?
O3 Gd2 C11 148.48(12) 7_566 3 ?
O12 Gd2 C10 97.98(15) . 7_566 ?
O2 Gd2 C10 71.04(14) 3 7_566 ?
O7 Gd2 C10 75.04(13) 2_656 7_566 ?
O4 Gd2 C10 23.88(14) 7_566 7_566 ?
O1W Gd2 C10 100.83(16) . 7_566 ?
O9 Gd2 C10 97.12(13) 3 7_566 ?
O6 Gd2 C10 159.71(14) 3 7_566 ?
O5 Gd2 C10 147.02(13) 3 7_566 ?
O3 Gd2 C10 25.26(12) 7_566 7_566 ?
C11 Gd2 C10 169.81(16) 3 7_566 ?
O12 Gd2 Gd1 110.32(10) . 3 ?
O2 Gd2 Gd1 65.09(9) 3 3 ?
O7 Gd2 Gd1 158.72(9) 2_656 3 ?
O4 Gd2 Gd1 107.79(10) 7_566 3 ?
O1W Gd2 Gd1 89.29(11) . 3 ?
O9 Gd2 Gd1 33.71(8) 3 3 ?
O6 Gd2 Gd1 79.10(10) 3 3 ?
O5 Gd2 Gd1 33.21(8) 3 3 ?
O3 Gd2 Gd1 136.19(8) 7_566 3 ?
C11 Gd2 Gd1 56.56(10) 3 3 ?
C10 Gd2 Gd1 121.16(10) 7_566 3 ?
C1 O1 Gd1 133.6(4) . . ?
Gd2 O1W H1A 110(4) . . ?
Gd2 O1W H1B 133(4) . . ?
H1A O1W H1B 116(2) . . ?
C1 O2 Gd2 140.2(3) . 3_445 ?
C10 O3 Gd1 128.7(3) . 7_566 ?
C10 O3 Gd2 83.9(3) . 7_566 ?
Gd1 O3 Gd2 105.96(14) 7_566 7_566 ?
C10 O4 Gd2 104.1(3) . 7_566 ?
C11 O5 Gd1 136.9(3) . . ?
C11 O5 Gd2 93.1(3) . 3_445 ?
Gd1 O5 Gd2 111.97(12) . 3_445 ?
C11 O6 Gd2 94.5(3) . 3_445 ?
C20 O7 Gd2 149.7(3) . 2_656 ?
C20 O7 Gd1 91.6(3) . 2_656 ?
Gd2 O7 Gd1 114.96(16) 2_656 2_656 ?
C20 O8 Gd1 97.2(3) . 2_656 ?
C21 O9 Gd2 153.1(3) . 3_445 ?
C21 O9 Gd1 94.0(3) . . ?
Gd2 O9 Gd1 112.82(13) 3_445 . ?
C21 O10 Gd1 94.6(3) . . ?
C26 O11 Gd1 140.4(3) . . ?
C26 O12 Gd2 143.7(4) . . ?
O2 C1 O1 123.0(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 118.1(5) . . ?
C1 C2 C3 108.5(5) . . ?
C1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 115.1(5) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C3 113.7(6) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 115.5(6) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 114.7(6) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.6(6) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 114.1(5) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 115.3(5) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O4 C10 O3 121.2(5) . . ?
O4 C10 C9 120.2(5) . . ?
O3 C10 C9 118.5(5) . . ?
O4 C10 Gd2 52.0(2) . 7_566 ?
O3 C10 Gd2 70.9(3) . 7_566 ?
C9 C10 Gd2 161.4(4) . 7_566 ?
O6 C11 O5 120.0(4) . . ?
O6 C11 C12 122.0(5) . . ?
O5 C11 C12 118.0(5) . . ?
O6 C11 Gd2 60.0(3) . 3_445 ?
O5 C11 Gd2 60.4(2) . 3_445 ?
C12 C11 Gd2 173.0(4) . 3_445 ?
C11 C12 C13 116.5(5) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 C14 112.0(5) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 114.8(5) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 113.3(6) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 115.0(6) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 112.9(5) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 114.2(5) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 109.4(5) . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O8 C20 O7 118.6(5) . . ?
O8 C20 C19 120.2(5) . . ?
O7 C20 C19 121.1(5) . . ?
O8 C20 Gd1 57.1(3) . 2_656 ?
O7 C20 Gd1 62.4(3) . 2_656 ?
C19 C20 Gd1 167.7(3) . 2_656 ?
O10 C21 O9 118.6(5) . . ?
O10 C21 C22 121.9(5) . . ?
O9 C21 C22 119.4(5) . . ?
O10 C21 Gd1 59.2(3) . . ?
O9 C21 Gd1 59.4(3) . . ?
C22 C21 Gd1 177.9(5) . . ?
C23 C22 C21 114.9(5) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 113.3(6) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.7(6) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C25 C24 113.9(8) 7_556 . ?
C25 C25 H25A 108.8 7_556 . ?
C24 C25 H25A 108.8 . . ?
C25 C25 H25B 108.8 7_556 . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O12 C26 O11 125.1(5) . . ?
O12 C26 C27 122.2(10) . . ?
O11 C26 C27 112.5(9) . . ?
C26 C27 C28 114.9(10) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C29 C28 C27 113.2(14) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 112.0(10) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 115.6(9) . . ?
C31 C30 H30A 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 111.6(11) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 113.3(10) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.5(10) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 108.5 . . ?
H2C O2W H2D 117(2) . . ?

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
Gd2 O2 C1 O1 -38.7(8) 3_445 . . . ?
Gd2 O2 C1 C2 138.1(5) 3_445 . . . ?
Gd1 O1 C1 O2 40.6(7) . . . . ?
Gd1 O1 C1 C2 -136.2(4) . . . . ?
O2 C1 C2 C3 -92.0(6) . . . . ?
O1 C1 C2 C3 84.9(6) . . . . ?
C1 C2 C3 C4 174.6(6) . . . . ?
C2 C3 C4 C5 179.8(6) . . . . ?
C3 C4 C5 C6 175.2(7) . . . . ?
C4 C5 C6 C7 178.0(7) . . . . ?
C5 C6 C7 C8 177.1(7) . . . . ?
C6 C7 C8 C9 177.8(6) . . . . ?
C7 C8 C9 C10 176.8(6) . . . . ?
Gd2 O4 C10 O3 16.7(6) 7_566 . . . ?
Gd2 O4 C10 C9 -159.5(5) 7_566 . . . ?
Gd1 O3 C10 O4 91.7(6) 7_566 . . . ?
Gd2 O3 C10 O4 -13.8(5) 7_566 . . . ?
Gd1 O3 C10 C9 -92.1(6) 7_566 . . . ?
Gd2 O3 C10 C9 162.4(5) 7_566 . . . ?
Gd1 O3 C10 Gd2 105.5(4) 7_566 . . 7_566 ?
C8 C9 C10 O4 -21.7(9) . . . . ?
C8 C9 C10 O3 162.0(5) . . . . ?
C8 C9 C10 Gd2 -81.6(14) . . . 7_566 ?
Gd2 O6 C11 O5 -8.3(5) 3_445 . . . ?
Gd2 O6 C11 C12 172.2(5) 3_445 . . . ?
Gd1 O5 C11 O6 -119.1(5) . . . . ?
Gd2 O5 C11 O6 8.3(5) 3_445 . . . ?
Gd1 O5 C11 C12 60.4(7) . . . . ?
Gd2 O5 C11 C12 -172.2(4) 3_445 . . . ?
Gd1 O5 C11 Gd2 -127.3(5) . . . 3_445 ?
O6 C11 C12 C13 -14.6(8) . . . . ?
O5 C11 C12 C13 165.9(5) . . . . ?
C11 C12 C13 C14 177.5(5) . . . . ?
C12 C13 C14 C15 178.6(6) . . . . ?
C13 C14 C15 C16 177.5(6) . . . . ?
C14 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 174.7(6) . . . . ?
C16 C17 C18 C19 -179.2(6) . . . . ?
C17 C18 C19 C20 176.7(5) . . . . ?
Gd1 O8 C20 O7 -10.7(5) 2_656 . . . ?
Gd1 O8 C20 C19 165.9(4) 2_656 . . . ?
Gd2 O7 C20 O8 162.0(5) 2_656 . . . ?
Gd1 O7 C20 O8 10.1(5) 2_656 . . . ?
Gd2 O7 C20 C19 -14.5(10) 2_656 . . . ?
Gd1 O7 C20 C19 -166.4(4) 2_656 . . . ?
Gd2 O7 C20 Gd1 151.9(8) 2_656 . . 2_656 ?
C18 C19 C20 O8 -79.3(7) . . . . ?
C18 C19 C20 O7 97.2(6) . . . . ?
C18 C19 C20 Gd1 -6(2) . . . 2_656 ?
Gd1 O10 C21 O9 -0.3(6) . . . . ?
Gd1 O10 C21 C22 177.9(6) . . . . ?
Gd2 O9 C21 O10 174.8(5) 3_445 . . . ?
Gd1 O9 C21 O10 0.3(6) . . . . ?
Gd2 O9 C21 C22 -3.5(12) 3_445 . . . ?
Gd1 O9 C21 C22 -177.9(5) . . . . ?
Gd2 O9 C21 Gd1 174.5(9) 3_445 . . . ?
O10 C21 C22 C23 -28.6(10) . . . . ?
O9 C21 C22 C23 149.6(6) . . . . ?
C21 C22 C23 C24 -174.6(6) . . . . ?
C22 C23 C24 C25 178.2(6) . . . . ?
C23 C24 C25 C25 -179.0(7) . . . 7_556 ?
Gd2 O12 C26 O11 -7.2(11) . . . . ?
Gd2 O12 C26 C27 178.7(10) . . . . ?
Gd1 O11 C26 O12 -4.3(11) . . . . ?
Gd1 O11 C26 C27 170.2(10) . . . . ?
O12 C26 C27 C28 -46(2) . . . . ?
O11 C26 C27 C28 138.9(15) . . . . ?
C26 C27 C28 C29 -93(2) . . . . ?
C27 C28 C29 C30 -167.1(13) . . . . ?
C28 C29 C30 C31 175.8(14) . . . . ?
C29 C30 C31 C32 -172.4(18) . . . . ?
C30 C31 C32 C33 178.6(14) . . . . ?
C31 C32 C33 C34 -176.2(17) . . . . ?

_refine_diff_density_max         1.252
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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 2412034'
loop_
_audit_author_name
_audit_author_address
'Yinghao Jia'
;Chongqing Normal University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H28 Dy O8'
_chemical_formula_sum            'C15 H28 Dy O8'
_chemical_formula_weight         498.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.2582(8)
_cell_length_b                   13.8015(7)
_cell_length_c                   8.9584(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.0566(18)
_cell_angle_gamma                90
_cell_volume                     1941.14(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9493
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   0.736
_exptl_transmission_factor_max   0.911
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    3.884
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            37330
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.779
_diffrn_reflns_theta_max         27.508
_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             4454
_reflns_number_gt                3551
_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)+(0.0120P)²+1.7870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4454
_refine_ls_number_parameters     266
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.044
_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
Dy1 Dy 0.08902(2) 0.39114(2) 0.04437(2) 0.02189(8) Uani 1 1 d . . . . .
O1 O 0.2377(2) 0.3977(3) 0.1770(4) 0.0479(10) Uani 1 1 d . . . . .
O2 O 0.15185(19) 0.3633(2) 0.3199(4) 0.0303(7) Uani 1 1 d . . . . .
O3 O 0.95811(18) 0.4642(2) 0.8615(3) 0.0279(6) Uani 1 1 d . . . . .
O4 O 0.9919(2) 0.3179(2) 0.8129(4) 0.0383(8) Uani 1 1 d . . . . .
O5 O 0.1479(2) 0.5229(2) -0.0752(4) 0.0376(8) Uani 1 1 d . . . . .
O6 O 0.1677(2) 0.3781(2) -0.1574(4) 0.0390(8) Uani 1 1 d . . . . .
O1W O 0.1185(3) 0.2256(2) 0.0645(4) 0.0410(8) Uani 1 1 d D . . . .
H1A H 0.137(3) 0.199(3) 0.149(3) 0.062 Uiso 1 1 d D U . . .
H1B H 0.128(4) 0.197(3) -0.009(3) 0.062 Uiso 1 1 d D U . . .
O2W O -0.0262(2) 0.3393(2) 0.1347(5) 0.0403(8) Uani 1 1 d D . . . .
H2C H -0.070(2) 0.371(3) 0.126(7) 0.060 Uiso 1 1 d D U . . .
H2D H -0.020(3) 0.292(3) 0.193(6) 0.060 Uiso 1 1 d D U . . .
C1 C 0.2271(3) 0.3685(3) 0.3022(5) 0.0305(10) Uani 1 1 d . . . . .
C2 C 0.3011(3) 0.3372(4) 0.4308(6) 0.0412(12) Uani 1 1 d . . . . .
H2A H 0.292724 0.270122 0.455715 0.049 Uiso 1 1 calc R U . . .
H2B H 0.301839 0.375745 0.521636 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3863(3) 0.3462(5) 0.3956(7) 0.0526(15) Uani 1 1 d . . . . .
H3A H 0.391158 0.410924 0.356544 0.063 Uiso 1 1 calc R U . . .
H3B H 0.388260 0.300823 0.313869 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4628(3) 0.3277(5) 0.5319(6) 0.0499(13) Uani 1 1 d . . . . .
H4A H 0.461406 0.373008 0.613999 0.060 Uiso 1 1 calc R U . . .
H4B H 0.458776 0.262810 0.570779 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5461(3) 0.3380(6) 0.4911(7) 0.0637(18) Uani 1 1 d . . . . .
H5A H 0.547268 0.400971 0.443546 0.076 Uiso 1 1 calc R U . . .
H5B H 0.548538 0.289379 0.414204 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6253(3) 0.3284(5) 0.6238(7) 0.0510(14) Uani 1 1 d . . . . .
H6A H 0.621524 0.373168 0.705213 0.061 Uiso 1 1 calc R U . . .
H6B H 0.628004 0.263268 0.665438 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7062(3) 0.3488(5) 0.5753(7) 0.0576(16) Uani 1 1 d . . . . .
H7A H 0.700966 0.411807 0.525771 0.069 Uiso 1 1 calc R U . . .
H7B H 0.711543 0.300926 0.499123 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7871(3) 0.3476(4) 0.7068(6) 0.0458(13) Uani 1 1 d . . . . .
H8A H 0.780150 0.389809 0.789172 0.055 Uiso 1 1 calc R U . . .
H8B H 0.797386 0.282415 0.748019 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8631(3) 0.3811(4) 0.6510(6) 0.0368(11) Uani 1 1 d . . . . .
H9A H 0.872614 0.335837 0.574317 0.044 Uiso 1 1 calc R U . . .
H9B H 0.850731 0.443964 0.602077 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9418(3) 0.3880(3) 0.7805(5) 0.0257(9) Uani 1 1 d . . . . .
C11 C 0.1814(3) 0.4681(3) -0.1544(5) 0.0316(10) Uani 1 1 d D . . . .
C12 C 0.2425(11) 0.516(2) -0.236(3) 0.058(8) Uani 0.5 1 d D U P A -1
H12A H 0.243850 0.584886 -0.215845 0.070 Uiso 0.5 1 calc R U P A -1
H12B H 0.221143 0.506215 -0.346210 0.070 Uiso 0.5 1 calc R U P A -1
C13 C 0.3348(6) 0.4752(9) -0.1826(12) 0.040(2) Uani 0.5 1 d D U P A -1
H13A H 0.333540 0.404933 -0.179264 0.048 Uiso 0.5 1 calc R U P A -1
H13B H 0.367083 0.494623 -0.254593 0.048 Uiso 0.5 1 calc R U P A -1
C14 C 0.3762(8) 0.5155(12) -0.0220(14) 0.056(3) Uani 0.5 1 d D U P A -1
H14A H 0.340089 0.501115 0.046084 0.067 Uiso 0.5 1 calc R U P A -1
H14B H 0.380425 0.585416 -0.028506 0.067 Uiso 0.5 1 calc R U P A -1
C15 C 0.4671(14) 0.473(2) 0.049(4) 0.073(6) Uani 0.5 1 d D U P A -1
H15E H 0.485666 0.489797 0.157906 0.087 Uiso 0.5 1 calc R U P A -1
H15F H 0.464493 0.402403 0.042242 0.087 Uiso 0.5 1 calc R U P A -1
C16 C 0.5290(13) 0.508(2) -0.030(4) 0.077(7) Uani 0.5 1 d D U P A -1
H16A H 0.502170 0.561908 -0.094752 0.092 Uiso 0.5 1 calc R U P A -1
H16B H 0.537218 0.457289 -0.098974 0.092 Uiso 0.5 1 calc R U P A -1
C17 C 0.6199(9) 0.5438(14) 0.061(2) 0.083(5) Uani 0.5 1 d D U P A -1
H17A H 0.647551 0.574649 -0.010071 0.100 Uiso 0.5 1 calc R U P A -1
H17B H 0.614278 0.591551 0.137314 0.100 Uiso 0.5 1 calc R U P A -1
C18 C 0.6745(8) 0.4609(13) 0.1416(19) 0.077(4) Uani 0.5 1 d D U P A -1
H18A H 0.685332 0.417245 0.063926 0.093 Uiso 0.5 1 calc R U P A -1
H18B H 0.643105 0.425067 0.201922 0.093 Uiso 0.5 1 calc R U P A -1
C19 C 0.7614(10) 0.4931(17) 0.250(3) 0.035(6) Uani 0.5 1 d D U P A -1
H19A H 0.789057 0.439781 0.312096 0.042 Uiso 0.5 1 d R U P A -1
H19B H 0.751048 0.542701 0.318086 0.042 Uiso 0.5 1 d R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1W 2.332(3) . ?
Dy1 O2W 2.338(3) . ?
Dy1 O3 2.371(3) 3_666 ?
Dy1 O1 2.403(3) . ?
Dy1 O5 2.430(3) . ?
Dy1 O2 2.444(3) . ?
Dy1 O4 2.473(3) 1_454 ?
Dy1 O6 2.477(3) . ?
Dy1 O3 2.534(3) 1_454 ?
Dy1 C1 2.789(5) . ?
Dy1 C11 2.818(4) . ?
Dy1 C10 2.895(4) 1_454 ?
O1 C1 1.246(6) . ?
O2 C1 1.276(5) . ?
O3 C10 1.266(5) . ?
O4 C10 1.248(5) . ?
O5 C11 1.255(5) . ?
O6 C11 1.261(5) . ?
O1W H1A 0.823(10) . ?
O1W H1B 0.819(10) . ?
O2W H2C 0.820(10) . ?
O2W H2D 0.819(10) . ?
C1 C2 1.497(6) . ?
C2 C3 1.504(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.521(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.498(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.514(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.514(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.522(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.519(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.490(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.524(16) . ?
C12 C13 1.555(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.527(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.567(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.460(13) . ?
C15 H15E 0.9700 . ?
C15 H15F 0.9700 . ?
C16 C17 1.569(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.512(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.557(17) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9599 . ?

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
O1W Dy1 O2W 80.80(12) . . ?
O1W Dy1 O3 151.24(11) . 3_666 ?
O2W Dy1 O3 76.86(11) . 3_666 ?
O1W Dy1 O1 80.71(14) . . ?
O2W Dy1 O1 129.37(12) . . ?
O3 Dy1 O1 99.75(12) 3_666 . ?
O1W Dy1 O5 132.15(11) . . ?
O2W Dy1 O5 145.55(11) . . ?
O3 Dy1 O5 74.16(10) 3_666 . ?
O1 Dy1 O5 74.27(11) . . ?
O1W Dy1 O2 75.19(12) . . ?
O2W Dy1 O2 76.37(12) . . ?
O3 Dy1 O2 82.08(10) 3_666 . ?
O1 Dy1 O2 53.40(11) . . ?
O5 Dy1 O2 116.99(11) . . ?
O1W Dy1 O4 74.81(12) . 1_454 ?
O2W Dy1 O4 76.73(13) . 1_454 ?
O3 Dy1 O4 116.57(10) 3_666 1_454 ?
O1 Dy1 O4 140.49(12) . 1_454 ?
O5 Dy1 O4 100.09(12) . 1_454 ?
O2 Dy1 O4 142.28(11) . 1_454 ?
O1W Dy1 O6 81.40(11) . . ?
O2W Dy1 O6 147.41(13) . . ?
O3 Dy1 O6 126.63(10) 3_666 . ?
O1 Dy1 O6 73.70(12) . . ?
O5 Dy1 O6 52.82(10) . . ?
O2 Dy1 O6 124.46(11) . . ?
O4 Dy1 O6 72.36(11) 1_454 . ?
O1W Dy1 O3 124.13(12) . 1_454 ?
O2W Dy1 O3 74.43(11) . 1_454 ?
O3 Dy1 O3 66.41(11) 3_666 1_454 ?
O1 Dy1 O3 150.83(11) . 1_454 ?
O5 Dy1 O3 77.17(10) . 1_454 ?
O2 Dy1 O3 140.90(9) . 1_454 ?
O4 Dy1 O3 51.25(10) 1_454 1_454 ?
O6 Dy1 O3 93.64(11) . 1_454 ?
O1W Dy1 C1 73.81(13) . . ?
O2W Dy1 C1 102.93(13) . . ?
O3 Dy1 C1 93.72(12) 3_666 . ?
O1 Dy1 C1 26.45(12) . . ?
O5 Dy1 C1 97.16(12) . . ?
O2 Dy1 C1 27.21(11) . . ?
O4 Dy1 C1 148.22(12) 1_454 . ?
O6 Dy1 C1 97.99(13) . . ?
O3 Dy1 C1 160.11(11) 1_454 . ?
O1W Dy1 C11 106.59(13) . . ?
O2W Dy1 C11 160.15(13) . . ?
O3 Dy1 C11 100.48(12) 3_666 . ?
O1 Dy1 C11 70.45(12) . . ?
O5 Dy1 C11 26.35(12) . . ?
O2 Dy1 C11 123.09(11) . . ?
O4 Dy1 C11 87.31(13) 1_454 . ?
O6 Dy1 C11 26.56(12) . . ?
O3 Dy1 C11 86.41(11) 1_454 . ?
C1 Dy1 C11 96.85(13) . . ?
O1W Dy1 C10 99.08(13) . 1_454 ?
O2W Dy1 C10 73.22(13) . 1_454 ?
O3 Dy1 C10 91.61(11) 3_666 1_454 ?
O1 Dy1 C10 156.45(12) . 1_454 ?
O5 Dy1 C10 89.32(12) . 1_454 ?
O2 Dy1 C10 149.58(11) . 1_454 ?
O4 Dy1 C10 25.36(10) 1_454 1_454 ?
O6 Dy1 C10 82.95(12) . 1_454 ?
O3 Dy1 C10 25.91(10) 1_454 1_454 ?
C1 Dy1 C10 172.54(12) . 1_454 ?
C11 Dy1 C10 87.30(12) . 1_454 ?
C1 O1 Dy1 94.3(3) . . ?
C1 O2 Dy1 91.6(3) . . ?
C10 O3 Dy1 149.8(3) . 3_666 ?
C10 O3 Dy1 93.2(2) . 1_656 ?
Dy1 O3 Dy1 113.58(11) 3_666 1_656 ?
C10 O4 Dy1 96.6(3) . 1_656 ?
C11 O5 Dy1 94.4(3) . . ?
C11 O6 Dy1 92.0(3) . . ?
Dy1 O1W H1A 121(3) . . ?
Dy1 O1W H1B 120(3) . . ?
H1A O1W H1B 115(2) . . ?
Dy1 O2W H2C 124(3) . . ?
Dy1 O2W H2D 119(3) . . ?
H2C O2W H2D 116(2) . . ?
O1 C1 O2 119.5(4) . . ?
O1 C1 C2 120.9(4) . . ?
O2 C1 C2 119.6(4) . . ?
O1 C1 Dy1 59.2(2) . . ?
O2 C1 Dy1 61.2(2) . . ?
C2 C1 Dy1 169.3(3) . . ?
C1 C2 C3 114.5(4) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 C4 115.1(5) . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C3 113.0(5) . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 116.0(5) . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C5 112.5(5) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 114.6(5) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 110.8(5) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 111.8(4) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O4 C10 O3 118.9(4) . . ?
O4 C10 C9 120.5(4) . . ?
O3 C10 C9 120.6(4) . . ?
O4 C10 Dy1 58.1(2) . 1_656 ?
O3 C10 Dy1 60.9(2) . 1_656 ?
C9 C10 Dy1 175.7(3) . 1_656 ?
O5 C11 O6 120.4(4) . . ?
O5 C11 C12 116.2(13) . . ?
O6 C11 C12 123.2(13) . . ?
O5 C11 Dy1 59.3(2) . . ?
O6 C11 Dy1 61.5(2) . . ?
C12 C11 Dy1 169.8(12) . . ?
C11 C12 C13 113.3(14) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 108.1(16) . . ?
C14 C13 H13A 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 C15 112.6(17) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 111.7(14) . . ?
C16 C15 H15E 109.3 . . ?
C14 C15 H15E 109.3 . . ?
C16 C15 H15F 109.3 . . ?
C14 C15 H15F 109.3 . . ?
H15E C15 H15F 107.9 . . ?
C15 C16 C17 121.8(16) . . ?
C15 C16 H16A 106.9 . . ?
C17 C16 H16A 106.9 . . ?
C15 C16 H16B 106.9 . . ?
C17 C16 H16B 106.9 . . ?
H16A C16 H16B 106.7 . . ?
C18 C17 C16 111.7(17) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 114.0(15) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 108.2 . . ?

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
Dy1 O1 C1 O2 -11.0(5) . . . . ?
Dy1 O1 C1 C2 167.6(4) . . . . ?
Dy1 O2 C1 O1 10.7(5) . . . . ?
Dy1 O2 C1 C2 -167.8(4) . . . . ?
O1 C1 C2 C3 1.1(7) . . . . ?
O2 C1 C2 C3 179.7(5) . . . . ?
Dy1 C1 C2 C3 88.8(18) . . . . ?
C1 C2 C3 C4 172.1(5) . . . . ?
C2 C3 C4 C5 -179.7(6) . . . . ?
C3 C4 C5 C6 175.4(6) . . . . ?
C4 C5 C6 C7 -174.8(6) . . . . ?
C5 C6 C7 C8 175.6(6) . . . . ?
C6 C7 C8 C9 -172.9(5) . . . . ?
C7 C8 C9 C10 175.5(5) . . . . ?
Dy1 O4 C10 O3 3.2(4) 1_656 . . . ?
Dy1 O4 C10 C9 -175.3(4) 1_656 . . . ?
Dy1 O3 C10 O4 -156.4(4) 3_666 . . . ?
Dy1 O3 C10 O4 -3.1(4) 1_656 . . . ?
Dy1 O3 C10 C9 22.1(8) 3_666 . . . ?
Dy1 O3 C10 C9 175.4(4) 1_656 . . . ?
Dy1 O3 C10 Dy1 -153.3(6) 3_666 . . 1_656 ?
C8 C9 C10 O4 92.6(5) . . . . ?
C8 C9 C10 O3 -85.9(5) . . . . ?
Dy1 O5 C11 O6 6.6(5) . . . . ?
Dy1 O5 C11 C12 -169.6(10) . . . . ?
Dy1 O6 C11 O5 -6.4(5) . . . . ?
Dy1 O6 C11 C12 169.4(12) . . . . ?
O5 C11 C12 C13 118.7(19) . . . . ?
O6 C11 C12 C13 -57(3) . . . . ?
Dy1 C11 C12 C13 57(8) . . . . ?
C11 C12 C13 C14 -75(2) . . . . ?
C12 C13 C14 C15 175.2(16) . . . . ?
C13 C14 C15 C16 70.5(19) . . . . ?
C14 C15 C16 C17 135(3) . . . . ?
C15 C16 C17 C18 68(2) . . . . ?
C16 C17 C18 C19 -172.9(18) . . . . ?

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
O1W H1A O6 0.823(10) 1.987(14) 2.803(5) 171(6) 4_566 yes
O1W H1B O2 0.819(10) 1.869(11) 2.687(4) 177(6) 4_565 yes
O2W H2C O5 0.820(10) 1.916(18) 2.696(4) 159(5) 3_565 yes
O2W H2D O4 0.819(10) 1.845(11) 2.664(4) 177(7) 4_465 yes

_refine_diff_density_max         1.198
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2379478'
loop_
_audit_author_name
_audit_author_address
'Yinghao Jia'
;Chongqing Normal University
China
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-05-30 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         '(C30 H50 O13 Tb2), 0.5(H2 O)'
_chemical_formula_sum            'C30 H51 O13.5 Tb2'
_chemical_formula_weight         945.57
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.1736(7)
_cell_length_b                   8.0917(4)
_cell_length_c                   60.102(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.3080(10)
_cell_angle_gamma                90
_cell_volume                     6851.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             3752
_exptl_transmission_factor_min   0.677
_exptl_transmission_factor_max   0.811
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.159
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4010
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            39999
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         27.475
_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             7861
_reflns_number_gt                7637
_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)+(0.0900P)²+55.2186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7861
_refine_ls_number_parameters     464
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.007
_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 0.33328(2) 0.68940(3) 0.62527(2) 0.02216(11) Uani 1 1 d . . . . .
Tb2 Tb 0.60327(2) 0.89640(3) 0.62762(2) 0.02410(11) Uani 1 1 d . . . . .
O1 O 0.1951(3) 0.8207(6) 0.61001(8) 0.0356(10) Uani 1 1 d . . . . .
O1W O 0.7024(4) 0.6572(6) 0.62440(10) 0.0425(11) Uani 1 1 d D . . . .
H1A H 0.755(3) 0.693(9) 0.6223(18) 0.064 Uiso 1 1 d D U . . .
H1B H 0.698(5) 0.5568(19) 0.6254(17) 0.064 Uiso 1 1 d D U . . .
O2 O 0.0710(3) 0.6543(6) 0.61034(8) 0.0365(10) Uani 1 1 d . . . . .
O3 O 0.0847(4) 0.6223(6) 0.39535(8) 0.0404(11) Uani 1 1 d . . . . .
O4 O -0.0471(3) 0.6830(7) 0.40984(8) 0.0419(12) Uani 1 1 d . . . . .
O5 O 0.2213(3) 0.5835(6) 0.64860(7) 0.0295(9) Uani 1 1 d . . . . .
O6 O 0.1838(4) 0.3610(6) 0.66618(8) 0.0424(11) Uani 1 1 d . . . . .
O7 O 0.4884(3) 0.6637(6) 0.86410(8) 0.0357(10) Uani 1 1 d . . . . .
O8 O 0.5818(3) 0.4748(6) 0.85276(8) 0.0369(10) Uani 1 1 d . . . . .
O9 O 0.2371(3) 0.4656(6) 0.60779(7) 0.0309(9) Uani 1 1 d . . . . .
O10 O 0.3569(3) 0.5431(7) 0.59093(8) 0.0404(11) Uani 1 1 d . . . . .
O11 O 0.3614(4) 0.8855(7) 0.65184(9) 0.0471(14) Uani 1 1 d . . . . .
O12 O 0.5018(3) 1.0095(6) 0.65149(8) 0.0379(10) Uani 1 1 d . . . . .
C1 C 0.1142(4) 0.7717(7) 0.60190(10) 0.0251(10) Uani 1 1 d . . . . .
C2 C 0.0696(5) 0.8487(9) 0.58059(10) 0.0342(13) Uani 1 1 d . . . . .
H2A H 0.0856 0.9652 0.5803 0.041 Uiso 1 1 calc R U . . .
H2B H 0.0011 0.8386 0.5796 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1066(5) 0.7603(11) 0.56092(11) 0.0445(17) Uani 1 1 d . . . . .
H3A H 0.1747 0.7775 0.5618 0.053 Uiso 1 1 calc R U . . .
H3B H 0.0959 0.6426 0.5625 0.053 Uiso 1 1 calc R U . . .
C4 C 0.0626(6) 0.8141(11) 0.53799(12) 0.0502(19) Uani 1 1 d . . . . .
H4A H -0.0054 0.7961 0.5370 0.060 Uiso 1 1 calc R U . . .
H4B H 0.0730 0.9318 0.5363 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1015(6) 0.7242(14) 0.51895(11) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.0963 0.6063 0.5214 0.067 Uiso 1 1 calc R U . . .
H5B H 0.1685 0.7501 0.5193 0.067 Uiso 1 1 calc R U . . .
C6 C 0.0536(6) 0.7638(12) 0.49577(12) 0.0514(19) Uani 1 1 d . . . . .
H6A H 0.0567 0.8822 0.4934 0.062 Uiso 1 1 calc R U . . .
H6B H -0.0129 0.7337 0.4951 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0965(6) 0.6768(13) 0.47684(12) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.1619 0.7123 0.4769 0.063 Uiso 1 1 calc R U . . .
H7B H 0.0969 0.5588 0.4797 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0450(5) 0.7083(10) 0.45389(11) 0.0429(16) Uani 1 1 d . . . . .
H8A H 0.0423 0.8265 0.4512 0.051 Uiso 1 1 calc R U . . .
H8B H -0.0198 0.6686 0.4536 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0911(5) 0.6259(10) 0.43523(11) 0.0403(15) Uani 1 1 d . . . . .
H9A H 0.1548 0.6694 0.4352 0.048 Uiso 1 1 calc R U . . .
H9B H 0.0965 0.5085 0.4384 0.048 Uiso 1 1 calc R U . . .
C10 C 0.0391(5) 0.6484(8) 0.41226(9) 0.0304(12) Uani 1 1 d . . . . .
C11 C 0.2240(4) 0.4970(7) 0.66643(9) 0.0243(10) Uani 1 1 d . . . . .
C12 C 0.2779(5) 0.5649(10) 0.68735(10) 0.0374(14) Uani 1 1 d . . . . .
H12A H 0.2622 0.6810 0.6885 0.045 Uiso 1 1 calc R U . . .
H12B H 0.3452 0.5580 0.6858 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2606(5) 0.4816(10) 0.70899(10) 0.0375(14) Uani 1 1 d . . . . .
H13A H 0.2741 0.3645 0.7080 0.045 Uiso 1 1 calc R U . . .
H13B H 0.1942 0.4936 0.7113 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3224(5) 0.5552(11) 0.72904(10) 0.0428(16) Uani 1 1 d . . . . .
H14A H 0.3885 0.5405 0.7267 0.051 Uiso 1 1 calc R U . . .
H14B H 0.3103 0.6730 0.7295 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3066(5) 0.4807(11) 0.75153(11) 0.0459(17) Uani 1 1 d . . . . .
H15A H 0.2413 0.4998 0.7543 0.055 Uiso 1 1 calc R U . . .
H15B H 0.3163 0.3622 0.7510 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3721(5) 0.5520(11) 0.77078(11) 0.0447(17) Uani 1 1 d . . . . .
H16A H 0.4372 0.5325 0.7679 0.054 Uiso 1 1 calc R U . . .
H16B H 0.3627 0.6707 0.7711 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3583(5) 0.4824(11) 0.79350(10) 0.0419(16) Uani 1 1 d . . . . .
H17A H 0.3620 0.3628 0.7929 0.050 Uiso 1 1 calc R U . . .
H17B H 0.2954 0.5115 0.7971 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4317(5) 0.5455(10) 0.81197(11) 0.0404(15) Uani 1 1 d . . . . .
H18A H 0.4276 0.6651 0.8125 0.048 Uiso 1 1 calc R U . . .
H18B H 0.4945 0.5175 0.8081 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4209(4) 0.4767(9) 0.83527(10) 0.0342(13) Uani 1 1 d . . . . .
H19A H 0.3603 0.5107 0.8398 0.041 Uiso 1 1 calc R U . . .
H19B H 0.4224 0.3569 0.8349 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5006(4) 0.5399(8) 0.85191(10) 0.0288(11) Uani 1 1 d . . . . .
C21 C 0.2874(4) 0.4509(9) 0.59146(10) 0.0314(12) Uani 1 1 d . . . . .
C22 C 0.2584(6) 0.3263(11) 0.57335(12) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.1903 0.3099 0.5724 0.061 Uiso 1 1 calc R U . . .
H22B H 0.2887 0.2215 0.5775 0.061 Uiso 1 1 calc R U . . .
C23 C 0.2841(5) 0.3765(10) 0.55057(11) 0.0426(16) Uani 1 1 d . . . . .
H23A H 0.3527 0.3823 0.5510 0.051 Uiso 1 1 calc R U . . .
H23B H 0.2589 0.4860 0.5470 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2461(6) 0.2576(11) 0.53233(12) 0.0481(18) Uani 1 1 d . . . . .
H24A H 0.2727 0.1488 0.5357 0.058 Uiso 1 1 calc R U . . .
H24B H 0.1778 0.2495 0.5322 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2690(6) 0.3089(11) 0.50931(11) 0.0487(19) Uani 1 1 d . . . . .
H25A H 0.3374 0.3166 0.5095 0.058 Uiso 1 1 calc R U . . .
H25B H 0.2428 0.4180 0.5060 0.058 Uiso 1 1 calc R U . . .
C26 C 0.4226(4) 0.9926(8) 0.65877(9) 0.0303(12) Uani 1 1 d D . . . .
C27 C 0.3883(12) 1.107(3) 0.6761(3) 0.030(5) Uani 0.5 1 d D . P A -1
H27A H 0.3340 1.0564 0.6819 0.036 Uiso 0.5 1 calc R U P A -1
H27B H 0.3664 1.2089 0.6686 0.036 Uiso 0.5 1 calc R U P A -1
C28 C 0.4606(9) 1.1513(18) 0.69575(18) 0.037(3) Uani 0.5 1 d D . P A -1
H28A H 0.5237 1.1478 0.6910 0.045 Uiso 0.5 1 calc R U P A -1
H28B H 0.4490 1.2633 0.7005 0.045 Uiso 0.5 1 calc R U P A -1
C29 C 0.4565(15) 1.035(2) 0.7154(2) 0.047(4) Uani 0.5 1 d D . P A -1
H29A H 0.3908 1.0173 0.7179 0.056 Uiso 0.5 1 calc R U P A -1
H29B H 0.4831 0.9286 0.7119 0.056 Uiso 0.5 1 calc R U P A -1
C30 C 0.5111(12) 1.104(2) 0.7365(2) 0.048(4) Uani 0.5 1 d D . P A -1
H30A H 0.4881 1.2146 0.7388 0.057 Uiso 0.5 1 calc R U P A -1
H30B H 0.5774 1.1130 0.7340 0.057 Uiso 0.5 1 calc R U P A -1
C31 C 0.5053(14) 1.005(3) 0.7578(2) 0.054(4) Uani 0.5 1 d D . P A -1
H31A H 0.5348 0.8980 0.7563 0.065 Uiso 0.5 1 calc R U P A -1
H31B H 0.4391 0.9865 0.7598 0.065 Uiso 0.5 1 calc R U P A -1
C32 C 0.5540(13) 1.093(2) 0.7783(2) 0.042(4) Uani 0.5 1 d D . P A -1
H32A H 0.5264 1.2021 0.7792 0.051 Uiso 0.5 1 calc R U P A -1
H32B H 0.6207 1.1067 0.7765 0.051 Uiso 0.5 1 calc R U P A -1
C33 C 0.5451(13) 1.000(2) 0.8000(2) 0.052(4) Uani 0.5 1 d D . P A -1
H33A H 0.4786 0.9777 0.8012 0.062 Uiso 0.5 1 calc R U P A -1
H33B H 0.5776 0.8949 0.7996 0.062 Uiso 0.5 1 calc R U P A -1
C34 C 0.5864(18) 1.096(3) 0.8206(2) 0.037(5) Uani 0.5 1 d D . P A -1
H34A H 0.5567 1.2030 0.8216 0.044 Uiso 0.5 1 d R U P A -1
H34B H 0.6532 1.1123 0.8192 0.044 Uiso 0.5 1 d R U P A -1
O2W O 0.8742(8) 0.7064(14) 0.6169(3) 0.054(3) Uani 0.5 1 d D . P . .
H2C H 0.901(10) 0.618(10) 0.616(4) 0.081 Uiso 0.5 1 d D U P . .
H2D H 0.909(9) 0.786(13) 0.620(4) 0.081 Uiso 0.5 1 d D 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 O11 2.256(5) . ?
Tb1 O1 2.325(5) . ?
Tb1 O3 2.350(4) 7_566 ?
Tb1 O5 2.389(4) . ?
Tb1 O8 2.421(5) 2_656 ?
Tb1 O10 2.434(5) . ?
Tb1 O9 2.434(4) . ?
Tb1 O7 2.547(5) 2_656 ?
Tb1 C21 2.826(6) . ?
Tb1 C20 2.860(6) 2_656 ?
Tb2 O12 2.328(4) . ?
Tb2 O2 2.353(5) 3 ?
Tb2 O7 2.371(5) 2_656 ?
Tb2 O4 2.392(5) 7_566 ?
Tb2 O1W 2.412(5) . ?
Tb2 O9 2.415(4) 3 ?
Tb2 O6 2.485(5) 3 ?
Tb2 O5 2.493(4) 3 ?
Tb2 C11 2.856(5) 3 ?
Tb2 O3 2.866(6) 7_566 ?
Tb2 C10 2.980(6) 7_566 ?
O1 C1 1.260(7) . ?
O1W H1A 0.818(10) . ?
O1W H1B 0.818(10) . ?
O2 C1 1.266(8) . ?
O2 Tb2 2.353(5) 3_445 ?
O3 C10 1.281(8) . ?
O3 Tb1 2.351(4) 7_566 ?
O3 Tb2 2.866(6) 7_566 ?
O4 C10 1.246(9) . ?
O4 Tb2 2.392(5) 7_566 ?
O5 C11 1.277(7) . ?
O5 Tb2 2.493(4) 3_445 ?
O6 C11 1.239(8) . ?
O6 Tb2 2.485(5) 3_445 ?
O7 C20 1.264(8) . ?
O7 Tb2 2.371(5) 2_656 ?
O7 Tb1 2.547(4) 2_656 ?
O8 C20 1.262(7) . ?
O8 Tb1 2.420(5) 2_656 ?
O9 C21 1.280(7) . ?
O9 Tb2 2.415(4) 3_445 ?
O10 C21 1.238(8) . ?
O11 C26 1.265(8) . ?
O12 C26 1.256(7) . ?
C1 C2 1.500(8) . ?
C2 C3 1.523(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.513(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.511(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.515(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.520(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.510(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.514(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.503(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 Tb2 2.980(6) 7_566 ?
C11 C12 1.502(7) . ?
C11 Tb2 2.856(5) 3_445 ?
C12 C13 1.508(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.530(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.519(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.516(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.510(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.524(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.530(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.513(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 Tb1 2.860(6) 2_656 ?
C21 C22 1.507(8) . ?
C22 C23 1.511(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.513(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.513(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C25 1.523(14) 7_556 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.514(9) . ?
C27 C28 1.519(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.518(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.519(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.525(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.518(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9691 . ?
C34 H34B 0.9687 . ?
O2W H2C 0.819(10) . ?
O2W H2D 0.819(11) . ?

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
O11 Tb1 O1 91.91(19) . . ?
O11 Tb1 O3 81.86(18) . 7_566 ?
O1 Tb1 O3 86.57(19) . 7_566 ?
O11 Tb1 O5 85.04(16) . . ?
O1 Tb1 O5 79.07(16) . . ?
O3 Tb1 O5 160.20(17) 7_566 . ?
O11 Tb1 O8 94.6(2) . 2_656 ?
O1 Tb1 O8 152.80(16) . 2_656 ?
O3 Tb1 O8 120.49(17) 7_566 2_656 ?
O5 Tb1 O8 75.22(15) . 2_656 ?
O11 Tb1 O10 155.88(16) . . ?
O1 Tb1 O10 94.36(18) . . ?
O3 Tb1 O10 75.31(16) 7_566 . ?
O5 Tb1 O10 119.02(15) . . ?
O8 Tb1 O10 90.43(18) 2_656 . ?
O11 Tb1 O9 151.13(15) . . ?
O1 Tb1 O9 76.26(16) . . ?
O3 Tb1 O9 122.74(15) 7_566 . ?
O5 Tb1 O9 67.04(14) . . ?
O8 Tb1 O9 85.59(16) 2_656 . ?
O10 Tb1 O9 52.75(14) . . ?
O11 Tb1 O7 77.69(18) . 2_656 ?
O1 Tb1 O7 154.92(16) . 2_656 ?
O3 Tb1 O7 69.53(18) 7_566 2_656 ?
O5 Tb1 O7 121.89(14) . 2_656 ?
O8 Tb1 O7 51.98(15) 2_656 2_656 ?
O10 Tb1 O7 87.02(16) . 2_656 ?
O9 Tb1 O7 122.73(16) . 2_656 ?
O11 Tb1 C21 176.7(2) . . ?
O1 Tb1 C21 84.91(18) . . ?
O3 Tb1 C21 98.74(17) 7_566 . ?
O5 Tb1 C21 93.54(16) . . ?
O8 Tb1 C21 87.93(19) 2_656 . ?
O10 Tb1 C21 25.89(16) . . ?
O9 Tb1 C21 26.87(15) . . ?
O7 Tb1 C21 105.56(17) 2_656 . ?
O11 Tb1 C20 83.5(2) . 2_656 ?
O1 Tb1 C20 174.52(16) . 2_656 ?
O3 Tb1 C20 95.62(19) 7_566 2_656 ?
O5 Tb1 C20 97.57(16) . 2_656 ?
O8 Tb1 C20 25.98(16) 2_656 2_656 ?
O10 Tb1 C20 91.05(18) . 2_656 ?
O9 Tb1 C20 106.54(17) . 2_656 ?
O7 Tb1 C20 26.23(16) 2_656 2_656 ?
C21 Tb1 C20 99.68(18) . 2_656 ?
O12 Tb2 O2 79.63(18) . 3 ?
O12 Tb2 O7 78.07(18) . 2_656 ?
O2 Tb2 O7 135.45(16) 3 2_656 ?
O12 Tb2 O4 121.44(17) . 7_566 ?
O2 Tb2 O4 78.15(19) 3 7_566 ?
O7 Tb2 O4 81.43(17) 2_656 7_566 ?
O12 Tb2 O1W 140.33(19) . . ?
O2 Tb2 O1W 139.73(18) 3 . ?
O7 Tb2 O1W 73.54(18) 2_656 . ?
O4 Tb2 O1W 81.12(19) 7_566 . ?
O12 Tb2 O9 141.73(16) . 3 ?
O2 Tb2 O9 72.64(16) 3 3 ?
O7 Tb2 O9 140.00(17) 2_656 3 ?
O4 Tb2 O9 78.24(15) 7_566 3 ?
O1W Tb2 O9 69.54(17) . 3 ?
O12 Tb2 O6 73.87(19) . 3 ?
O2 Tb2 O6 124.11(18) 3 3 ?
O7 Tb2 O6 85.34(16) 2_656 3 ?
O4 Tb2 O6 156.6(2) 7_566 3 ?
O1W Tb2 O6 76.71(19) . 3 ?
O9 Tb2 O6 100.46(16) 3 3 ?
O12 Tb2 O5 82.83(15) . 3 ?
O2 Tb2 O5 76.81(16) 3 3 ?
O7 Tb2 O5 136.76(15) 2_656 3 ?
O4 Tb2 O5 140.76(15) 7_566 3 ?
O1W Tb2 O5 99.40(17) . 3 ?
O9 Tb2 O5 65.72(14) 3 3 ?
O6 Tb2 O5 52.00(15) 3 3 ?
O12 Tb2 C11 74.92(16) . 3 ?
O2 Tb2 C11 100.22(18) 3 3 ?
O7 Tb2 C11 110.36(16) 2_656 3 ?
O4 Tb2 C11 162.35(15) 7_566 3 ?
O1W Tb2 C11 89.55(18) . 3 ?
O9 Tb2 C11 84.49(14) 3 3 ?
O6 Tb2 C11 25.64(17) 3 3 ?
O5 Tb2 C11 26.52(15) 3 3 ?
O12 Tb2 O3 73.33(15) . 7_566 ?
O2 Tb2 O3 73.10(15) 3 7_566 ?
O7 Tb2 O3 63.75(14) 2_656 7_566 ?
O4 Tb2 O3 48.47(15) 7_566 7_566 ?
O1W Tb2 O3 115.96(16) . 7_566 ?
O9 Tb2 O3 120.92(14) 3 7_566 ?
O6 Tb2 O3 138.62(15) 3 7_566 ?
O5 Tb2 O3 144.30(15) 3 7_566 ?
C11 Tb2 O3 148.24(14) 3 7_566 ?
O12 Tb2 C10 97.71(18) . 7_566 ?
O2 Tb2 C10 70.82(17) 3 7_566 ?
O7 Tb2 C10 74.60(16) 2_656 7_566 ?
O4 Tb2 C10 23.73(18) 7_566 7_566 ?
O1W Tb2 C10 100.77(19) . 7_566 ?
O9 Tb2 C10 97.50(15) 3 7_566 ?
O6 Tb2 C10 159.55(16) 3 7_566 ?
O5 Tb2 C10 146.90(16) 3 7_566 ?
C11 Tb2 C10 169.56(18) 3 7_566 ?
O3 Tb2 C10 25.21(15) 7_566 7_566 ?
C1 O1 Tb1 134.4(4) . . ?
Tb2 O1W H1A 106(5) . . ?
Tb2 O1W H1B 138(5) . . ?
H1A O1W H1B 117(2) . . ?
C1 O2 Tb2 139.7(4) . 3_445 ?
C10 O3 Tb1 129.3(4) . 7_566 ?
C10 O3 Tb2 82.4(4) . 7_566 ?
Tb1 O3 Tb2 105.54(18) 7_566 7_566 ?
C10 O4 Tb2 105.7(4) . 7_566 ?
C11 O5 Tb1 136.7(4) . . ?
C11 O5 Tb2 92.8(3) . 3_445 ?
Tb1 O5 Tb2 111.90(16) . 3_445 ?
C11 O6 Tb2 94.2(4) . 3_445 ?
C20 O7 Tb2 149.8(4) . 2_656 ?
C20 O7 Tb1 90.8(4) . 2_656 ?
Tb2 O7 Tb1 115.70(19) 2_656 2_656 ?
C20 O8 Tb1 96.9(4) . 2_656 ?
C21 O9 Tb2 152.9(4) . 3_445 ?
C21 O9 Tb1 93.9(4) . . ?
Tb2 O9 Tb1 113.12(15) 3_445 . ?
C21 O10 Tb1 95.0(4) . . ?
C26 O11 Tb1 140.9(4) . . ?
C26 O12 Tb2 143.9(4) . . ?
O1 C1 O2 122.7(6) . . ?
O1 C1 C2 118.7(6) . . ?
O2 C1 C2 118.5(5) . . ?
C1 C2 C3 108.6(5) . . ?
C1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C2 115.4(6) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C3 113.7(7) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 115.5(7) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 C7 114.5(7) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C8 C7 C6 114.4(7) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 113.4(6) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 114.8(6) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
O4 C10 O3 121.2(6) . . ?
O4 C10 C9 120.7(6) . . ?
O3 C10 C9 118.0(6) . . ?
O4 C10 Tb2 50.6(3) . 7_566 ?
O3 C10 Tb2 72.4(4) . 7_566 ?
C9 C10 Tb2 160.8(4) . 7_566 ?
O6 C11 O5 120.3(5) . . ?
O6 C11 C12 121.7(5) . . ?
O5 C11 C12 117.9(5) . . ?
O6 C11 Tb2 60.2(3) . 3_445 ?
O5 C11 Tb2 60.7(3) . 3_445 ?
C12 C11 Tb2 172.8(4) . 3_445 ?
C11 C12 C13 116.3(6) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 111.8(6) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 114.8(6) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 113.0(6) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 114.8(7) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 C18 112.8(6) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 114.5(6) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 109.8(5) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O8 C20 O7 119.3(6) . . ?
O8 C20 C19 119.8(6) . . ?
O7 C20 C19 120.7(5) . . ?
O8 C20 Tb1 57.2(3) . 2_656 ?
O7 C20 Tb1 62.9(3) . 2_656 ?
C19 C20 Tb1 167.3(4) . 2_656 ?
O10 C21 O9 118.3(5) . . ?
O10 C21 C22 122.6(5) . . ?
O9 C21 C22 119.1(6) . . ?
O10 C21 Tb1 59.1(3) . . ?
O9 C21 Tb1 59.2(3) . . ?
C22 C21 Tb1 177.5(5) . . ?
C21 C22 C23 113.6(6) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 112.5(7) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 113.1(7) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C25 114.0(9) . 7_556 ?
C24 C25 H25A 108.8 . . ?
C25 C25 H25A 108.8 7_556 . ?
C24 C25 H25B 108.8 . . ?
C25 C25 H25B 108.8 7_556 . ?
H25A C25 H25B 107.7 . . ?
O12 C26 O11 124.6(5) . . ?
O12 C26 C27 122.6(11) . . ?
O11 C26 C27 112.7(10) . . ?
C26 C27 C28 116.0(11) . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C27 112.3(15) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 111.2(12) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 116.1(11) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 111.9(12) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 113.0(12) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 112.7(12) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 112.2 . . ?
C33 C34 H34B 107.2 . . ?
H34A C34 H34B 108.4 . . ?
H2C O2W H2D 116(2) . . ?

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
Tb1 O1 C1 O2 40.6(9) . . . . ?
Tb1 O1 C1 C2 -135.6(5) . . . . ?
Tb2 O2 C1 O1 -38.0(10) 3_445 . . . ?
Tb2 O2 C1 C2 138.3(5) 3_445 . . . ?
O1 C1 C2 C3 84.4(7) . . . . ?
O2 C1 C2 C3 -92.1(7) . . . . ?
C1 C2 C3 C4 175.3(7) . . . . ?
C2 C3 C4 C5 179.7(8) . . . . ?
C3 C4 C5 C6 175.0(8) . . . . ?
C4 C5 C6 C7 177.8(9) . . . . ?
C5 C6 C7 C8 176.5(8) . . . . ?
C6 C7 C8 C9 177.8(8) . . . . ?
C7 C8 C9 C10 177.3(7) . . . . ?
Tb2 O4 C10 O3 17.3(7) 7_566 . . . ?
Tb2 O4 C10 C9 -159.0(5) 7_566 . . . ?
Tb1 O3 C10 O4 90.0(7) 7_566 . . . ?
Tb2 O3 C10 O4 -13.9(6) 7_566 . . . ?
Tb1 O3 C10 C9 -93.7(7) 7_566 . . . ?
Tb2 O3 C10 C9 162.4(6) 7_566 . . . ?
Tb1 O3 C10 Tb2 103.9(5) 7_566 . . 7_566 ?
C8 C9 C10 O4 -22.0(10) . . . . ?
C8 C9 C10 O3 161.6(6) . . . . ?
C8 C9 C10 Tb2 -79.3(17) . . . 7_566 ?
Tb2 O6 C11 O5 -8.6(6) 3_445 . . . ?
Tb2 O6 C11 C12 172.0(5) 3_445 . . . ?
Tb1 O5 C11 O6 -118.1(6) . . . . ?
Tb2 O5 C11 O6 8.6(6) 3_445 . . . ?
Tb1 O5 C11 C12 61.4(8) . . . . ?
Tb2 O5 C11 C12 -172.0(5) 3_445 . . . ?
Tb1 O5 C11 Tb2 -126.6(5) . . . 3_445 ?
O6 C11 C12 C13 -14.8(10) . . . . ?
O5 C11 C12 C13 165.8(6) . . . . ?
C11 C12 C13 C14 177.3(6) . . . . ?
C12 C13 C14 C15 178.2(7) . . . . ?
C13 C14 C15 C16 177.6(7) . . . . ?
C14 C15 C16 C17 179.6(7) . . . . ?
C15 C16 C17 C18 174.5(7) . . . . ?
C16 C17 C18 C19 -179.5(7) . . . . ?
C17 C18 C19 C20 176.8(6) . . . . ?
Tb1 O8 C20 O7 -10.3(6) 2_656 . . . ?
Tb1 O8 C20 C19 165.5(5) 2_656 . . . ?
Tb2 O7 C20 O8 162.2(6) 2_656 . . . ?
Tb1 O7 C20 O8 9.7(6) 2_656 . . . ?
Tb2 O7 C20 C19 -13.6(12) 2_656 . . . ?
Tb1 O7 C20 C19 -166.1(5) 2_656 . . . ?
Tb2 O7 C20 Tb1 152.5(9) 2_656 . . 2_656 ?
C18 C19 C20 O8 -78.5(8) . . . . ?
C18 C19 C20 O7 97.3(7) . . . . ?
C18 C19 C20 Tb1 -6(2) . . . 2_656 ?
Tb1 O10 C21 O9 -0.4(7) . . . . ?
Tb1 O10 C21 C22 177.8(7) . . . . ?
Tb2 O9 C21 O10 176.5(6) 3_445 . . . ?
Tb1 O9 C21 O10 0.4(7) . . . . ?
Tb2 O9 C21 C22 -1.8(14) 3_445 . . . ?
Tb1 O9 C21 C22 -177.8(6) . . . . ?
Tb2 O9 C21 Tb1 176.1(10) 3_445 . . . ?
O10 C21 C22 C23 -29.3(12) . . . . ?
O9 C21 C22 C23 148.8(7) . . . . ?
C21 C22 C23 C24 -174.5(7) . . . . ?
C22 C23 C24 C25 178.4(7) . . . . ?
C23 C24 C25 C25 -179.7(9) . . . 7_556 ?
Tb2 O12 C26 O11 -5.7(12) . . . . ?
Tb2 O12 C26 C27 178.1(12) . . . . ?
Tb1 O11 C26 O12 -5.9(13) . . . . ?
Tb1 O11 C26 C27 170.6(12) . . . . ?
O12 C26 C27 C28 -44(3) . . . . ?
O11 C26 C27 C28 139.2(17) . . . . ?
C26 C27 C28 C29 -92(2) . . . . ?
C27 C28 C29 C30 -166.2(14) . . . . ?
C28 C29 C30 C31 175.0(16) . . . . ?
C29 C30 C31 C32 -174(2) . . . . ?
C30 C31 C32 C33 177.3(16) . . . . ?
C31 C32 C33 C34 -175.0(19) . . . . ?

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
O1W H1A O2W 0.818(10) 1.76(3) 2.557(13) 162(8) .
O1W H1B O1 0.818(10) 2.12(5) 2.856(7) 150(9) 3_545
C22 H22B O2W 0.97 2.54 3.089(16) 115.6 3_445
C22 H22A O4 0.97 2.39 3.265(9) 149.2 5_566
O2W H2C O2 0.819(10) 2.48(16) 2.890(11) 112(14) 1_655
O2W H2C O3 0.819(10) 2.07(7) 2.837(12) 156(17) 5_666
O2W H2C O12 0.819(10) 2.6(2) 3.051(13) 116(18) 3_545
O2W H2D O8 0.819(11) 2.22(16) 2.861(15) 135(20) 4_656

_refine_diff_density_max         1.751
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.133

