# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_name_full CrystEngComm
_journal_coden_Cambridge 1350
_publ_contact_author_name 'Zhu, Dunru'
_publ_contact_author_email zhudr@njut.edu.cn
_publ_section_title
;
Novel 3D Lanthanide-Organic Frameworks with an Unusual Infinite
Nanosized Belt [Ln3(m3-OH)2
(-CO2)6]+n (Ln = Eu, Gd, Dy):
Syntheses, Structures, Luminescence, and Magnetic Properties
;
loop_
_publ_author_name
'Xiao-Zhu Wang'
'Dunru Zhu'
'You Song'
'Yan Xu'
'Xuan Shen'
'Ting Gao'
data_wxz9
_database_code_depnum_ccdc_archive 'CCDC 791711'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C35 H35 Eu3 O22, O '
_chemical_formula_sum 'C35 H35 Eu3 O23'
_chemical_formula_weight 1279.51
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'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P2(1)/c '
_symmetry_space_group_name_Hall '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 10.099(2)
_cell_length_b 31.640(7)
_cell_length_c 12.450(3)
_cell_angle_alpha 90.00
_cell_angle_beta 95.854(2)
_cell_angle_gamma 90.00
_cell_volume 3957.6(15)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 36
_cell_measurement_theta_min 1.68
_cell_measurement_theta_max 27.68
_exptl_crystal_description Prism
_exptl_crystal_colour Colourless
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.147
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2472
_exptl_absorpt_coefficient_mu 4.788
_exptl_absorpt_correction_type empirical
_exptl_absorpt_correction_T_min 0.4189
_exptl_absorpt_correction_T_max 0.6460
_exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 29323
_diffrn_reflns_av_R_equivalents 0.0463
_diffrn_reflns_av_sigmaI/netI 0.0432
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -39
_diffrn_reflns_limit_k_max 38
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 1.29
_diffrn_reflns_theta_max 26.00
_reflns_number_total 7690
_reflns_number_gt 6581
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 7690
_refine_ls_number_parameters 562
_refine_ls_number_restraints 12
_refine_ls_R_factor_all 0.0376
_refine_ls_R_factor_gt 0.0289
_refine_ls_wR_factor_ref 0.0779
_refine_ls_wR_factor_gt 0.0674
_refine_ls_goodness_of_fit_ref 1.066
_refine_ls_restrained_S_all 1.070
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.98835(2) 0.233348(7) 0.16330(2) 0.01312(7) Uani 1 1 d . . .
Eu2 Eu 1.38191(2) 0.226295(7) 0.14803(2) 0.01378(7) Uani 1 1 d . . .
Eu3 Eu 1.19017(2) 0.206310(7) 0.42791(2) 0.01268(7) Uani 1 1 d . . .
O1W O 0.7849(4) 0.27741(12) 0.1619(4) 0.0413(12) Uani 1 1 d D . .
H1WB H 0.765(6) 0.3032(8) 0.177(6) 0.062 Uiso 1 1 d D . .
H1WA H 0.718(4) 0.2613(15) 0.151(6) 0.062 Uiso 1 1 d D . .
O1 O 0.9756(3) 0.25800(11) -0.1438(3) 0.0192(8) Uani 1 1 d . . .
O2 O 0.8701(4) 0.23182(14) -0.0113(3) 0.0385(11) Uani 1 1 d . . .
O2W O 1.3751(4) 0.16599(12) 0.0122(3) 0.0326(10) Uani 1 1 d D . .
H2WB H 1.379(6) 0.1459(14) 0.059(4) 0.049 Uiso 1 1 d D . .
H2WA H 1.310(4) 0.1638(18) -0.037(3) 0.049 Uiso 1 1 d D . .
O3W O 1.1303(4) 0.16027(13) -0.1059(3) 0.0384(10) Uani 1 1 d . . .
O3 O 1.2158(3) 0.24387(10) 0.2663(3) 0.0150(7) Uani 1 1 d . . .
O4 O 1.4038(3) 0.24312(10) 0.4686(3) 0.0192(8) Uani 1 1 d . . .
O5 O 1.5111(4) 0.22617(12) 0.3259(3) 0.0278(9) Uani 1 1 d . . .
O6 O 1.1656(3) 0.26469(9) 0.5449(3) 0.0155(7) Uani 1 1 d . . .
O7 O 0.9680(3) -0.16991(11) 0.4811(3) 0.0249(9) Uani 1 1 d . . .
O8 O 0.9685(3) -0.19137(10) 0.3095(3) 0.0205(8) Uani 1 1 d . . .
O9 O 1.1537(4) -0.13746(11) 0.2306(3) 0.0330(10) Uani 1 1 d . . .
O10 O 1.1364(5) 0.08213(12) 0.0496(3) 0.0476(13) Uani 1 1 d . . .
O11 O 1.0323(4) 0.15947(10) 0.0966(3) 0.0254(9) Uani 1 1 d . . .
O12 O 1.0725(3) 0.17037(10) 0.2714(3) 0.0204(8) Uani 1 1 d . . .
O13 O 1.4989(4) -0.20626(11) 0.3202(4) 0.0380(11) Uani 1 1 d . . .
O14 O 1.6995(4) -0.18851(12) 0.3910(3) 0.0261(9) Uani 1 1 d . . .
O15 O 1.3739(4) -0.14443(12) 0.4567(4) 0.0445(12) Uani 1 1 d . . .
O16 O 1.4848(5) 0.09017(12) 0.1364(4) 0.0485(13) Uani 1 1 d . . .
O17 O 1.3236(4) 0.14823(11) 0.3931(3) 0.0250(8) Uani 1 1 d . . .
O18 O 1.3633(4) 0.15576(11) 0.2215(3) 0.0260(9) Uani 1 1 d . . .
O19 O 1.6060(3) 0.20955(12) 0.1263(3) 0.0250(9) Uani 1 1 d . . .
O20 O 1.8048(3) 0.18684(11) 0.1947(3) 0.0279(9) Uani 1 1 d . . .
C1 C 0.8750(6) 0.2456(2) -0.1024(5) 0.0321(14) Uani 1 1 d . . .
H1A H 0.7946 0.2469 -0.1459 0.038 Uiso 1 1 calc R . .
C2 C 1.5071(5) 0.24000(18) 0.4181(4) 0.0254(13) Uani 1 1 d . . .
H2A H 1.5871 0.2491 0.4543 0.030 Uiso 1 1 calc R . .
C3 C 1.6835(5) 0.18332(17) 0.1730(5) 0.0270(13) Uani 1 1 d . . .
H3A H 1.6457 0.1582 0.1939 0.032 Uiso 1 1 calc R . .
C4 C 1.0557(5) 0.14538(15) 0.1904(4) 0.0192(11) Uani 1 1 d . . .
C5 C 1.0503(5) 0.09947(15) 0.2136(4) 0.0208(12) Uani 1 1 d . . .
C6 C 1.0882(6) 0.06799(16) 0.1417(4) 0.0247(12) Uani 1 1 d . . .
C7 C 1.0783(6) 0.02610(16) 0.1680(5) 0.0292(13) Uani 1 1 d . . .
H7A H 1.1037 0.0058 0.1202 0.035 Uiso 1 1 calc R . .
C8 C 1.0313(6) 0.01291(16) 0.2644(4) 0.0257(13) Uani 1 1 d . . .
C9 C 0.9962(6) 0.04416(16) 0.3351(4) 0.0328(15) Uani 1 1 d . . .
H9A H 0.9654 0.0365 0.4003 0.039 Uiso 1 1 calc R . .
C10 C 1.0067(6) 0.08634(16) 0.3093(5) 0.0288(13) Uani 1 1 d . . .
H10A H 0.9836 0.1066 0.3583 0.035 Uiso 1 1 calc R . .
C11 C 1.0189(5) -0.03256(15) 0.2925(4) 0.0225(12) Uani 1 1 d . . .
C12 C 1.0942(6) -0.06370(15) 0.2461(4) 0.0248(12) Uani 1 1 d . . .
H12A H 1.1531 -0.0558 0.1970 0.030 Uiso 1 1 calc R . .
C13 C 1.0821(5) -0.10599(16) 0.2722(4) 0.0228(12) Uani 1 1 d . . .
C14 C 0.9972(5) -0.11805(15) 0.3496(4) 0.0210(12) Uani 1 1 d . . .
C15 C 0.9251(6) -0.08711(16) 0.3952(5) 0.0268(13) Uani 1 1 d . . .
H15A H 0.8691 -0.0947 0.4468 0.032 Uiso 1 1 calc R . .
C16 C 0.9335(6) -0.04520(17) 0.3668(5) 0.0311(14) Uani 1 1 d . . .
H16A H 0.8814 -0.0252 0.3976 0.037 Uiso 1 1 calc R . .
C17 C 0.9764(5) -0.16316(15) 0.3824(4) 0.0184(11) Uani 1 1 d . . .
C18 C 1.2311(7) -0.1272(2) 0.1430(5) 0.0456(18) Uani 1 1 d . . .
H18A H 1.2754 -0.1521 0.1212 0.068 Uiso 1 1 calc R . .
H18B H 1.2961 -0.1061 0.1665 0.068 Uiso 1 1 calc R . .
H18C H 1.1734 -0.1165 0.0832 0.068 Uiso 1 1 calc R . .
C19 C 1.1893(7) 0.05273(19) -0.0201(5) 0.0486(19) Uani 1 1 d . . .
H19A H 1.2192 0.0674 -0.0807 0.073 Uiso 1 1 calc R . .
H19B H 1.1218 0.0327 -0.0452 0.073 Uiso 1 1 calc R . .
H19C H 1.2630 0.0381 0.0183 0.073 Uiso 1 1 calc R . .
C20 C 1.3586(5) 0.13366(16) 0.3063(4) 0.0197(11) Uani 1 1 d . . .
C21 C 1.3910(5) 0.08768(16) 0.3037(4) 0.0214(12) Uani 1 1 d . . .
C22 C 1.4531(6) 0.06655(16) 0.2232(5) 0.0292(13) Uani 1 1 d . . .
C23 C 1.4787(6) 0.02362(16) 0.2302(5) 0.0324(14) Uani 1 1 d . . .
H23A H 1.5202 0.0106 0.1756 0.039 Uiso 1 1 calc R . .
C24 C 1.4443(5) -0.00083(16) 0.3165(5) 0.0257(13) Uani 1 1 d . . .
C25 C 1.3835(6) 0.02008(17) 0.3969(5) 0.0294(13) Uani 1 1 d . . .
H25A H 1.3597 0.0050 0.4560 0.035 Uiso 1 1 calc R . .
C26 C 1.3582(6) 0.06306(16) 0.3898(5) 0.0288(13) Uani 1 1 d . . .
H26A H 1.3176 0.0760 0.4450 0.035 Uiso 1 1 calc R . .
C27 C 1.4773(5) -0.04668(16) 0.3255(5) 0.0273(13) Uani 1 1 d . . .
C28 C 1.4070(5) -0.07422(16) 0.3868(5) 0.0270(13) Uani 1 1 d . . .
H28A H 1.3364 -0.0637 0.4212 0.032 Uiso 1 1 calc R . .
C29 C 1.4393(5) -0.11651(16) 0.3976(5) 0.0256(13) Uani 1 1 d . . .
C30 C 1.5444(5) -0.13297(16) 0.3447(4) 0.0242(12) Uani 1 1 d . . .
C31 C 1.6138(6) -0.10591(17) 0.2841(5) 0.0312(14) Uani 1 1 d . . .
H31A H 1.6839 -0.1165 0.2491 0.037 Uiso 1 1 calc R . .
C32 C 1.5820(6) -0.06335(17) 0.2740(5) 0.0330(14) Uani 1 1 d . . .
H32A H 1.6306 -0.0459 0.2326 0.040 Uiso 1 1 calc R . .
C33 C 1.5828(5) -0.17895(16) 0.3532(4) 0.0216(12) Uani 1 1 d . . .
C34 C 1.2962(6) -0.1291(2) 0.5361(5) 0.0446(17) Uani 1 1 d . . .
H34A H 1.2570 -0.1524 0.5706 0.067 Uiso 1 1 calc R . .
H34B H 1.2272 -0.1111 0.5028 0.067 Uiso 1 1 calc R . .
H34C H 1.3516 -0.1132 0.5889 0.067 Uiso 1 1 calc R . .
C35 C 1.5728(9) 0.0731(3) 0.0654(7) 0.075(3) Uani 1 1 d U . .
H35A H 1.5855 0.0933 0.0098 0.113 Uiso 1 1 calc R . .
H35B H 1.5353 0.0477 0.0332 0.113 Uiso 1 1 calc R . .
H35C H 1.6569 0.0669 0.1053 0.113 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Eu1 0.01344(14) 0.01262(12) 0.01325(14) 0.00136(9) 0.00109(10) -0.00018(9)
Eu2 0.01261(14) 0.01499(13) 0.01373(14) 0.00144(9) 0.00134(10) 0.00073(9)
Eu3 0.01507(14) 0.01103(13) 0.01199(14) -0.00034(9) 0.00161(10) 0.00047(9)
O1W 0.021(2) 0.023(2) 0.078(4) 0.001(2) 0.000(2) 0.0014(17)
O1 0.0177(19) 0.0241(19) 0.0164(19) 0.0017(15) 0.0042(16) -0.0024(15)
O2 0.024(2) 0.071(3) 0.019(2) 0.013(2) -0.0007(18) -0.017(2)
O2W 0.042(3) 0.027(2) 0.027(2) -0.0011(18) -0.007(2) 0.0064(19)
O3W 0.036(3) 0.049(3) 0.030(2) -0.001(2) 0.000(2) -0.005(2)
O3 0.0157(18) 0.0153(17) 0.0141(18) 0.0030(14) 0.0022(14) 0.0012(14)
O4 0.0174(19) 0.0227(19) 0.018(2) -0.0019(15) 0.0036(16) -0.0009(15)
O5 0.024(2) 0.046(2) 0.013(2) -0.0052(17) 0.0021(17) 0.0031(17)
O6 0.0121(18) 0.0149(16) 0.019(2) -0.0022(14) 0.0007(15) 0.0009(13)
O7 0.025(2) 0.028(2) 0.022(2) 0.0079(16) 0.0028(17) -0.0071(16)
O8 0.0200(19) 0.0131(17) 0.029(2) 0.0001(16) 0.0065(16) -0.0001(14)
O9 0.043(2) 0.0167(19) 0.044(3) 0.0000(17) 0.025(2) 0.0007(17)
O10 0.092(4) 0.022(2) 0.035(3) 0.0023(19) 0.035(3) 0.005(2)
O11 0.040(2) 0.0187(18) 0.018(2) 0.0033(16) 0.0066(18) 0.0021(17)
O12 0.022(2) 0.0135(17) 0.025(2) -0.0029(15) -0.0032(16) 0.0000(14)
O13 0.039(3) 0.020(2) 0.051(3) -0.0009(19) -0.015(2) 0.0020(18)
O14 0.024(2) 0.032(2) 0.023(2) 0.0054(17) 0.0061(17) 0.0102(17)
O15 0.055(3) 0.027(2) 0.056(3) 0.012(2) 0.027(2) -0.001(2)
O16 0.084(4) 0.024(2) 0.044(3) 0.013(2) 0.039(3) 0.018(2)
O17 0.033(2) 0.0198(19) 0.023(2) -0.0007(16) 0.0035(17) 0.0085(16)
O18 0.034(2) 0.0177(18) 0.026(2) 0.0039(16) 0.0042(18) 0.0031(16)
O19 0.015(2) 0.039(2) 0.020(2) 0.0026(17) 0.0026(16) 0.0056(17)
O20 0.013(2) 0.029(2) 0.041(3) 0.0110(18) -0.0011(17) -0.0016(16)
C1 0.022(3) 0.055(4) 0.019(3) 0.005(3) -0.001(3) -0.006(3)
C2 0.016(3) 0.041(3) 0.018(3) 0.001(3) 0.000(2) -0.006(2)
C3 0.025(3) 0.019(3) 0.037(4) 0.001(2) 0.005(3) -0.003(2)
C4 0.014(3) 0.017(3) 0.027(3) 0.000(2) 0.004(2) -0.003(2)
C5 0.024(3) 0.016(2) 0.022(3) -0.002(2) 0.001(2) 0.002(2)
C6 0.036(3) 0.018(3) 0.021(3) -0.003(2) 0.006(3) -0.006(2)
C7 0.046(4) 0.018(3) 0.025(3) -0.007(2) 0.011(3) -0.002(3)
C8 0.034(3) 0.019(3) 0.024(3) 0.004(2) 0.003(3) -0.002(2)
C9 0.060(4) 0.019(3) 0.022(3) 0.004(2) 0.017(3) -0.004(3)
C10 0.043(4) 0.019(3) 0.026(3) -0.005(2) 0.010(3) 0.003(2)
C11 0.034(3) 0.013(2) 0.020(3) 0.001(2) 0.002(2) -0.004(2)
C12 0.032(3) 0.017(3) 0.025(3) 0.006(2) 0.007(3) -0.002(2)
C13 0.026(3) 0.020(3) 0.022(3) -0.001(2) 0.005(2) -0.004(2)
C14 0.030(3) 0.013(2) 0.019(3) -0.002(2) 0.000(2) -0.001(2)
C15 0.034(3) 0.020(3) 0.028(3) 0.001(2) 0.010(3) -0.006(2)
C16 0.036(3) 0.021(3) 0.038(4) -0.004(3) 0.015(3) 0.001(3)
C17 0.012(3) 0.020(3) 0.024(3) 0.005(2) 0.000(2) -0.002(2)
C18 0.058(4) 0.037(4) 0.048(4) -0.002(3) 0.036(4) -0.003(3)
C19 0.082(5) 0.033(4) 0.035(4) -0.005(3) 0.029(4) -0.002(3)
C20 0.015(3) 0.020(3) 0.023(3) 0.002(2) 0.000(2) 0.003(2)
C21 0.019(3) 0.019(3) 0.025(3) -0.003(2) -0.001(2) 0.003(2)
C22 0.043(4) 0.019(3) 0.026(3) 0.001(2) 0.007(3) 0.008(3)
C23 0.047(4) 0.020(3) 0.032(4) -0.004(2) 0.013(3) 0.009(3)
C24 0.028(3) 0.015(3) 0.035(3) -0.004(2) 0.008(3) 0.001(2)
C25 0.037(3) 0.024(3) 0.029(3) 0.007(2) 0.011(3) 0.005(3)
C26 0.035(3) 0.023(3) 0.029(3) 0.002(2) 0.006(3) 0.006(2)
C27 0.028(3) 0.017(3) 0.037(4) 0.002(2) 0.004(3) 0.008(2)
C28 0.027(3) 0.020(3) 0.033(3) 0.002(2) 0.001(3) 0.006(2)
C29 0.024(3) 0.020(3) 0.031(3) -0.002(2) -0.001(3) 0.003(2)
C30 0.027(3) 0.019(3) 0.025(3) -0.002(2) -0.004(2) 0.002(2)
C31 0.031(3) 0.023(3) 0.041(4) 0.005(3) 0.009(3) 0.009(2)
C32 0.040(4) 0.020(3) 0.041(4) 0.006(3) 0.014(3) 0.002(3)
C33 0.028(3) 0.016(3) 0.020(3) 0.002(2) 0.002(2) 0.002(2)
C34 0.042(4) 0.057(4) 0.036(4) 0.008(3) 0.014(3) -0.006(3)
C35 0.090(4) 0.071(4) 0.071(4) 0.009(3) 0.039(4) 0.014(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.372(4) . ?
Eu1 O20 2.430(3) 1_455 ?
Eu1 O6 2.434(3) 4_565 ?
Eu1 O1 2.434(3) 4_566 ?
Eu1 O8 2.439(3) 2_755 ?
Eu1 O1W 2.482(4) . ?
Eu1 O12 2.504(3) . ?
Eu1 O11 2.535(3) . ?
Eu1 O3 2.536(3) . ?
Eu1 C4 2.877(5) . ?
Eu1 Eu3 3.7908(7) . ?
Eu1 Eu2 4.0048(9) . ?
Eu2 O19 2.366(3) . ?
Eu2 O3 2.408(3) . ?
Eu2 O18 2.426(3) . ?
Eu2 O6 2.435(3) 4_565 ?
Eu2 O5 2.454(4) . ?
Eu2 O13 2.462(4) 2_855 ?
Eu2 O4 2.465(3) 4_565 ?
Eu2 O2W 2.546(4) . ?
Eu2 O14 2.845(4) 2_855 ?
Eu2 C33 3.019(5) 2_855 ?
Eu2 Eu3 3.8373(6) 4_565 ?
Eu2 H2WB 2.77(6) . ?
Eu3 O17 2.345(3) . ?
Eu3 O7 2.352(3) 3_756 ?
Eu3 O3 2.373(3) . ?
Eu3 O6 2.381(3) . ?
Eu3 O12 2.455(3) . ?
Eu3 O4 2.459(3) . ?
Eu3 O14 2.476(4) 3_856 ?
Eu3 O1 2.525(3) 4_566 ?
Eu3 Eu2 3.8373(6) 4_566 ?
Eu3 Eu1 4.1959(7) 4_566 ?
O1W H1WB 0.865(19) . ?
O1W H1WA 0.848(19) . ?
O1 C1 1.249(6) . ?
O1 Eu1 2.434(3) 4_565 ?
O1 Eu3 2.525(3) 4_565 ?
O2 C1 1.220(7) . ?
O2W H2WB 0.858(19) . ?
O2W H2WA 0.852(19) . ?
O4 C2 1.275(6) . ?
O4 Eu2 2.465(3) 4_566 ?
O5 C2 1.232(6) . ?
O6 Eu1 2.434(3) 4_566 ?
O6 Eu2 2.435(3) 4_566 ?
O7 C17 1.259(6) . ?
O7 Eu3 2.352(3) 3_756 ?
O8 C17 1.269(6) . ?
O8 Eu1 2.439(3) 2_745 ?
O9 C13 1.364(6) . ?
O9 C18 1.442(6) . ?
O10 C6 1.367(6) . ?
O10 C19 1.414(7) . ?
O11 C4 1.249(6) . ?
O12 C4 1.279(6) . ?
O13 C33 1.250(6) . ?
O13 Eu2 2.462(4) 2_845 ?
O14 C33 1.261(6) . ?
O14 Eu3 2.476(4) 3_856 ?
O14 Eu2 2.845(4) 2_845 ?
O15 C29 1.363(6) . ?
O15 C34 1.409(7) . ?
O16 C22 1.378(7) . ?
O16 C35 1.422(8) . ?
O17 C20 1.258(6) . ?
O18 C20 1.271(6) . ?
O19 C3 1.244(6) . ?
O20 C3 1.232(6) . ?
O20 Eu1 2.430(3) 1_655 ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.483(7) . ?
C5 C10 1.376(7) . ?
C5 C6 1.417(7) . ?
C6 C7 1.371(7) . ?
C7 C8 1.399(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.393(7) . ?
C8 C11 1.489(7) . ?
C9 C10 1.379(7) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.386(7) . ?
C11 C12 1.404(7) . ?
C12 C13 1.385(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.406(7) . ?
C14 C15 1.377(7) . ?
C14 C17 1.505(7) . ?
C15 C16 1.377(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.492(7) . ?
C21 C26 1.392(7) . ?
C21 C22 1.405(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.396(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.393(7) . ?
C24 C27 1.490(7) . ?
C25 C26 1.385(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.395(7) . ?
C27 C28 1.399(7) . ?
C28 C29 1.381(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.405(7) . ?
C30 C31 1.379(7) . ?
C30 C33 1.507(7) . ?
C31 C32 1.387(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 Eu2 3.019(5) 2_845 ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Eu1 O20 79.28(13) . 1_455 ?
O2 Eu1 O6 77.17(12) . 4_565 ?
O20 Eu1 O6 137.18(12) 1_455 4_565 ?
O2 Eu1 O1 146.56(13) . 4_566 ?
O20 Eu1 O1 77.95(12) 1_455 4_566 ?
O6 Eu1 O1 135.35(11) 4_565 4_566 ?
O2 Eu1 O8 102.30(13) . 2_755 ?
O20 Eu1 O8 134.24(12) 1_455 2_755 ?
O6 Eu1 O8 85.82(11) 4_565 2_755 ?
O1 Eu1 O8 77.29(11) 4_566 2_755 ?
O2 Eu1 O1W 70.48(16) . . ?
O20 Eu1 O1W 72.34(13) 1_455 . ?
O6 Eu1 O1W 129.89(14) 4_565 . ?
O1 Eu1 O1W 79.43(15) 4_566 . ?
O8 Eu1 O1W 65.69(12) 2_755 . ?
O2 Eu1 O12 126.02(13) . . ?
O20 Eu1 O12 69.77(11) 1_455 . ?
O6 Eu1 O12 96.64(11) 4_565 . ?
O1 Eu1 O12 66.94(11) 4_566 . ?
O8 Eu1 O12 131.04(11) 2_755 . ?
O1W Eu1 O12 133.32(14) . . ?
O2 Eu1 O11 76.69(14) . . ?
O20 Eu1 O11 69.89(12) 1_455 . ?
O6 Eu1 O11 70.17(11) 4_565 . ?
O1 Eu1 O11 117.10(11) 4_566 . ?
O8 Eu1 O11 155.69(11) 2_755 . ?
O1W Eu1 O11 133.50(13) . . ?
O12 Eu1 O11 51.76(11) . . ?
O2 Eu1 O3 144.26(12) . . ?
O20 Eu1 O3 131.66(11) 1_455 . ?
O6 Eu1 O3 67.59(11) 4_565 . ?
O1 Eu1 O3 67.82(11) 4_566 . ?
O8 Eu1 O3 70.24(11) 2_755 . ?
O1W Eu1 O3 129.53(13) . . ?
O12 Eu1 O3 65.94(10) . . ?
O11 Eu1 O3 96.13(11) . . ?
O2 Eu1 C4 100.30(15) . . ?
O20 Eu1 C4 64.56(13) 1_455 . ?
O6 Eu1 C4 85.17(12) 4_565 . ?
O1 Eu1 C4 91.65(13) 4_566 . ?
O8 Eu1 C4 153.11(14) 2_755 . ?
O1W Eu1 C4 136.89(14) . . ?
O12 Eu1 C4 26.36(13) . . ?
O11 Eu1 C4 25.71(13) . . ?
O3 Eu1 C4 82.90(12) . . ?
O2 Eu1 Eu3 165.43(11) . . ?
O20 Eu1 Eu3 94.30(9) 1_455 . ?
O6 Eu1 Eu3 99.71(8) 4_565 . ?
O1 Eu1 Eu3 41.03(8) 4_566 . ?
O8 Eu1 Eu3 91.56(9) 2_755 . ?
O1W Eu1 Eu3 120.29(12) . . ?
O12 Eu1 Eu3 39.68(8) . . ?
O11 Eu1 Eu3 88.84(8) . . ?
O3 Eu1 Eu3 37.91(7) . . ?
C4 Eu1 Eu3 65.17(11) . . ?
O2 Eu1 Eu2 111.39(10) . . ?
O20 Eu1 Eu2 138.69(8) 1_455 . ?
O6 Eu1 Eu2 34.67(8) 4_565 . ?
O1 Eu1 Eu2 101.88(8) 4_566 . ?
O8 Eu1 Eu2 84.09(8) 2_755 . ?
O1W Eu1 Eu2 148.88(9) . . ?
O12 Eu1 Eu2 72.37(8) . . ?
O11 Eu1 Eu2 74.05(9) . . ?
O3 Eu1 Eu2 34.84(7) . . ?
C4 Eu1 Eu2 74.20(10) . . ?
Eu3 Eu1 Eu2 65.191(11) . . ?
O19 Eu2 O3 148.85(12) . . ?
O19 Eu2 O18 87.06(13) . . ?
O3 Eu2 O18 84.05(11) . . ?
O19 Eu2 O6 141.51(12) . 4_565 ?
O3 Eu2 O6 69.64(11) . 4_565 ?
O18 Eu2 O6 101.94(11) . 4_565 ?
O19 Eu2 O5 71.10(12) . . ?
O3 Eu2 O5 77.75(12) . . ?
O18 Eu2 O5 73.30(13) . . ?
O6 Eu2 O5 147.38(12) 4_565 . ?
O19 Eu2 O13 75.80(13) . 2_855 ?
O3 Eu2 O13 93.53(13) . 2_855 ?
O18 Eu2 O13 142.36(13) . 2_855 ?
O6 Eu2 O13 112.39(12) 4_565 2_855 ?
O5 Eu2 O13 69.51(13) . 2_855 ?
O19 Eu2 O4 78.99(12) . 4_565 ?
O3 Eu2 O4 126.60(11) . 4_565 ?
O18 Eu2 O4 136.07(12) . 4_565 ?
O6 Eu2 O4 68.57(11) 4_565 4_565 ?
O5 Eu2 O4 136.90(12) . 4_565 ?
O13 Eu2 O4 73.61(13) 2_855 4_565 ?
O19 Eu2 O2W 73.59(13) . . ?
O3 Eu2 O2W 127.32(12) . . ?
O18 Eu2 O2W 64.10(12) . . ?
O6 Eu2 O2W 77.03(12) 4_565 . ?
O5 Eu2 O2W 125.04(12) . . ?
O13 Eu2 O2W 137.37(14) 2_855 . ?
O4 Eu2 O2W 72.00(12) 4_565 . ?
O19 Eu2 O14 117.10(11) . 2_855 ?
O3 Eu2 O14 71.25(10) . 2_855 ?
O18 Eu2 O14 154.64(11) . 2_855 ?
O6 Eu2 O14 64.60(10) 4_565 2_855 ?
O5 Eu2 O14 105.88(11) . 2_855 ?
O13 Eu2 O14 48.28(12) 2_855 2_855 ?
O4 Eu2 O14 61.60(11) 4_565 2_855 ?
O2W Eu2 O14 127.51(12) . 2_855 ?
O19 Eu2 C33 96.14(14) . 2_855 ?
O3 Eu2 C33 82.17(13) . 2_855 ?
O18 Eu2 C33 158.25(13) . 2_855 ?
O6 Eu2 C33 88.92(13) 4_565 2_855 ?
O5 Eu2 C33 87.35(13) . 2_855 ?
O13 Eu2 C33 23.69(13) 2_855 2_855 ?
O4 Eu2 C33 65.44(13) 4_565 2_855 ?
O2W Eu2 C33 137.40(13) . 2_855 ?
O14 Eu2 C33 24.60(12) 2_855 2_855 ?
O19 Eu2 Eu3 117.49(9) . 4_565 ?
O3 Eu2 Eu3 88.64(8) . 4_565 ?
O18 Eu2 Eu3 136.69(9) . 4_565 ?
O6 Eu2 Eu3 36.69(7) 4_565 4_565 ?
O5 Eu2 Eu3 145.98(9) . 4_565 ?
O13 Eu2 Eu3 80.56(9) 2_855 4_565 ?
O4 Eu2 Eu3 38.74(8) 4_565 4_565 ?
O2W Eu2 Eu3 87.98(9) . 4_565 ?
O14 Eu2 Eu3 40.15(7) 2_855 4_565 ?
C33 Eu2 Eu3 59.73(10) 2_855 4_565 ?
O19 Eu2 Eu1 169.49(9) . . ?
O3 Eu2 Eu1 36.99(8) . . ?
O18 Eu2 Eu1 85.30(9) . . ?
O6 Eu2 Eu1 34.64(8) 4_565 . ?
O5 Eu2 Eu1 113.35(9) . . ?
O13 Eu2 Eu1 114.56(10) 2_855 . ?
O4 Eu2 Eu1 101.67(8) 4_565 . ?
O2W Eu2 Eu1 96.53(9) . . ?
O14 Eu2 Eu1 71.61(7) 2_855 . ?
C33 Eu2 Eu1 93.62(10) 2_855 . ?
Eu3 Eu2 Eu1 64.654(10) 4_565 . ?
O19 Eu2 H2WB 73.7(12) . . ?
O3 Eu2 H2WB 118.5(11) . . ?
O18 Eu2 H2WB 46.3(7) . . ?
O6 Eu2 H2WB 85.7(10) 4_565 . ?
O5 Eu2 H2WB 110.0(7) . . ?
O13 Eu2 H2WB 147.5(12) 2_855 . ?
O4 Eu2 H2WB 89.7(7) 4_565 . ?
O2W Eu2 H2WB 17.9(6) . . ?
O14 Eu2 H2WB 144.0(7) 2_855 . ?
C33 Eu2 H2WB 154.8(8) 2_855 . ?
Eu3 Eu2 H2WB 103.9(7) 4_565 . ?
Eu1 Eu2 H2WB 95.8(12) . . ?
O17 Eu3 O7 97.85(13) . 3_756 ?
O17 Eu3 O3 96.96(12) . . ?
O7 Eu3 O3 142.34(12) 3_756 . ?
O17 Eu3 O6 144.96(12) . . ?
O7 Eu3 O6 88.13(12) 3_756 . ?
O3 Eu3 O6 99.04(11) . . ?
O17 Eu3 O12 74.40(12) . . ?
O7 Eu3 O12 81.82(12) 3_756 . ?
O3 Eu3 O12 69.21(11) . . ?
O6 Eu3 O12 140.58(11) . . ?
O17 Eu3 O4 84.30(12) . . ?
O7 Eu3 O4 139.28(12) 3_756 . ?
O3 Eu3 O4 76.58(11) . . ?
O6 Eu3 O4 69.53(11) . . ?
O12 Eu3 O4 136.58(11) . . ?
O17 Eu3 O14 77.09(12) . 3_856 ?
O7 Eu3 O14 73.43(12) 3_756 3_856 ?
O3 Eu3 O14 143.89(12) . 3_856 ?
O6 Eu3 O14 71.63(12) . 3_856 ?
O12 Eu3 O14 138.91(12) . 3_856 ?
O4 Eu3 O14 67.43(12) . 3_856 ?
O17 Eu3 O1 140.69(12) . 4_566 ?
O7 Eu3 O1 77.78(12) 3_756 4_566 ?
O3 Eu3 O1 68.93(11) . 4_566 ?
O6 Eu3 O1 74.34(11) . 4_566 ?
O12 Eu3 O1 66.30(11) . 4_566 ?
O4 Eu3 O1 124.37(11) . 4_566 ?
O14 Eu3 O1 135.56(11) 3_856 4_566 ?
O17 Eu3 Eu1 106.51(9) . . ?
O7 Eu3 Eu1 101.39(9) 3_756 . ?
O3 Eu3 Eu1 41.04(8) . . ?
O6 Eu3 Eu1 106.03(8) . . ?
O12 Eu3 Eu1 40.63(8) . . ?
O4 Eu3 Eu1 117.05(8) . . ?
O14 Eu3 Eu1 174.23(8) 3_856 . ?
O1 Eu3 Eu1 39.27(8) 4_566 . ?
O17 Eu3 Eu2 108.06(9) . 4_566 ?
O7 Eu3 Eu2 104.27(9) 3_756 4_566 ?
O3 Eu3 Eu2 103.67(8) . 4_566 ?
O6 Eu3 Eu2 37.67(8) . 4_566 ?
O12 Eu3 Eu2 172.83(8) . 4_566 ?
O4 Eu3 Eu2 38.87(8) . 4_566 ?
O14 Eu3 Eu2 47.82(9) 3_856 4_566 ?
O1 Eu3 Eu2 110.88(8) 4_566 4_566 ?
Eu1 Eu3 Eu2 133.055(13) . 4_566 ?
O17 Eu3 Eu1 144.58(9) . 4_566 ?
O7 Eu3 Eu1 58.96(9) 3_756 4_566 ?
O3 Eu3 Eu1 117.84(8) . 4_566 ?
O6 Eu3 Eu1 29.71(8) . 4_566 ?
O12 Eu3 Eu1 122.32(8) . 4_566 ?
O4 Eu3 Eu1 96.85(8) . 4_566 ?
O14 Eu3 Eu1 70.92(8) 3_856 4_566 ?
O1 Eu3 Eu1 65.33(8) 4_566 4_566 ?
Eu1 Eu3 Eu1 104.352(16) . 4_566 ?
Eu2 Eu3 Eu1 59.606(15) 4_566 4_566 ?
O17 Eu3 Eu2 69.06(9) . . ?
O7 Eu3 Eu2 149.98(9) 3_756 . ?
O3 Eu3 Eu2 28.68(8) . . ?
O6 Eu3 Eu2 118.41(8) . . ?
O12 Eu3 Eu2 68.81(8) . . ?
O4 Eu3 Eu2 68.32(8) . . ?
O14 Eu3 Eu2 125.91(8) 3_856 . ?
O1 Eu3 Eu2 95.23(8) 4_566 . ?
Eu1 Eu3 Eu2 59.863(16) . . ?
Eu2 Eu3 Eu2 105.477(15) 4_566 . ?
Eu1 Eu3 Eu2 143.922(11) 4_566 . ?
Eu1 O1W H1WB 137(4) . . ?
Eu1 O1W H1WA 108(4) . . ?
H1WB O1W H1WA 114(3) . . ?
C1 O1 Eu1 124.7(3) . 4_565 ?
C1 O1 Eu3 134.5(4) . 4_565 ?
Eu1 O1 Eu3 99.70(12) 4_565 4_565 ?
C1 O2 Eu1 141.3(4) . . ?
Eu2 O2W H2WB 96(4) . . ?
Eu2 O2W H2WA 120(4) . . ?
H2WB O2W H2WA 114(3) . . ?
Eu3 O3 Eu2 123.09(13) . . ?
Eu3 O3 Eu1 101.05(11) . . ?
Eu2 O3 Eu1 108.17(12) . . ?
C2 O4 Eu3 127.3(3) . . ?
C2 O4 Eu2 129.1(3) . 4_566 ?
Eu3 O4 Eu2 102.39(12) . 4_566 ?
C2 O5 Eu2 140.8(4) . . ?
Eu3 O6 Eu1 121.28(13) . 4_566 ?
Eu3 O6 Eu2 105.65(12) . 4_566 ?
Eu1 O6 Eu2 110.69(13) 4_566 4_566 ?
C17 O7 Eu3 132.0(3) . 3_756 ?
C17 O8 Eu1 126.2(3) . 2_745 ?
C13 O9 C18 118.2(4) . . ?
C6 O10 C19 119.3(4) . . ?
C4 O11 Eu1 92.6(3) . . ?
C4 O12 Eu3 157.9(3) . . ?
C4 O12 Eu1 93.3(3) . . ?
Eu3 O12 Eu1 99.69(11) . . ?
C33 O13 Eu2 104.0(3) . 2_845 ?
C33 O14 Eu3 135.4(3) . 3_856 ?
C33 O14 Eu2 85.4(3) . 2_845 ?
Eu3 O14 Eu2 92.03(11) 3_856 2_845 ?
C29 O15 C34 119.3(5) . . ?
C22 O16 C35 119.4(5) . . ?
C20 O17 Eu3 131.5(3) . . ?
C20 O18 Eu2 146.1(3) . . ?
C3 O19 Eu2 131.3(3) . . ?
C3 O20 Eu1 141.0(4) . 1_655 ?
O2 C1 O1 127.4(6) . . ?
O2 C1 H1A 116.3 . . ?
O1 C1 H1A 116.3 . . ?
O5 C2 O4 126.4(5) . . ?
O5 C2 H2A 116.8 . . ?
O4 C2 H2A 116.8 . . ?
O20 C3 O19 127.3(5) . . ?
O20 C3 H3A 116.3 . . ?
O19 C3 H3A 116.3 . . ?
O11 C4 O12 120.9(4) . . ?
O11 C4 C5 121.6(5) . . ?
O12 C4 C5 117.1(5) . . ?
O11 C4 Eu1 61.7(3) . . ?
O12 C4 Eu1 60.3(2) . . ?
C5 C4 Eu1 163.2(4) . . ?
C10 C5 C6 117.7(5) . . ?
C10 C5 C4 119.1(5) . . ?
C6 C5 C4 123.2(5) . . ?
O10 C6 C7 123.9(5) . . ?
O10 C6 C5 116.2(4) . . ?
C7 C6 C5 119.9(5) . . ?
C6 C7 C8 122.2(5) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C9 C8 C7 117.4(5) . . ?
C9 C8 C11 120.3(5) . . ?
C7 C8 C11 122.3(5) . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C5 C10 C9 122.2(5) . . ?
C5 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C16 C11 C12 118.1(5) . . ?
C16 C11 C8 120.6(5) . . ?
C12 C11 C8 121.3(5) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
O9 C13 C12 123.6(5) . . ?
O9 C13 C14 116.5(4) . . ?
C12 C13 C14 119.8(5) . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 C17 117.9(5) . . ?
C13 C14 C17 123.7(5) . . ?
C14 C15 C16 122.0(5) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C11 120.5(5) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
O7 C17 O8 125.0(5) . . ?
O7 C17 C14 116.8(5) . . ?
O8 C17 C14 118.3(5) . . ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 H19A 109.5 . . ?
O10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O17 C20 O18 123.3(5) . . ?
O17 C20 C21 117.2(5) . . ?
O18 C20 C21 119.5(5) . . ?
C26 C21 C22 116.2(5) . . ?
C26 C21 C20 117.3(5) . . ?
C22 C21 C20 126.4(5) . . ?
O16 C22 C23 121.7(5) . . ?
O16 C22 C21 117.2(5) . . ?
C23 C22 C21 121.1(5) . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C25 C24 C23 116.9(5) . . ?
C25 C24 C27 121.3(5) . . ?
C23 C24 C27 121.7(5) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C21 122.8(5) . . ?
C25 C26 H26A 118.6 . . ?
C21 C26 H26A 118.6 . . ?
C32 C27 C28 117.8(5) . . ?
C32 C27 C24 120.5(5) . . ?
C28 C27 C24 121.7(5) . . ?
C29 C28 C27 121.9(5) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
O15 C29 C28 123.9(5) . . ?
O15 C29 C30 116.4(5) . . ?
C28 C29 C30 119.7(5) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 C33 119.8(5) . . ?
C29 C30 C33 121.8(5) . . ?
C30 C31 C32 121.8(5) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C31 C32 C27 120.3(5) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
O13 C33 O14 122.3(5) . . ?
O13 C33 C30 118.9(5) . . ?
O14 C33 C30 118.8(5) . . ?
O13 C33 Eu2 52.3(3) . 2_845 ?
O14 C33 Eu2 70.0(3) . 2_845 ?
C30 C33 Eu2 171.2(4) . 2_845 ?
O15 C34 H34A 109.5 . . ?
O15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O16 C35 H35A 109.5 . . ?
O16 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O16 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full 26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max 0.836
_refine_diff_density_min -1.120
_refine_diff_density_rms 0.326
#==============================================================================
data_wxz4
_database_code_depnum_ccdc_archive 'CCDC 791712'
#TrackingRef 'CCDC wxz-9,4,3.txt'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C35 H35 Gd3 O22, O '
_chemical_formula_sum 'C35 H35 Gd3 O23'
_chemical_formula_weight 1295.38
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P2(1)/c '
_symmetry_space_group_name_Hall '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 10.051(4)
_cell_length_b 31.543(12)
_cell_length_c 12.420(5)
_cell_angle_alpha 90.00
_cell_angle_beta 96.082(5)
_cell_angle_gamma 90.00
_cell_volume 3915(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 30
_cell_measurement_theta_min 1.88
_cell_measurement_theta_max 26.58
_exptl_crystal_description Prism
_exptl_crystal_colour Colourless
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.198
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2484
_exptl_absorpt_coefficient_mu 5.116
_exptl_absorpt_correction_type empirical
_exptl_absorpt_correction_T_min 0.4277
_exptl_absorpt_correction_T_max 0.6850
_exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 20992
_diffrn_reflns_av_R_equivalents 0.0806
_diffrn_reflns_av_sigmaI/netI 0.0617
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -38
_diffrn_reflns_limit_k_max 34
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_theta_min 1.77
_diffrn_reflns_theta_max 26.00
_reflns_number_total 7633
_reflns_number_gt 6540
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 7633
_refine_ls_number_parameters 562
_refine_ls_number_restraints 12
_refine_ls_R_factor_all 0.0405
_refine_ls_R_factor_gt 0.0339
_refine_ls_wR_factor_ref 0.0766
_refine_ls_wR_factor_gt 0.0734
_refine_ls_goodness_of_fit_ref 1.037
_refine_ls_restrained_S_all 1.040
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.48779(2) 0.766297(7) 0.83503(2) 0.01354(7) Uani 1 1 d . . .
Gd2 Gd -0.88055(2) 0.773491(7) 0.85084(2) 0.01458(7) Uani 1 1 d . . .
Gd3 Gd -0.68897(2) 0.793489(7) 0.571392(19) 0.01332(7) Uani 1 1 d . . .
C1 C -0.3751(6) 0.7540(2) 1.0992(5) 0.0323(14) Uani 1 1 d . . .
H1A H -0.2941 0.7525 1.1428 0.039 Uiso 1 1 calc R . .
C2 C -1.0044(5) 0.76039(18) 0.5815(5) 0.0270(13) Uani 1 1 d . . .
H2A H -1.0853 0.7514 0.5454 0.032 Uiso 1 1 calc R . .
C3 C -1.1822(5) 0.81614(18) 0.8265(5) 0.0296(14) Uani 1 1 d . . .
H3A H -1.1447 0.8415 0.8061 0.035 Uiso 1 1 calc R . .
C4 C -0.5538(5) 0.85421(15) 0.8089(4) 0.0187(11) Uani 1 1 d . . .
C5 C -0.5494(5) 0.90014(16) 0.7863(4) 0.0209(11) Uani 1 1 d . . .
C6 C -0.5856(6) 0.93146(16) 0.8586(5) 0.0269(13) Uani 1 1 d . . .
C7 C -0.5753(6) 0.97367(17) 0.8321(5) 0.0312(14) Uani 1 1 d . . .
H7A H -0.5989 0.9941 0.8807 0.037 Uiso 1 1 calc R . .
C8 C -0.5312(6) 0.98682(16) 0.7356(5) 0.0270(13) Uani 1 1 d . . .
C9 C -0.4954(7) 0.95558(18) 0.6642(5) 0.0385(16) Uani 1 1 d . . .
H9A H -0.4638 0.9633 0.5993 0.046 Uiso 1 1 calc R . .
C10 C -0.5070(6) 0.91314(16) 0.6900(5) 0.0306(14) Uani 1 1 d . . .
H10A H -0.4854 0.8928 0.6406 0.037 Uiso 1 1 calc R . .
C11 C -0.5196(6) 1.03235(16) 0.7083(5) 0.0251(12) Uani 1 1 d . . .
C12 C -0.5926(6) 1.06341(17) 0.7538(5) 0.0275(13) Uani 1 1 d . . .
H12A H -0.6512 1.0556 0.8035 0.033 Uiso 1 1 calc R . .
C13 C -0.5814(5) 1.10570(16) 0.7279(4) 0.0225(12) Uani 1 1 d . . .
C14 C -0.4983(5) 1.11797(16) 0.6503(4) 0.0222(12) Uani 1 1 d . . .
C15 C -0.4230(6) 1.08708(16) 0.6042(5) 0.0284(13) Uani 1 1 d . . .
H15A H -0.3662 1.0949 0.5530 0.034 Uiso 1 1 calc R . .
C16 C -0.4317(6) 1.04494(17) 0.6337(5) 0.0323(14) Uani 1 1 d . . .
H16A H -0.3789 1.0248 0.6039 0.039 Uiso 1 1 calc R . .
C17 C -0.4778(5) 1.16308(16) 0.6174(4) 0.0197(11) Uani 1 1 d . . .
C18 C -0.7318(7) 1.1272(2) 0.8575(6) 0.0463(18) Uani 1 1 d . . .
H18A H -0.7769 1.1522 0.8784 0.069 Uiso 1 1 calc R . .
H18B H -0.6737 1.1168 0.9181 0.069 Uiso 1 1 calc R . .
H18C H -0.7966 1.1058 0.8343 0.069 Uiso 1 1 calc R . .
C19 C -0.6890(8) 0.9465(2) 1.0194(6) 0.053(2) Uani 1 1 d . . .
H19A H -0.7194 0.9317 1.0798 0.079 Uiso 1 1 calc R . .
H19B H -0.7629 0.9611 0.9804 0.079 Uiso 1 1 calc R . .
H19C H -0.6214 0.9666 1.0451 0.079 Uiso 1 1 calc R . .
C20 C -0.8566(5) 0.86581(16) 0.6940(5) 0.0213(12) Uani 1 1 d . . .
C21 C -0.8898(6) 0.91180(17) 0.6962(5) 0.0248(12) Uani 1 1 d . . .
C22 C -0.9511(6) 0.93286(17) 0.7779(5) 0.0305(14) Uani 1 1 d . . .
C23 C -0.9776(6) 0.97611(17) 0.7711(5) 0.0333(14) Uani 1 1 d . . .
H23A H -1.0185 0.9893 0.8259 0.040 Uiso 1 1 calc R . .
C24 C -0.9439(6) 1.00023(17) 0.6831(5) 0.0292(13) Uani 1 1 d . . .
C25 C -0.8827(6) 0.97973(17) 0.6025(5) 0.0311(14) Uani 1 1 d . . .
H25A H -0.8585 0.9950 0.5435 0.037 Uiso 1 1 calc R . .
C26 C -0.8576(6) 0.93684(17) 0.6098(5) 0.0307(14) Uani 1 1 d . . .
H26A H -0.8172 0.9239 0.5544 0.037 Uiso 1 1 calc R . .
C27 C -0.9779(6) 1.04643(16) 0.6763(5) 0.0278(13) Uani 1 1 d . . .
C28 C -0.9073(6) 1.07388(17) 0.6132(5) 0.0298(14) Uani 1 1 d . . .
H28A H -0.8377 1.0634 0.5772 0.036 Uiso 1 1 calc R . .
C29 C -0.9407(6) 1.11595(17) 0.6046(5) 0.0270(13) Uani 1 1 d . . .
C30 C -1.0456(5) 1.13260(16) 0.6562(5) 0.0258(13) Uani 1 1 d . . .
C31 C -1.1140(6) 1.10564(17) 0.7181(5) 0.0319(14) Uani 1 1 d . . .
H31A H -1.1833 1.1164 0.7541 0.038 Uiso 1 1 calc R . .
C32 C -1.0825(6) 1.06312(18) 0.7284(6) 0.0373(16) Uani 1 1 d . . .
H32A H -1.1311 1.0456 0.7700 0.045 Uiso 1 1 calc R . .
C33 C -1.0844(6) 1.17871(16) 0.6481(4) 0.0240(12) Uani 1 1 d . . .
C34 C -0.7974(7) 1.1292(2) 0.4643(6) 0.0471(18) Uani 1 1 d . . .
H34A H -0.7587 1.1527 0.4295 0.071 Uiso 1 1 calc R . .
H34B H -0.8531 1.1132 0.4115 0.071 Uiso 1 1 calc R . .
H34C H -0.7275 1.1114 0.4978 0.071 Uiso 1 1 calc R . .
C35 C -1.0727(10) 0.9262(3) 0.9341(8) 0.080(3) Uani 1 1 d U . .
H35A H -1.0843 0.9061 0.9905 0.120 Uiso 1 1 calc R . .
H35B H -1.1575 0.9316 0.8933 0.120 Uiso 1 1 calc R . .
H35C H -1.0373 0.9522 0.9657 0.120 Uiso 1 1 calc R . .
O1W O -0.2849(4) 0.72234(13) 0.8343(5) 0.0443(13) Uani 1 1 d D . .
H1WA H -0.213(4) 0.7367(16) 0.850(6) 0.066 Uiso 1 1 d D . .
H1WB H -0.270(6) 0.6964(9) 0.816(6) 0.066 Uiso 1 1 d D . .
O2W O -0.8743(4) 0.83306(12) 0.9873(4) 0.0330(10) Uani 1 1 d D . .
H2WA H -0.810(5) 0.8349(18) 1.037(4) 0.050 Uiso 1 1 d D . .
H2WB H -0.886(6) 0.8522(15) 0.940(4) 0.050 Uiso 1 1 d D . .
O3W O -0.6286(4) 0.83951(14) 1.1053(4) 0.0405(11) Uani 1 1 d . . .
O1 O -0.4762(3) 0.74213(11) 1.1421(3) 0.0186(8) Uani 1 1 d . . .
O2 O -0.3696(4) 0.76712(15) 1.0083(3) 0.0419(12) Uani 1 1 d . . .
O3 O -0.7149(3) 0.75598(10) 0.7326(3) 0.0156(7) Uani 1 1 d . . .
O4 O -0.9028(3) 0.75703(11) 0.5296(3) 0.0199(8) Uani 1 1 d . . .
O5 O -1.0085(4) 0.77396(13) 0.6730(3) 0.0307(10) Uani 1 1 d . . .
O6 O -0.6655(3) 0.73538(10) 0.4532(3) 0.0160(7) Uani 1 1 d . . .
O7 O -0.4698(4) 1.19134(11) 0.6886(3) 0.0226(8) Uani 1 1 d . . .
O8 O -0.4677(4) 1.16982(11) 0.5189(3) 0.0250(8) Uani 1 1 d . . .
O9 O -0.6541(4) 1.13719(12) 0.7702(4) 0.0368(11) Uani 1 1 d . . .
O10 O -0.6353(6) 0.91723(12) 0.9502(4) 0.0517(14) Uani 1 1 d . . .
O11 O -0.5307(4) 0.84008(11) 0.9027(3) 0.0268(9) Uani 1 1 d . . .
O12 O -0.5721(3) 0.82900(10) 0.7281(3) 0.0215(8) Uani 1 1 d . . .
O13 O -1.0024(4) 1.20601(12) 0.6820(4) 0.0401(11) Uani 1 1 d . . .
O14 O -1.2018(4) 1.18773(12) 0.6090(3) 0.0290(9) Uani 1 1 d . . .
O15 O -0.8756(5) 1.14461(13) 0.5441(4) 0.0478(12) Uani 1 1 d . . .
O16 O -0.9823(5) 0.90941(13) 0.8645(4) 0.0527(14) Uani 1 1 d . . .
O17 O -0.8223(4) 0.85151(11) 0.6070(3) 0.0256(9) Uani 1 1 d . . .
O18 O -0.8616(4) 0.84381(11) 0.7790(3) 0.0289(9) Uani 1 1 d . . .
O19 O -1.1039(3) 0.79009(12) 0.8720(3) 0.0251(9) Uani 1 1 d . . .
O20 O -1.3041(3) 0.81260(12) 0.8049(3) 0.0285(9) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.01124(14) 0.01450(12) 0.01480(14) 0.00129(9) 0.00105(9) -0.00017(9)
Gd2 0.01074(14) 0.01751(13) 0.01547(14) 0.00135(10) 0.00131(10) 0.00058(9)
Gd3 0.01292(14) 0.01323(12) 0.01377(14) -0.00032(9) 0.00129(9) 0.00050(9)
C1 0.017(3) 0.058(4) 0.021(3) 0.007(3) -0.003(2) -0.005(3)
C2 0.013(3) 0.043(3) 0.026(3) -0.007(3) 0.004(2) -0.004(2)
C3 0.018(3) 0.024(3) 0.047(4) 0.002(3) 0.004(3) -0.003(2)
C4 0.014(3) 0.018(2) 0.024(3) -0.001(2) 0.002(2) 0.003(2)
C5 0.018(3) 0.019(3) 0.025(3) -0.001(2) -0.001(2) -0.003(2)
C6 0.035(4) 0.020(3) 0.026(3) -0.002(2) 0.007(3) -0.001(2)
C7 0.045(4) 0.021(3) 0.029(3) -0.004(2) 0.008(3) 0.002(3)
C8 0.028(3) 0.021(3) 0.032(3) 0.006(2) 0.002(3) -0.001(2)
C9 0.070(5) 0.025(3) 0.023(3) 0.003(3) 0.014(3) -0.004(3)
C10 0.053(4) 0.016(3) 0.024(3) -0.004(2) 0.010(3) -0.003(3)
C11 0.033(3) 0.019(3) 0.022(3) 0.000(2) -0.001(2) -0.002(2)
C12 0.031(3) 0.027(3) 0.026(3) 0.004(2) 0.010(2) -0.003(2)
C13 0.022(3) 0.021(3) 0.025(3) 0.001(2) 0.002(2) -0.003(2)
C14 0.024(3) 0.017(3) 0.026(3) -0.001(2) 0.003(2) -0.001(2)
C15 0.036(4) 0.022(3) 0.030(3) 0.002(2) 0.017(3) -0.001(2)
C16 0.040(4) 0.020(3) 0.039(4) -0.003(3) 0.015(3) 0.005(2)
C17 0.016(3) 0.022(3) 0.022(3) 0.001(2) 0.004(2) -0.004(2)
C18 0.057(5) 0.035(3) 0.052(5) 0.001(3) 0.031(4) -0.002(3)
C19 0.083(6) 0.038(4) 0.043(4) -0.004(3) 0.035(4) 0.000(4)
C20 0.013(3) 0.022(3) 0.029(3) -0.003(2) -0.003(2) 0.001(2)
C21 0.024(3) 0.025(3) 0.025(3) 0.001(2) 0.000(2) 0.000(2)
C22 0.039(4) 0.023(3) 0.031(3) 0.001(3) 0.010(3) 0.002(3)
C23 0.044(4) 0.023(3) 0.035(4) 0.000(3) 0.016(3) 0.006(3)
C24 0.027(3) 0.019(3) 0.041(4) 0.000(3) 0.004(3) 0.003(2)
C25 0.038(4) 0.023(3) 0.034(4) 0.005(3) 0.008(3) 0.005(2)
C26 0.036(4) 0.027(3) 0.030(3) 0.001(3) 0.010(3) 0.007(3)
C27 0.025(3) 0.020(3) 0.038(4) -0.001(2) 0.001(3) 0.003(2)
C28 0.030(3) 0.023(3) 0.036(4) 0.000(3) 0.005(3) 0.005(2)
C29 0.022(3) 0.027(3) 0.031(3) 0.002(2) 0.000(2) 0.001(2)
C30 0.021(3) 0.021(3) 0.034(3) 0.001(2) -0.006(2) 0.001(2)
C31 0.025(3) 0.027(3) 0.045(4) -0.001(3) 0.010(3) 0.006(2)
C32 0.035(4) 0.025(3) 0.055(4) 0.008(3) 0.014(3) 0.002(3)
C33 0.031(3) 0.019(3) 0.021(3) 0.001(2) -0.002(2) 0.005(2)
C34 0.037(4) 0.060(4) 0.045(4) 0.004(4) 0.008(3) -0.005(3)
C35 0.092(5) 0.075(4) 0.079(4) 0.006(4) 0.042(4) 0.010(4)
O1W 0.015(2) 0.029(2) 0.087(4) 0.001(3) 0.002(2) 0.0017(18)
O2W 0.037(3) 0.028(2) 0.033(3) -0.0028(19) -0.0055(19) 0.0036(18)
O3W 0.040(3) 0.045(3) 0.034(3) 0.001(2) -0.005(2) -0.007(2)
O1 0.0115(19) 0.0253(18) 0.019(2) 0.0012(15) 0.0041(14) -0.0031(14)
O2 0.023(2) 0.083(3) 0.020(2) 0.015(2) 0.0004(17) -0.014(2)
O3 0.0129(18) 0.0198(17) 0.0142(18) 0.0016(14) 0.0021(14) 0.0037(14)
O4 0.017(2) 0.0225(18) 0.021(2) -0.0029(16) 0.0046(15) -0.0030(15)
O5 0.026(2) 0.051(3) 0.017(2) -0.0077(18) 0.0059(17) 0.0029(18)
O6 0.0095(18) 0.0209(17) 0.0179(19) -0.0002(14) 0.0033(14) 0.0029(13)
O7 0.025(2) 0.0173(18) 0.026(2) -0.0022(16) 0.0047(16) -0.0024(15)
O8 0.030(2) 0.0261(19) 0.019(2) 0.0051(16) 0.0040(16) -0.0072(16)
O9 0.048(3) 0.022(2) 0.046(3) 0.0022(19) 0.027(2) 0.0024(18)
O10 0.105(4) 0.020(2) 0.037(3) 0.003(2) 0.039(3) 0.004(2)
O11 0.035(2) 0.0215(19) 0.025(2) 0.0048(17) 0.0089(17) 0.0014(16)
O12 0.020(2) 0.0179(17) 0.025(2) -0.0027(16) -0.0020(15) 0.0014(15)
O13 0.040(3) 0.024(2) 0.053(3) -0.002(2) -0.012(2) 0.0048(18)
O14 0.020(2) 0.034(2) 0.032(2) 0.0084(19) 0.0029(17) 0.0115(17)
O15 0.059(3) 0.026(2) 0.063(3) 0.011(2) 0.027(3) 0.002(2)
O16 0.083(4) 0.031(2) 0.053(3) 0.015(2) 0.044(3) 0.021(2)
O17 0.027(2) 0.0223(19) 0.028(2) -0.0039(17) 0.0037(17) 0.0039(16)
O18 0.037(2) 0.0204(19) 0.030(2) 0.0042(17) 0.0074(18) 0.0020(17)
O19 0.014(2) 0.038(2) 0.023(2) 0.0036(17) 0.0024(15) 0.0071(16)
O20 0.011(2) 0.034(2) 0.039(3) 0.0107(19) -0.0006(16) -0.0027(16)
_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 O2 2.345(4) . ?
Gd1 O20 2.414(4) 1_655 ?
Gd1 O7 2.415(4) 2_446 ?
Gd1 O1 2.425(4) 4_575 ?
Gd1 O6 2.430(3) 4_576 ?
Gd1 O1W 2.467(4) . ?
Gd1 O12 2.481(3) . ?
Gd1 O3 2.514(3) . ?
Gd1 O11 2.527(4) . ?
Gd1 C4 2.862(5) . ?
Gd1 Gd3 3.7606(12) . ?
Gd1 Gd2 3.9795(16) . ?
Gd2 O19 2.347(4) . ?
Gd2 O3 2.398(3) . ?
Gd2 O6 2.405(3) 4_576 ?
Gd2 O18 2.406(4) . ?
Gd2 O5 2.435(4) . ?
Gd2 O13 2.445(4) 2_346 ?
Gd2 O4 2.451(4) 4_576 ?
Gd2 O2W 2.527(4) . ?
Gd2 O14 2.857(4) 2_346 ?
Gd2 C33 3.011(5) 2_346 ?
Gd2 Gd3 3.8153(10) 4_576 ?
Gd3 O8 2.335(4) 3_476 ?
Gd3 O17 2.338(4) . ?
Gd3 O3 2.364(3) . ?
Gd3 O6 2.375(3) . ?
Gd3 O12 2.437(4) . ?
Gd3 O4 2.444(4) . ?
Gd3 O14 2.461(4) 3_376 ?
Gd3 O1 2.492(3) 4_575 ?
Gd3 Gd2 3.8153(10) 4_575 ?
C1 O2 1.209(7) . ?
C1 O1 1.253(6) . ?
C1 H1A 0.9300 . ?
C2 O5 1.220(7) . ?
C2 O4 1.269(6) . ?
C2 H2A 0.9300 . ?
C3 O20 1.232(6) . ?
C3 O19 1.233(6) . ?
C3 H3A 0.9300 . ?
C4 O11 1.246(6) . ?
C4 O12 1.278(6) . ?
C4 C5 1.477(7) . ?
C5 C10 1.374(8) . ?
C5 C6 1.408(7) . ?
C6 O10 1.366(7) . ?
C6 C7 1.378(7) . ?
C7 C8 1.384(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.399(8) . ?
C8 C11 1.483(7) . ?
C9 C10 1.385(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(8) . ?
C11 C16 1.404(8) . ?
C12 C13 1.380(7) . ?
C12 H12A 0.9300 . ?
C13 O9 1.371(6) . ?
C13 C14 1.395(7) . ?
C14 C15 1.394(7) . ?
C14 C17 1.501(7) . ?
C15 C16 1.384(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 O7 1.253(6) . ?
C17 O8 1.256(6) . ?
C18 O9 1.437(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O10 1.407(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O17 1.253(7) . ?
C20 O18 1.269(7) . ?
C20 C21 1.489(7) . ?
C21 C26 1.398(8) . ?
C21 C22 1.408(8) . ?
C22 O16 1.369(7) . ?
C22 C23 1.391(8) . ?
C23 C24 1.403(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(8) . ?
C24 C27 1.497(7) . ?
C25 C26 1.377(8) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.395(8) . ?
C27 C28 1.409(8) . ?
C28 C29 1.370(8) . ?
C28 H28A 0.9300 . ?
C29 O15 1.384(7) . ?
C29 C30 1.394(8) . ?
C30 C31 1.378(8) . ?
C30 C33 1.507(7) . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 O13 1.235(7) . ?
C33 O14 1.259(6) . ?
C33 Gd2 3.011(5) 2_356 ?
C34 O15 1.414(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O16 1.421(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.87(2) . ?
O2W H2WA 0.843(19) . ?
O2W H2WB 0.842(19) . ?
O1 Gd1 2.425(4) 4_576 ?
O1 Gd3 2.492(3) 4_576 ?
O4 Gd2 2.451(4) 4_575 ?
O6 Gd2 2.405(3) 4_575 ?
O6 Gd1 2.430(3) 4_575 ?
O7 Gd1 2.415(3) 2_456 ?
O8 Gd3 2.335(4) 3_476 ?
O13 Gd2 2.445(4) 2_356 ?
O14 Gd3 2.461(4) 3_376 ?
O14 Gd2 2.857(4) 2_356 ?
O20 Gd1 2.414(4) 1_455 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O20 79.30(14) . 1_655 ?
O2 Gd1 O7 100.85(14) . 2_446 ?
O20 Gd1 O7 134.55(13) 1_655 2_446 ?
O2 Gd1 O1 146.60(14) . 4_575 ?
O20 Gd1 O1 78.20(13) 1_655 4_575 ?
O7 Gd1 O1 78.39(12) 2_446 4_575 ?
O2 Gd1 O6 77.23(13) . 4_576 ?
O20 Gd1 O6 136.88(12) 1_655 4_576 ?
O7 Gd1 O6 85.45(11) 2_446 4_576 ?
O1 Gd1 O6 135.22(12) 4_575 4_576 ?
O2 Gd1 O1W 70.80(18) . . ?
O20 Gd1 O1W 72.15(14) 1_655 . ?
O7 Gd1 O1W 65.45(13) 2_446 . ?
O1 Gd1 O1W 78.95(16) 4_575 . ?
O6 Gd1 O1W 130.61(15) 4_576 . ?
O2 Gd1 O12 126.39(14) . . ?
O20 Gd1 O12 70.00(12) 1_655 . ?
O7 Gd1 O12 132.03(12) 2_446 . ?
O1 Gd1 O12 66.93(11) 4_575 . ?
O6 Gd1 O12 96.29(12) 4_576 . ?
O1W Gd1 O12 132.98(15) . . ?
O2 Gd1 O3 144.11(13) . . ?
O20 Gd1 O3 131.92(12) 1_655 . ?
O7 Gd1 O3 70.89(11) 2_446 . ?
O1 Gd1 O3 67.79(11) 4_575 . ?
O6 Gd1 O3 67.47(12) 4_576 . ?
O1W Gd1 O3 129.20(14) . . ?
O12 Gd1 O3 65.92(11) . . ?
O2 Gd1 O11 76.84(15) . . ?
O20 Gd1 O11 69.79(13) 1_655 . ?
O7 Gd1 O11 155.24(12) 2_446 . ?
O1 Gd1 O11 117.21(12) 4_575 . ?
O6 Gd1 O11 69.93(11) 4_576 . ?
O1W Gd1 O11 133.56(14) . . ?
O12 Gd1 O11 51.91(12) . . ?
O3 Gd1 O11 96.30(12) . . ?
O2 Gd1 C4 100.50(16) . . ?
O20 Gd1 C4 64.40(14) 1_655 . ?
O7 Gd1 C4 154.04(14) 2_446 . ?
O1 Gd1 C4 91.66(14) 4_575 . ?
O6 Gd1 C4 85.02(13) 4_576 . ?
O1W Gd1 C4 136.55(14) . . ?
O12 Gd1 C4 26.46(13) . . ?
O3 Gd1 C4 83.16(13) . . ?
O11 Gd1 C4 25.79(13) . . ?
O2 Gd1 Gd3 165.85(12) . . ?
O20 Gd1 Gd3 94.38(9) 1_655 . ?
O7 Gd1 Gd3 92.62(9) 2_446 . ?
O1 Gd1 Gd3 40.77(8) 4_575 . ?
O6 Gd1 Gd3 99.75(9) 4_576 . ?
O1W Gd1 Gd3 119.56(14) . . ?
O12 Gd1 Gd3 39.69(8) . . ?
O3 Gd1 Gd3 38.12(8) . . ?
O11 Gd1 Gd3 89.11(9) . . ?
C4 Gd1 Gd3 65.37(11) . . ?
O2 Gd1 Gd2 111.26(11) . . ?
O20 Gd1 Gd2 138.76(9) 1_655 . ?
O7 Gd1 Gd2 84.18(9) 2_446 . ?
O1 Gd1 Gd2 101.93(8) 4_575 . ?
O6 Gd1 Gd2 34.41(8) 4_576 . ?
O1W Gd1 Gd2 148.98(10) . . ?
O12 Gd1 Gd2 72.34(8) . . ?
O3 Gd1 Gd2 34.92(8) . . ?
O11 Gd1 Gd2 74.10(9) . . ?
C4 Gd1 Gd2 74.40(10) . . ?
Gd3 Gd1 Gd2 65.501(18) . . ?
O19 Gd2 O3 148.68(12) . . ?
O19 Gd2 O6 141.58(12) . 4_576 ?
O3 Gd2 O6 69.73(12) . 4_576 ?
O19 Gd2 O18 87.14(13) . . ?
O3 Gd2 O18 84.14(12) . . ?
O6 Gd2 O18 101.60(12) 4_576 . ?
O19 Gd2 O5 71.37(13) . . ?
O3 Gd2 O5 77.32(12) . . ?
O6 Gd2 O5 147.03(12) 4_576 . ?
O18 Gd2 O5 73.33(14) . . ?
O19 Gd2 O13 76.34(14) . 2_346 ?
O3 Gd2 O13 92.88(14) . 2_346 ?
O6 Gd2 O13 112.13(12) 4_576 2_346 ?
O18 Gd2 O13 142.77(14) . 2_346 ?
O5 Gd2 O13 69.84(14) . 2_346 ?
O19 Gd2 O4 78.83(12) . 4_576 ?
O3 Gd2 O4 126.85(11) . 4_576 ?
O6 Gd2 O4 68.81(12) 4_576 4_576 ?
O18 Gd2 O4 135.74(12) . 4_576 ?
O5 Gd2 O4 137.19(13) . 4_576 ?
O13 Gd2 O4 73.80(14) 2_346 4_576 ?
O19 Gd2 O2W 73.44(13) . . ?
O3 Gd2 O2W 127.77(13) . . ?
O6 Gd2 O2W 76.98(12) 4_576 . ?
O18 Gd2 O2W 64.27(14) . . ?
O5 Gd2 O2W 125.24(13) . . ?
O13 Gd2 O2W 137.43(15) 2_346 . ?
O4 Gd2 O2W 71.50(13) 4_576 . ?
O19 Gd2 O14 117.03(12) . 2_346 ?
O3 Gd2 O14 71.44(11) . 2_346 ?
O6 Gd2 O14 64.55(10) 4_576 2_346 ?
O18 Gd2 O14 154.79(12) . 2_346 ?
O5 Gd2 O14 106.22(12) . 2_346 ?
O13 Gd2 O14 47.96(12) 2_346 2_346 ?
O4 Gd2 O14 61.49(11) 4_576 2_346 ?
O2W Gd2 O14 126.93(12) . 2_346 ?
O19 Gd2 C33 96.17(15) . 2_346 ?
O3 Gd2 C33 82.13(14) . 2_346 ?
O6 Gd2 C33 88.92(13) 4_576 2_346 ?
O18 Gd2 C33 158.61(14) . 2_346 ?
O5 Gd2 C33 87.67(14) . 2_346 ?
O13 Gd2 C33 23.36(14) 2_346 2_346 ?
O4 Gd2 C33 65.42(13) 4_576 2_346 ?
O2W Gd2 C33 136.89(14) . 2_346 ?
O14 Gd2 C33 24.61(12) 2_346 2_346 ?
O19 Gd2 Gd3 117.33(9) . 4_576 ?
O3 Gd2 Gd3 88.95(8) . 4_576 ?
O6 Gd2 Gd3 36.78(8) 4_576 4_576 ?
O18 Gd2 Gd3 136.30(10) . 4_576 ?
O5 Gd2 Gd3 146.34(10) . 4_576 ?
O13 Gd2 Gd3 80.51(10) 2_346 4_576 ?
O4 Gd2 Gd3 38.73(8) 4_576 4_576 ?
O2W Gd2 Gd3 87.44(10) . 4_576 ?
O14 Gd2 Gd3 40.15(8) 2_346 4_576 ?
C33 Gd2 Gd3 59.82(10) 2_346 4_576 ?
O19 Gd2 Gd1 169.69(9) . . ?
O3 Gd2 Gd1 36.87(8) . . ?
O6 Gd2 Gd1 34.81(8) 4_576 . ?
O18 Gd2 Gd1 85.20(10) . . ?
O5 Gd2 Gd1 112.77(9) . . ?
O13 Gd2 Gd1 113.86(11) 2_346 . ?
O4 Gd2 Gd1 102.02(8) 4_576 . ?
O2W Gd2 Gd1 96.97(10) . . ?
O14 Gd2 Gd1 71.59(7) 2_346 . ?
C33 Gd2 Gd1 93.48(11) 2_346 . ?
Gd3 Gd2 Gd1 64.916(15) 4_576 . ?
O8 Gd3 O17 97.59(13) 3_476 . ?
O8 Gd3 O3 142.71(12) 3_476 . ?
O17 Gd3 O3 96.60(13) . . ?
O8 Gd3 O6 88.25(12) 3_476 . ?
O17 Gd3 O6 144.83(12) . . ?
O3 Gd3 O6 99.44(12) . . ?
O8 Gd3 O12 82.15(13) 3_476 . ?
O17 Gd3 O12 74.13(12) . . ?
O3 Gd3 O12 68.94(12) . . ?
O6 Gd3 O12 140.99(11) . . ?
O8 Gd3 O4 138.90(13) 3_476 . ?
O17 Gd3 O4 84.26(13) . . ?
O3 Gd3 O4 76.77(12) . . ?
O6 Gd3 O4 69.41(12) . . ?
O12 Gd3 O4 136.44(12) . . ?
O8 Gd3 O14 72.65(13) 3_476 3_376 ?
O17 Gd3 O14 76.96(13) . 3_376 ?
O3 Gd3 O14 144.41(12) . 3_376 ?
O6 Gd3 O14 71.78(12) . 3_376 ?
O12 Gd3 O14 138.37(12) . 3_376 ?
O4 Gd3 O14 67.81(12) . 3_376 ?
O8 Gd3 O1 78.21(12) 3_476 4_575 ?
O17 Gd3 O1 140.70(12) . 4_575 ?
O3 Gd3 O1 69.09(11) . 4_575 ?
O6 Gd3 O1 74.46(11) . 4_575 ?
O12 Gd3 O1 66.59(11) . 4_575 ?
O4 Gd3 O1 124.41(11) . 4_575 ?
O14 Gd3 O1 135.49(12) 3_376 4_575 ?
O8 Gd3 Gd1 101.75(9) 3_476 . ?
O17 Gd3 Gd1 106.25(10) . . ?
O3 Gd3 Gd1 41.03(8) . . ?
O6 Gd3 Gd1 106.40(8) . . ?
O12 Gd3 Gd1 40.56(8) . . ?
O4 Gd3 Gd1 117.21(9) . . ?
O14 Gd3 Gd1 174.02(9) 3_376 . ?
O1 Gd3 Gd1 39.46(8) 4_575 . ?
O8 Gd3 Gd2 104.14(9) 3_476 4_575 ?
O17 Gd3 Gd2 108.27(10) . 4_575 ?
O3 Gd3 Gd2 103.79(9) . 4_575 ?
O6 Gd3 Gd2 37.33(8) . 4_575 ?
O12 Gd3 Gd2 172.69(8) . 4_575 ?
O4 Gd3 Gd2 38.86(8) . 4_575 ?
O14 Gd3 Gd2 48.47(9) 3_376 4_575 ?
O1 Gd3 Gd2 110.64(8) 4_575 4_575 ?
Gd1 Gd3 Gd2 133.05(2) . 4_575 ?
O2 C1 O1 128.2(5) . . ?
O2 C1 H1A 115.9 . . ?
O1 C1 H1A 115.9 . . ?
O5 C2 O4 127.7(5) . . ?
O5 C2 H2A 116.1 . . ?
O4 C2 H2A 116.1 . . ?
O20 C3 O19 127.7(5) . . ?
O20 C3 H3A 116.1 . . ?
O19 C3 H3A 116.1 . . ?
O11 C4 O12 120.6(4) . . ?
O11 C4 C5 121.4(5) . . ?
O12 C4 C5 117.8(5) . . ?
O11 C4 Gd1 61.9(3) . . ?
O12 C4 Gd1 59.9(2) . . ?
C5 C4 Gd1 163.9(4) . . ?
C10 C5 C6 118.1(5) . . ?
C10 C5 C4 118.4(5) . . ?
C6 C5 C4 123.5(5) . . ?
O10 C6 C7 124.0(5) . . ?
O10 C6 C5 116.3(5) . . ?
C7 C6 C5 119.6(5) . . ?
C6 C7 C8 122.4(5) . . ?
C6 C7 H7A 118.8 . . ?
C8 C7 H7A 118.8 . . ?
C7 C8 C9 117.8(5) . . ?
C7 C8 C11 121.9(5) . . ?
C9 C8 C11 120.3(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C5 C10 C9 122.1(5) . . ?
C5 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C11 C16 117.9(5) . . ?
C12 C11 C8 122.4(5) . . ?
C16 C11 C8 119.7(5) . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
O9 C13 C12 123.4(5) . . ?
O9 C13 C14 116.5(4) . . ?
C12 C13 C14 120.0(5) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 C17 117.0(5) . . ?
C13 C14 C17 124.1(5) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C11 120.6(5) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
O7 C17 O8 124.2(5) . . ?
O7 C17 C14 118.9(5) . . ?
O8 C17 C14 116.9(5) . . ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 H19A 109.5 . . ?
O10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O17 C20 O18 124.0(5) . . ?
O17 C20 C21 116.7(5) . . ?
O18 C20 C21 119.3(5) . . ?
C26 C21 C22 116.2(5) . . ?
C26 C21 C20 117.8(5) . . ?
C22 C21 C20 126.0(5) . . ?
O16 C22 C23 121.3(5) . . ?
O16 C22 C21 117.7(5) . . ?
C23 C22 C21 121.0(5) . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 C27 121.9(6) . . ?
C23 C24 C27 119.9(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 123.4(6) . . ?
C25 C26 H26A 118.3 . . ?
C21 C26 H26A 118.3 . . ?
C32 C27 C28 118.3(5) . . ?
C32 C27 C24 121.4(5) . . ?
C28 C27 C24 120.3(5) . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 O15 123.3(5) . . ?
C28 C29 C30 121.3(5) . . ?
O15 C29 C30 115.4(5) . . ?
C31 C30 C29 118.1(5) . . ?
C31 C30 C33 119.5(5) . . ?
C29 C30 C33 122.4(5) . . ?
C30 C31 C32 121.8(6) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C31 C32 C27 120.1(6) . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
O13 C33 O14 122.6(5) . . ?
O13 C33 C30 119.4(5) . . ?
O14 C33 C30 118.0(5) . . ?
O13 C33 Gd2 51.7(3) . 2_356 ?
O14 C33 Gd2 70.9(3) . 2_356 ?
C30 C33 Gd2 171.1(4) . 2_356 ?
O15 C34 H34A 109.5 . . ?
O15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O16 C35 H35A 109.5 . . ?
O16 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O16 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Gd1 O1W H1WA 112(4) . . ?
Gd1 O1W H1WB 135(4) . . ?
H1WA O1W H1WB 113(3) . . ?
Gd2 O2W H2WA 120(5) . . ?
Gd2 O2W H2WB 94(4) . . ?
H2WA O2W H2WB 120(4) . . ?
C1 O1 Gd1 125.4(3) . 4_576 ?
C1 O1 Gd3 133.5(4) . 4_576 ?
Gd1 O1 Gd3 99.76(12) 4_576 4_576 ?
C1 O2 Gd1 141.6(4) . . ?
Gd3 O3 Gd2 123.32(13) . . ?
Gd3 O3 Gd1 100.85(12) . . ?
Gd2 O3 Gd1 108.20(13) . . ?
C2 O4 Gd3 126.1(3) . . ?
C2 O4 Gd2 130.4(3) . 4_575 ?
Gd3 O4 Gd2 102.41(13) . 4_575 ?
C2 O5 Gd2 140.9(4) . . ?
Gd3 O6 Gd2 105.89(12) . 4_575 ?
Gd3 O6 Gd1 121.17(13) . 4_575 ?
Gd2 O6 Gd1 110.78(14) 4_575 4_575 ?
C17 O7 Gd1 127.8(3) . 2_456 ?
C17 O8 Gd3 132.8(3) . 3_476 ?
C13 O9 C18 119.0(4) . . ?
C6 O10 C19 119.4(4) . . ?
C4 O11 Gd1 92.3(3) . . ?
C4 O12 Gd3 158.4(3) . . ?
C4 O12 Gd1 93.6(3) . . ?
Gd3 O12 Gd1 99.75(12) . . ?
C33 O13 Gd2 104.9(3) . 2_356 ?
C33 O14 Gd3 135.6(4) . 3_376 ?
C33 O14 Gd2 84.5(3) . 2_356 ?
Gd3 O14 Gd2 91.37(12) 3_376 2_356 ?
C29 O15 C34 119.1(5) . . ?
C22 O16 C35 119.4(5) . . ?
C20 O17 Gd3 131.4(3) . . ?
C20 O18 Gd2 145.5(3) . . ?
C3 O19 Gd2 132.0(4) . . ?
C3 O20 Gd1 141.3(4) . 1_455 ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full 26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max 1.679
_refine_diff_density_min -1.688
_refine_diff_density_rms 0.199
#==============================================================================
data_wxz3
_database_code_depnum_ccdc_archive 'CCDC 791713'
#TrackingRef 'CCDC wxz-9,4,3.txt'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C35 H35 Dy3 O22, O '
_chemical_formula_sum 'C35 H35 Dy3 O23'
_chemical_formula_weight 1311.13
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P2(1)/c '
_symmetry_space_group_name_Hall '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 9.9881(10)
_cell_length_b 31.471(3)
_cell_length_c 12.2888(12)
_cell_angle_alpha 90.00
_cell_angle_beta 96.1470(10)
_cell_angle_gamma 90.00
_cell_volume 3840.6(7)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 32
_cell_measurement_theta_min 1.98
_cell_measurement_theta_max 26.38
_exptl_crystal_description Prism
_exptl_crystal_colour Colourless
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.268
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2508
_exptl_absorpt_coefficient_mu 5.871
_exptl_absorpt_correction_type empirical
_exptl_absorpt_correction_T_min 0.3583
_exptl_absorpt_correction_T_max 0.6509
_exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 20545
_diffrn_reflns_av_R_equivalents 0.0561
_diffrn_reflns_av_sigmaI/netI 0.0617
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -37
_diffrn_reflns_limit_k_max 37
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_theta_min 1.29
_diffrn_reflns_theta_max 25.00
_reflns_number_total 6696
_reflns_number_gt 5442
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method SHELXL
_refine_ls_extinction_coef 0.00149(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns 6696
_refine_ls_number_parameters 563
_refine_ls_number_restraints 78
_refine_ls_R_factor_all 0.0497
_refine_ls_R_factor_gt 0.0366
_refine_ls_wR_factor_ref 0.1021
_refine_ls_wR_factor_gt 0.0899
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_restrained_S_all 1.049
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.48444(4) 0.233427(11) 0.66344(3) 0.00956(12) Uani 1 1 d . . .
Dy2 Dy 0.87569(4) 0.226384(11) 0.64788(3) 0.00995(12) Uani 1 1 d . . .
Dy3 Dy 0.68444(4) 0.206960(11) 0.92745(3) 0.00919(12) Uani 1 1 d . . .
O1W O 0.2817(6) 0.2770(2) 0.6618(6) 0.0322(17) Uani 1 1 d D . .
H1WA H 0.222(6) 0.2573(18) 0.648(8) 0.048 Uiso 1 1 d D . .
H1WB H 0.249(8) 0.3014(13) 0.675(8) 0.048 Uiso 1 1 d D . .
O2W O 0.8720(6) 0.16799(18) 0.5105(5) 0.0218(14) Uani 1 1 d D . .
H2WA H 0.892(8) 0.1483(18) 0.557(5) 0.033 Uiso 1 1 d D . .
H2WB H 0.814(7) 0.163(2) 0.457(5) 0.033 Uiso 1 1 d D . .
O3W O 0.6244(6) 0.16095(19) 0.3922(5) 0.0251(15) Uani 1 1 d . . .
O1 O 0.4729(5) 0.25730(17) 0.3543(4) 0.0130(12) Uani 1 1 d . . .
O2 O 0.3638(6) 0.2329(2) 0.4910(5) 0.0268(16) Uani 1 1 d . . .
O3 O 0.7113(5) 0.24395(16) 0.7655(4) 0.0116(12) Uani 1 1 d . . .
O4 O 0.8968(5) 0.24246(17) 0.9692(4) 0.0153(13) Uani 1 1 d . . .
O5 O 1.0053(6) 0.22500(18) 0.8255(4) 0.0179(14) Uani 1 1 d . . .
O6 O 0.6615(5) 0.26481(15) 1.0454(4) 0.0104(12) Uani 1 1 d . . .
O7 O 0.4756(6) 0.66038(16) 0.9058(5) 0.0165(13) Uani 1 1 d U . .
O8 O 0.4332(5) 0.67145(16) 0.7293(4) 0.0145(12) Uani 1 1 d . . .
O9 O 0.3685(7) 0.58322(18) 0.9539(5) 0.0290(16) Uani 1 1 d . . .
O10 O 0.3404(6) 0.36246(18) 0.7682(5) 0.0203(14) Uani 1 1 d . . .
O11 O 0.5250(5) 0.30747(17) 0.6868(4) 0.0131(12) Uani 1 1 d . . .
O12 O 0.5255(5) 0.32942(17) 0.5149(4) 0.0148(12) Uani 1 1 d . . .
O13 O 1.1835(6) 0.64943(17) 0.6066(4) 0.0169(13) Uani 1 1 d . . .
O14 O 1.1454(6) 0.65680(17) 0.7816(5) 0.0181(13) Uani 1 1 d . . .
O15 O 1.0220(7) 0.5913(2) 0.8679(5) 0.0318(17) Uani 1 1 d . . .
O16 O 1.1189(6) 0.35462(18) 0.5424(5) 0.0288(16) Uani 1 1 d . . .
O17 O 0.9916(6) 0.29335(18) 0.6833(5) 0.0251(15) Uani 1 1 d . . .
O18 O 0.7912(6) 0.31316(18) 0.6070(4) 0.0194(14) Uani 1 1 d . . .
O19 O 0.0984(5) 0.21116(18) 0.6258(5) 0.0195(14) Uani 1 1 d . . .
O20 O 0.3009(5) 0.18775(18) 0.6948(5) 0.0177(13) Uani 1 1 d . . .
C1 C 0.3697(8) 0.2452(3) 0.3969(7) 0.020(2) Uani 1 1 d . . .
H1A H 0.2888 0.2458 0.3517 0.025 Uiso 1 1 calc R . .
C2 C 1.0015(8) 0.2388(3) 0.9185(7) 0.0157(19) Uani 1 1 d U . .
H2A H 1.0829 0.2474 0.9559 0.019 Uiso 1 1 calc R . .
C3 C 0.1772(9) 0.1842(3) 0.6706(7) 0.022(2) Uani 1 1 d . . .
H3A H 0.1393 0.1585 0.6880 0.026 Uiso 1 1 calc R . .
C4 C 0.5164(8) 0.3360(3) 0.6146(6) 0.0133(18) Uani 1 1 d U . .
C5 C 0.5001(8) 0.3812(2) 0.6500(6) 0.0114(17) Uani 1 1 d . . .
C6 C 0.4137(8) 0.3940(3) 0.7286(6) 0.0149(18) Uani 1 1 d . . .
C7 C 0.4038(8) 0.4371(3) 0.7539(6) 0.0168(19) Uani 1 1 d . . .
H7A H 0.3432 0.4455 0.8021 0.020 Uiso 1 1 calc R . .
C8 C 0.4817(8) 0.4674(3) 0.7092(7) 0.0177(19) Uani 1 1 d . . .
C9 C 0.5692(9) 0.4543(3) 0.6321(7) 0.020(2) Uani 1 1 d . . .
H9A H 0.6228 0.4741 0.6010 0.024 Uiso 1 1 calc R . .
C10 C 0.5742(8) 0.4124(3) 0.6037(7) 0.019(2) Uani 1 1 d . . .
H10A H 0.6297 0.4044 0.5511 0.023 Uiso 1 1 calc R . .
C11 C 0.4721(8) 0.5130(3) 0.7373(7) 0.019(2) Uani 1 1 d . . .
C12 C 0.4246(8) 0.5261(3) 0.8351(7) 0.019(2) Uani 1 1 d . . .
H12A H 0.3995 0.5057 0.8838 0.023 Uiso 1 1 calc R . .
C13 C 0.4140(8) 0.5684(2) 0.8608(7) 0.0147(18) Uani 1 1 d . . .
C14 C 0.4538(8) 0.5999(3) 0.7873(6) 0.0148(18) Uani 1 1 d . . .
C15 C 0.4993(9) 0.5871(3) 0.6904(7) 0.0180(19) Uani 1 1 d . . .
H15A H 0.5251 0.6073 0.6414 0.022 Uiso 1 1 calc R . .
C16 C 0.5069(9) 0.5441(3) 0.6657(7) 0.020(2) Uani 1 1 d . . .
H16A H 0.5361 0.5360 0.5994 0.025 Uiso 1 1 calc R . .
C17 C 0.4517(8) 0.6464(2) 0.8131(7) 0.0125(18) Uani 1 1 d . . .
C18 C 0.3104(10) 0.5536(3) 1.0220(7) 0.029(2) Uani 1 1 d U . .
H18A H 0.2828 0.5681 1.0847 0.043 Uiso 1 1 calc R . .
H18B H 0.3755 0.5322 1.0456 0.043 Uiso 1 1 calc R . .
H18C H 0.2335 0.5406 0.9818 0.043 Uiso 1 1 calc R . .
C19 C 0.2648(10) 0.3728(3) 0.8580(7) 0.031(2) Uani 1 1 d U . .
H19A H 0.2172 0.3481 0.8786 0.046 Uiso 1 1 calc R . .
H19B H 0.2015 0.3950 0.8361 0.046 Uiso 1 1 calc R . .
H19C H 0.3252 0.3823 0.9192 0.046 Uiso 1 1 calc R . .
C20 C 0.9095(8) 0.3212(2) 0.6481(6) 0.0141(18) Uani 1 1 d U . .
C21 C 0.9514(8) 0.3677(3) 0.6573(7) 0.0156(18) Uani 1 1 d U . .
C22 C 1.0563(8) 0.3838(3) 0.6027(7) 0.020(2) Uani 1 1 d . . .
C23 C 1.0901(8) 0.4261(3) 0.6132(7) 0.020(2) Uani 1 1 d . . .
H23A H 1.1599 0.4366 0.5764 0.024 Uiso 1 1 calc R . .
C24 C 1.0232(9) 0.4535(3) 0.6768(7) 0.019(2) Uani 1 1 d . . .
C25 C 0.9175(9) 0.4373(3) 0.7289(7) 0.022(2) Uani 1 1 d . . .
H25A H 0.8696 0.4555 0.7702 0.027 Uiso 1 1 calc R . .
C26 C 0.8815(9) 0.3948(3) 0.7211(7) 0.023(2) Uani 1 1 d . . .
H26A H 0.8117 0.3845 0.7580 0.028 Uiso 1 1 calc R . .
C27 C 1.0572(8) 0.5004(3) 0.6847(7) 0.019(2) Uani 1 1 d . . .
C28 C 1.0251(9) 0.5241(3) 0.7736(7) 0.019(2) Uani 1 1 d . . .
H28A H 0.9842 0.5109 0.8291 0.023 Uiso 1 1 calc R . .
C29 C 1.0533(8) 0.5674(3) 0.7806(7) 0.019(2) Uani 1 1 d . . .
C30 C 1.1147(8) 0.5880(2) 0.6978(7) 0.0152(18) Uani 1 1 d U . .
C31 C 1.1440(8) 0.5638(3) 0.6099(7) 0.0169(19) Uani 1 1 d . . .
H31A H 1.1824 0.5771 0.5533 0.020 Uiso 1 1 calc R . .
C32 C 1.1194(8) 0.5208(3) 0.6014(7) 0.020(2) Uani 1 1 d . . .
H32A H 1.1434 0.5056 0.5416 0.024 Uiso 1 1 calc R . .
C33 C 1.1492(8) 0.6350(2) 0.6976(7) 0.0120(17) Uani 1 1 d U . .
C34 C 0.9345(12) 0.5735(3) 0.9391(9) 0.047(3) Uani 1 1 d U . .
H34A H 0.9211 0.5935 0.9960 0.071 Uiso 1 1 calc R . .
H34B H 0.9737 0.5480 0.9712 0.071 Uiso 1 1 calc R . .
H34C H 0.8495 0.5670 0.8985 0.071 Uiso 1 1 calc R . .
C35 C 1.1988(9) 0.3704(3) 0.4614(7) 0.024(2) Uani 1 1 d . . .
H35A H 1.2370 0.3469 0.4254 0.036 Uiso 1 1 calc R . .
H35B H 1.2698 0.3879 0.4958 0.036 Uiso 1 1 calc R . .
H35C H 1.1433 0.3868 0.4085 0.036 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Dy1 0.0099(2) 0.0094(2) 0.0092(2) 0.00094(15) -0.00006(15) -0.00024(14)
Dy2 0.0084(2) 0.0118(2) 0.0094(2) 0.00083(15) -0.00003(15) 0.00043(15)
Dy3 0.0103(2) 0.0084(2) 0.0087(2) -0.00013(15) 0.00039(15) 0.00033(14)
O1W 0.015(3) 0.018(3) 0.062(5) 0.011(4) -0.002(3) -0.002(3)
O2W 0.032(4) 0.020(3) 0.012(4) 0.002(3) -0.003(3) 0.004(3)
O3W 0.030(4) 0.030(4) 0.015(3) 0.005(3) 0.002(3) 0.001(3)
O1 0.008(3) 0.019(3) 0.011(3) 0.003(2) 0.000(2) -0.004(2)
O2 0.010(3) 0.055(5) 0.015(4) 0.014(3) 0.001(3) -0.005(3)
O3 0.008(3) 0.013(3) 0.014(3) 0.004(2) 0.002(2) 0.002(2)
O4 0.012(3) 0.019(3) 0.016(3) -0.005(3) 0.005(2) -0.001(2)
O5 0.016(3) 0.029(3) 0.008(3) -0.003(3) 0.000(3) 0.004(3)
O6 0.006(3) 0.011(3) 0.014(3) 0.000(2) 0.002(2) -0.002(2)
O7 0.026(3) 0.009(3) 0.014(3) -0.007(2) 0.004(2) -0.002(2)
O8 0.012(3) 0.008(3) 0.023(3) 0.001(3) 0.002(2) -0.003(2)
O9 0.054(5) 0.017(3) 0.019(4) 0.002(3) 0.018(3) -0.003(3)
O10 0.023(3) 0.019(3) 0.021(3) -0.001(3) 0.011(3) 0.000(3)
O11 0.021(3) 0.013(3) 0.006(3) 0.002(2) 0.003(2) 0.001(2)
O12 0.018(3) 0.016(3) 0.011(3) 0.001(2) -0.001(2) 0.007(2)
O13 0.022(3) 0.016(3) 0.012(3) -0.002(2) 0.000(3) -0.004(3)
O14 0.020(3) 0.013(3) 0.022(3) 0.000(3) 0.006(3) -0.007(2)
O15 0.051(5) 0.025(4) 0.023(4) -0.013(3) 0.021(3) -0.010(3)
O16 0.034(4) 0.018(3) 0.037(4) -0.003(3) 0.018(3) -0.005(3)
O17 0.029(4) 0.014(3) 0.029(4) -0.002(3) -0.011(3) -0.002(3)
O18 0.022(3) 0.024(3) 0.013(3) -0.010(3) 0.006(3) -0.008(3)
O19 0.010(3) 0.025(3) 0.025(4) 0.000(3) 0.007(3) 0.007(3)
O20 0.007(3) 0.022(3) 0.024(4) 0.004(3) 0.000(3) -0.003(2)
C1 0.011(5) 0.035(5) 0.014(5) 0.005(4) -0.006(4) -0.003(4)
C2 0.013(4) 0.022(4) 0.011(4) -0.002(3) -0.005(3) -0.002(3)
C3 0.023(5) 0.011(4) 0.031(6) -0.005(4) 0.005(4) -0.005(4)
C4 0.012(4) 0.021(4) 0.006(4) -0.002(3) 0.001(3) 0.000(3)
C5 0.013(4) 0.010(4) 0.011(4) 0.002(3) -0.004(3) 0.002(3)
C6 0.021(5) 0.017(4) 0.006(4) -0.001(3) 0.001(4) 0.000(4)
C7 0.020(5) 0.019(4) 0.011(5) 0.003(4) 0.001(4) 0.003(4)
C8 0.020(5) 0.017(4) 0.015(5) 0.003(4) -0.003(4) 0.003(4)
C9 0.027(5) 0.014(4) 0.020(5) -0.001(4) 0.009(4) -0.005(4)
C10 0.017(5) 0.018(4) 0.022(5) -0.003(4) 0.003(4) 0.000(4)
C11 0.018(5) 0.012(4) 0.026(5) -0.006(4) 0.001(4) 0.004(3)
C12 0.023(5) 0.020(5) 0.015(5) 0.007(4) 0.002(4) -0.003(4)
C13 0.015(5) 0.013(4) 0.016(5) 0.000(4) -0.001(4) 0.002(3)
C14 0.019(5) 0.013(4) 0.012(5) -0.001(3) 0.000(4) 0.003(3)
C15 0.035(5) 0.010(4) 0.009(4) 0.000(3) 0.003(4) 0.000(4)
C16 0.030(5) 0.015(4) 0.017(5) -0.002(4) 0.003(4) -0.001(4)
C17 0.007(4) 0.013(4) 0.017(5) 0.000(4) 0.002(3) -0.002(3)
C18 0.041(5) 0.028(4) 0.018(4) 0.005(4) 0.009(4) 0.002(4)
C19 0.034(5) 0.031(5) 0.030(5) 0.001(4) 0.017(4) 0.005(4)
C20 0.019(4) 0.009(4) 0.013(4) -0.002(3) -0.004(3) -0.002(3)
C21 0.010(4) 0.017(4) 0.018(4) 0.001(3) -0.005(3) -0.003(3)
C22 0.017(5) 0.018(5) 0.024(5) -0.002(4) -0.004(4) 0.000(4)
C23 0.018(5) 0.020(5) 0.021(5) -0.002(4) 0.001(4) -0.004(4)
C24 0.027(5) 0.013(4) 0.018(5) 0.007(4) 0.001(4) 0.002(4)
C25 0.022(5) 0.014(4) 0.031(6) -0.005(4) 0.005(4) 0.000(4)
C26 0.024(5) 0.023(5) 0.023(5) -0.003(4) 0.005(4) -0.008(4)
C27 0.010(4) 0.015(4) 0.031(5) 0.006(4) -0.002(4) -0.001(3)
C28 0.028(5) 0.019(5) 0.011(5) -0.002(4) 0.005(4) -0.006(4)
C29 0.020(5) 0.015(4) 0.023(5) 0.000(4) 0.004(4) 0.004(4)
C30 0.018(4) 0.013(4) 0.013(4) -0.007(3) -0.004(3) -0.004(3)
C31 0.016(5) 0.018(4) 0.016(5) 0.003(4) -0.001(4) -0.004(4)
C32 0.023(5) 0.012(4) 0.023(5) -0.004(4) -0.002(4) -0.002(4)
C33 0.005(3) 0.012(3) 0.018(4) 0.001(3) -0.004(3) 0.000(3)
C34 0.060(6) 0.042(5) 0.045(6) -0.002(5) 0.030(5) -0.005(5)
C35 0.027(5) 0.023(5) 0.022(5) 0.002(4) 0.008(4) 0.003(4)
_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 O2 2.323(6) . ?
Dy1 O11 2.377(5) . ?
Dy1 O1 2.378(5) 4_566 ?
Dy1 O20 2.393(5) . ?
Dy1 O6 2.405(5) 4_565 ?
Dy1 O1W 2.443(6) . ?
Dy1 O8 2.447(5) 2_646 ?
Dy1 O3 2.492(5) . ?
Dy1 O7 2.498(5) 2_646 ?
Dy1 C17 2.820(8) 2_646 ?
Dy1 Dy3 3.7178(6) . ?
Dy1 Dy2 3.9392(6) . ?
Dy2 O19 2.320(5) 1_655 ?
Dy2 O3 2.366(5) . ?
Dy2 O14 2.373(5) 2_746 ?
Dy2 O6 2.379(5) 4_565 ?
Dy2 O5 2.416(6) . ?
Dy2 O17 2.421(6) . ?
Dy2 O4 2.434(5) 4_565 ?
Dy2 O2W 2.493(6) . ?
Dy2 O18 2.886(6) . ?
Dy2 C20 3.002(8) . ?
Dy2 Dy3 3.7788(6) 4_565 ?
Dy3 O13 2.305(5) 2_746 ?
Dy3 O12 2.313(5) 4_566 ?
Dy3 O3 2.345(5) . ?
Dy3 O6 2.353(5) . ?
Dy3 O4 2.403(5) . ?
Dy3 O8 2.419(5) 2_646 ?
Dy3 O18 2.429(5) 4_566 ?
Dy3 O1 2.476(5) 4_566 ?
Dy3 Dy2 3.7788(6) 4_566 ?
O1W H1WA 0.86(2) . ?
O1W H1WB 0.86(2) . ?
O2W H2WA 0.85(2) . ?
O2W H2WB 0.84(2) . ?
O1 C1 1.264(9) . ?
O1 Dy1 2.378(5) 4_565 ?
O1 Dy3 2.476(5) 4_565 ?
O2 C1 1.227(10) . ?
O4 C2 1.279(9) . ?
O4 Dy2 2.434(5) 4_566 ?
O5 C2 1.226(9) . ?
O6 Dy2 2.379(5) 4_566 ?
O6 Dy1 2.405(5) 4_566 ?
O7 C17 1.221(9) . ?
O7 Dy1 2.498(5) 2_656 ?
O8 C17 1.295(9) . ?
O8 Dy3 2.419(5) 2_656 ?
O8 Dy1 2.447(5) 2_656 ?
O9 C13 1.357(9) . ?
O9 C18 1.418(10) . ?
O10 C6 1.355(9) . ?
O10 C19 1.440(9) . ?
O11 C4 1.259(9) . ?
O12 C4 1.255(9) . ?
O12 Dy3 2.313(5) 4_565 ?
O13 C33 1.287(9) . ?
O13 Dy3 2.305(5) 2_756 ?
O14 C33 1.243(9) . ?
O14 Dy2 2.373(5) 2_756 ?
O15 C29 1.373(10) . ?
O15 C34 1.417(11) . ?
O16 C22 1.371(10) . ?
O16 C35 1.430(9) . ?
O17 C20 1.245(10) . ?
O18 C20 1.260(9) . ?
O18 Dy3 2.429(5) 4_565 ?
O19 C3 1.244(10) . ?
O19 Dy2 2.320(5) 1_455 ?
O20 C3 1.244(10) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.501(11) . ?
C5 C10 1.387(11) . ?
C5 C6 1.420(10) . ?
C6 C7 1.397(11) . ?
C7 C8 1.383(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.417(11) . ?
C8 C11 1.479(11) . ?
C9 C10 1.366(11) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.386(11) . ?
C11 C12 1.401(11) . ?
C12 C13 1.376(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.425(11) . ?
C14 C15 1.380(11) . ?
C14 C17 1.497(11) . ?
C15 C16 1.391(11) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 Dy1 2.820(8) 2_656 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.524(11) . ?
C21 C26 1.395(12) . ?
C21 C22 1.398(11) . ?
C22 C23 1.377(11) . ?
C23 C24 1.383(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.388(11) . ?
C24 C27 1.515(11) . ?
C25 C26 1.385(11) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.389(11) . ?
C27 C32 1.409(11) . ?
C28 C29 1.394(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.402(11) . ?
C30 C31 1.380(11) . ?
C30 C33 1.518(11) . ?
C31 C32 1.375(11) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O11 100.5(2) . . ?
O2 Dy1 O1 145.61(19) . 4_566 ?
O11 Dy1 O1 77.66(18) . 4_566 ?
O2 Dy1 O20 79.1(2) . . ?
O11 Dy1 O20 133.88(18) . . ?
O1 Dy1 O20 78.24(19) 4_566 . ?
O2 Dy1 O6 78.06(19) . 4_565 ?
O11 Dy1 O6 85.60(17) . 4_565 ?
O1 Dy1 O6 135.10(18) 4_566 4_565 ?
O20 Dy1 O6 137.42(18) . 4_565 ?
O2 Dy1 O1W 69.4(2) . . ?
O11 Dy1 O1W 65.3(2) . . ?
O1 Dy1 O1W 79.2(2) 4_566 . ?
O20 Dy1 O1W 71.9(2) . . ?
O6 Dy1 O1W 130.1(2) 4_565 . ?
O2 Dy1 O8 126.7(2) . 2_646 ?
O11 Dy1 O8 132.30(18) . 2_646 ?
O1 Dy1 O8 67.39(18) 4_566 2_646 ?
O20 Dy1 O8 69.75(18) . 2_646 ?
O6 Dy1 O8 96.71(17) 4_565 2_646 ?
O1W Dy1 O8 133.0(2) . 2_646 ?
O2 Dy1 O3 144.59(18) . . ?
O11 Dy1 O3 71.02(18) . . ?
O1 Dy1 O3 67.97(17) 4_566 . ?
O20 Dy1 O3 132.06(18) . . ?
O6 Dy1 O3 67.21(17) 4_565 . ?
O1W Dy1 O3 129.6(2) . . ?
O8 Dy1 O3 66.38(17) 2_646 . ?
O2 Dy1 O7 76.7(2) . 2_646 ?
O11 Dy1 O7 155.74(17) . 2_646 ?
O1 Dy1 O7 118.37(18) 4_566 2_646 ?
O20 Dy1 O7 69.82(18) . 2_646 ?
O6 Dy1 O7 70.20(17) 4_565 2_646 ?
O1W Dy1 O7 132.5(2) . 2_646 ?
O8 Dy1 O7 52.64(18) 2_646 2_646 ?
O3 Dy1 O7 97.11(18) . 2_646 ?
O2 Dy1 C17 100.1(2) . 2_646 ?
O11 Dy1 C17 154.9(2) . 2_646 ?
O1 Dy1 C17 93.0(2) 4_566 2_646 ?
O20 Dy1 C17 64.5(2) . 2_646 ?
O6 Dy1 C17 84.91(19) 4_565 2_646 ?
O1W Dy1 C17 136.4(2) . 2_646 ?
O8 Dy1 C17 27.3(2) 2_646 2_646 ?
O3 Dy1 C17 83.9(2) . 2_646 ?
O7 Dy1 C17 25.6(2) 2_646 2_646 ?
O2 Dy1 Dy3 166.48(16) . . ?
O11 Dy1 Dy3 92.60(13) . . ?
O1 Dy1 Dy3 41.00(12) 4_566 . ?
O20 Dy1 Dy3 94.27(13) . . ?
O6 Dy1 Dy3 99.81(13) 4_565 . ?
O1W Dy1 Dy3 120.03(18) . . ?
O8 Dy1 Dy3 39.91(13) 2_646 . ?
O3 Dy1 Dy3 38.35(12) . . ?
O7 Dy1 Dy3 90.03(13) 2_646 . ?
C17 Dy1 Dy3 66.33(17) 2_646 . ?
O2 Dy1 Dy2 112.07(14) . . ?
O11 Dy1 Dy2 84.47(13) . . ?
O1 Dy1 Dy2 102.00(13) 4_566 . ?
O20 Dy1 Dy2 139.03(13) . . ?
O6 Dy1 Dy2 34.37(13) 4_565 . ?
O1W Dy1 Dy2 148.97(14) . . ?
O8 Dy1 Dy2 72.73(12) 2_646 . ?
O3 Dy1 Dy2 34.76(12) . . ?
O7 Dy1 Dy2 74.70(13) 2_646 . ?
C17 Dy1 Dy2 74.67(15) 2_646 . ?
Dy3 Dy1 Dy2 65.582(11) . . ?
O19 Dy2 O3 148.91(19) 1_655 . ?
O19 Dy2 O14 88.61(19) 1_655 2_746 ?
O3 Dy2 O14 84.14(18) . 2_746 ?
O19 Dy2 O6 141.38(19) 1_655 4_565 ?
O3 Dy2 O6 69.69(18) . 4_565 ?
O14 Dy2 O6 101.01(18) 2_746 4_565 ?
O19 Dy2 O5 70.97(19) 1_655 . ?
O3 Dy2 O5 78.00(18) . . ?
O14 Dy2 O5 73.3(2) 2_746 . ?
O6 Dy2 O5 147.64(18) 4_565 . ?
O19 Dy2 O17 75.8(2) 1_655 . ?
O3 Dy2 O17 92.1(2) . . ?
O14 Dy2 O17 142.9(2) 2_746 . ?
O6 Dy2 O17 112.28(18) 4_565 . ?
O5 Dy2 O17 69.7(2) . . ?
O19 Dy2 O4 78.54(19) 1_655 4_565 ?
O3 Dy2 O4 126.13(18) . 4_565 ?
O14 Dy2 O4 136.12(19) 2_746 4_565 ?
O6 Dy2 O4 68.61(18) 4_565 4_565 ?
O5 Dy2 O4 137.09(19) . 4_565 ?
O17 Dy2 O4 74.1(2) . 4_565 ?
O19 Dy2 O2W 73.4(2) 1_655 . ?
O3 Dy2 O2W 128.68(19) . . ?
O14 Dy2 O2W 64.64(18) 2_746 . ?
O6 Dy2 O2W 77.29(19) 4_565 . ?
O5 Dy2 O2W 124.49(19) . . ?
O17 Dy2 O2W 137.3(2) . . ?
O4 Dy2 O2W 71.48(18) 4_565 . ?
O19 Dy2 O18 116.18(18) 1_655 . ?
O3 Dy2 O18 71.12(16) . . ?
O14 Dy2 O18 154.30(17) 2_746 . ?
O6 Dy2 O18 64.42(16) 4_565 . ?
O5 Dy2 O18 107.03(17) . . ?
O17 Dy2 O18 48.17(18) . . ?
O4 Dy2 O18 60.91(16) 4_565 . ?
O2W Dy2 O18 126.62(17) . . ?
O19 Dy2 C20 95.5(2) 1_655 . ?
O3 Dy2 C20 81.5(2) . . ?
O14 Dy2 C20 158.6(2) 2_746 . ?
O6 Dy2 C20 88.8(2) 4_565 . ?
O5 Dy2 C20 88.2(2) . . ?
O17 Dy2 C20 23.6(2) . . ?
O4 Dy2 C20 65.2(2) 4_565 . ?
O2W Dy2 C20 136.6(2) . . ?
O18 Dy2 C20 24.60(18) . . ?
O19 Dy2 Dy3 116.65(14) 1_655 4_565 ?
O3 Dy2 Dy3 88.72(13) . 4_565 ?
O14 Dy2 Dy3 135.75(14) 2_746 4_565 ?
O6 Dy2 Dy3 36.78(12) 4_565 4_565 ?
O5 Dy2 Dy3 146.99(13) . 4_565 ?
O17 Dy2 Dy3 80.84(14) . 4_565 ?
O4 Dy2 Dy3 38.34(13) 4_565 4_565 ?
O2W Dy2 Dy3 87.36(13) . 4_565 ?
O18 Dy2 Dy3 40.01(11) . 4_565 ?
C20 Dy2 Dy3 59.82(16) . 4_565 ?
O19 Dy2 Dy1 170.43(15) 1_655 . ?
O3 Dy2 Dy1 36.91(13) . . ?
O14 Dy2 Dy1 84.66(13) 2_746 . ?
O6 Dy2 Dy1 34.80(12) 4_565 . ?
O5 Dy2 Dy1 113.31(13) . . ?
O17 Dy2 Dy1 113.58(15) . . ?
O4 Dy2 Dy1 101.72(13) 4_565 . ?
O2W Dy2 Dy1 97.55(14) . . ?
O18 Dy2 Dy1 71.47(11) . . ?
C20 Dy2 Dy1 93.21(16) . . ?
Dy3 Dy2 Dy1 64.887(10) 4_565 . ?
O13 Dy3 O12 97.48(19) 2_746 4_566 ?
O13 Dy3 O3 96.66(18) 2_746 . ?
O12 Dy3 O3 141.86(19) 4_566 . ?
O13 Dy3 O6 144.58(19) 2_746 . ?
O12 Dy3 O6 88.84(18) 4_566 . ?
O3 Dy3 O6 99.56(18) . . ?
O13 Dy3 O4 83.97(19) 2_746 . ?
O12 Dy3 O4 139.85(18) 4_566 . ?
O3 Dy3 O4 76.82(19) . . ?
O6 Dy3 O4 69.55(17) . . ?
O13 Dy3 O8 74.40(18) 2_746 2_646 ?
O12 Dy3 O8 80.94(18) 4_566 2_646 ?
O3 Dy3 O8 69.13(18) . 2_646 ?
O6 Dy3 O8 140.95(17) . 2_646 ?
O4 Dy3 O8 136.63(17) . 2_646 ?
O13 Dy3 O18 75.89(19) 2_746 4_566 ?
O12 Dy3 O18 72.86(19) 4_566 4_566 ?
O3 Dy3 O18 145.17(19) . 4_566 ?
O6 Dy3 O18 72.81(19) . 4_566 ?
O4 Dy3 O18 68.63(19) . 4_566 ?
O8 Dy3 O18 136.97(19) 2_646 4_566 ?
O13 Dy3 O1 140.68(19) 2_746 4_566 ?
O12 Dy3 O1 78.01(18) 4_566 4_566 ?
O3 Dy3 O1 68.73(17) . 4_566 ?
O6 Dy3 O1 74.74(18) . 4_566 ?
O4 Dy3 O1 124.44(18) . 4_566 ?
O8 Dy3 O1 66.30(17) 2_646 4_566 ?
O18 Dy3 O1 136.28(17) 4_566 4_566 ?
O13 Dy3 Dy1 106.38(14) 2_746 . ?
O12 Dy3 Dy1 100.67(13) 4_566 . ?
O3 Dy3 Dy1 41.24(13) . . ?
O6 Dy3 Dy1 106.59(13) . . ?
O4 Dy3 Dy1 117.50(13) . . ?
O8 Dy3 Dy1 40.46(12) 2_646 . ?
O18 Dy3 Dy1 173.46(13) 4_566 . ?
O1 Dy3 Dy1 39.06(12) 4_566 . ?
O13 Dy3 Dy2 108.13(14) 2_746 4_566 ?
O12 Dy3 Dy2 105.12(13) 4_566 4_566 ?
O3 Dy3 Dy2 103.75(13) . 4_566 ?
O6 Dy3 Dy2 37.26(13) . 4_566 ?
O4 Dy3 Dy2 38.92(12) . 4_566 ?
O8 Dy3 Dy2 172.82(12) 2_646 4_566 ?
O18 Dy3 Dy2 49.80(14) 4_566 4_566 ?
O1 Dy3 Dy2 110.76(12) 4_566 4_566 ?
Dy1 Dy3 Dy2 133.184(14) . 4_566 ?
Dy1 O1W H1WA 99(6) . . ?
Dy1 O1W H1WB 146(6) . . ?
H1WA O1W H1WB 115(4) . . ?
Dy2 O2W H2WA 96(6) . . ?
Dy2 O2W H2WB 129(6) . . ?
H2WA O2W H2WB 119(4) . . ?
C1 O1 Dy1 125.0(5) . 4_565 ?
C1 O1 Dy3 133.5(5) . 4_565 ?
Dy1 O1 Dy3 99.94(18) 4_565 4_565 ?
C1 O2 Dy1 141.7(6) . . ?
Dy3 O3 Dy2 123.5(2) . . ?
Dy3 O3 Dy1 100.40(18) . . ?
Dy2 O3 Dy1 108.3(2) . . ?
C2 O4 Dy3 127.0(5) . . ?
C2 O4 Dy2 129.1(5) . 4_566 ?
Dy3 O4 Dy2 102.73(19) . 4_566 ?
C2 O5 Dy2 140.2(5) . . ?
Dy3 O6 Dy2 105.96(19) . 4_566 ?
Dy3 O6 Dy1 121.0(2) . 4_566 ?
Dy2 O6 Dy1 110.8(2) 4_566 4_566 ?
C17 O7 Dy1 92.1(5) . 2_656 ?
C17 O8 Dy3 158.5(5) . 2_656 ?
C17 O8 Dy1 92.6(5) . 2_656 ?
Dy3 O8 Dy1 99.64(18) 2_656 2_656 ?
C13 O9 C18 117.9(7) . . ?
C6 O10 C19 117.3(6) . . ?
C4 O11 Dy1 128.0(5) . . ?
C4 O12 Dy3 131.3(5) . 4_565 ?
C33 O13 Dy3 130.2(5) . 2_756 ?
C33 O14 Dy2 145.5(5) . 2_756 ?
C29 O15 C34 118.3(7) . . ?
C22 O16 C35 117.7(7) . . ?
C20 O17 Dy2 105.4(5) . . ?
C20 O18 Dy3 135.9(5) . 4_565 ?
C20 O18 Dy2 82.9(5) . . ?
Dy3 O18 Dy2 90.19(17) 4_565 . ?
C3 O19 Dy2 131.2(6) . 1_455 ?
C3 O20 Dy1 140.6(6) . . ?
O2 C1 O1 127.5(8) . . ?
O2 C1 H1A 116.2 . . ?
O1 C1 H1A 116.2 . . ?
O5 C2 O4 126.5(8) . . ?
O5 C2 H2A 116.7 . . ?
O4 C2 H2A 116.7 . . ?
O19 C3 O20 127.6(8) . . ?
O19 C3 H3A 116.2 . . ?
O20 C3 H3A 116.2 . . ?
O12 C4 O11 124.3(7) . . ?
O12 C4 C5 117.5(7) . . ?
O11 C4 C5 118.2(7) . . ?
C10 C5 C6 117.9(7) . . ?
C10 C5 C4 118.2(7) . . ?
C6 C5 C4 124.0(7) . . ?
O10 C6 C7 125.2(7) . . ?
O10 C6 C5 115.3(7) . . ?
C7 C6 C5 119.3(7) . . ?
C8 C7 C6 121.7(8) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C9 118.5(8) . . ?
C7 C8 C11 121.5(8) . . ?
C9 C8 C11 119.9(7) . . ?
C10 C9 C8 119.6(8) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C5 122.9(8) . . ?
C9 C10 H10A 118.6 . . ?
C5 C10 H10A 118.6 . . ?
C16 C11 C12 117.8(7) . . ?
C16 C11 C8 120.7(7) . . ?
C12 C11 C8 121.5(8) . . ?
C13 C12 C11 121.6(8) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
O9 C13 C12 124.5(7) . . ?
O9 C13 C14 115.9(7) . . ?
C12 C13 C14 119.6(7) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 C17 118.8(7) . . ?
C13 C14 C17 122.3(7) . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 121.8(8) . . ?
C11 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
O7 C17 O8 121.3(7) . . ?
O7 C17 C14 122.9(7) . . ?
O8 C17 C14 115.5(7) . . ?
O7 C17 Dy1 62.3(4) . 2_656 ?
O8 C17 Dy1 60.1(4) . 2_656 ?
C14 C17 Dy1 164.2(5) . 2_656 ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O10 C19 H19A 109.5 . . ?
O10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O17 C20 O18 123.5(7) . . ?
O17 C20 C21 119.0(7) . . ?
O18 C20 C21 117.4(7) . . ?
O17 C20 Dy2 51.0(4) . . ?
O18 C20 Dy2 72.5(4) . . ?
C21 C20 Dy2 170.0(6) . . ?
C26 C21 C22 119.7(8) . . ?
C26 C21 C20 118.6(7) . . ?
C22 C21 C20 121.7(7) . . ?
O16 C22 C23 125.2(8) . . ?
O16 C22 C21 115.3(7) . . ?
C23 C22 C21 119.6(8) . . ?
C22 C23 C24 121.8(8) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C25 118.0(8) . . ?
C23 C24 C27 121.6(8) . . ?
C25 C24 C27 120.3(7) . . ?
C26 C25 C24 121.8(8) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C21 119.2(8) . . ?
C25 C26 H26A 120.4 . . ?
C21 C26 H26A 120.4 . . ?
C28 C27 C32 118.9(8) . . ?
C28 C27 C24 120.3(7) . . ?
C32 C27 C24 120.8(8) . . ?
C27 C28 C29 120.9(8) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
O15 C29 C28 121.5(7) . . ?
O15 C29 C30 118.0(7) . . ?
C28 C29 C30 120.5(8) . . ?
C31 C30 C29 117.3(7) . . ?
C31 C30 C33 118.1(7) . . ?
C29 C30 C33 124.6(7) . . ?
C32 C31 C30 123.5(8) . . ?
C32 C31 H31A 118.2 . . ?
C30 C31 H31A 118.2 . . ?
C31 C32 C27 118.9(8) . . ?
C31 C32 H32A 120.6 . . ?
C27 C32 H32A 120.6 . . ?
O14 C33 O13 124.1(7) . . ?
O14 C33 C30 120.6(7) . . ?
O13 C33 C30 115.2(7) . . ?
O15 C34 H34A 109.5 . . ?
O15 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O15 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O16 C35 H35A 109.5 . . ?
O16 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O16 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max 1.188
_refine_diff_density_min -1.319
_refine_diff_density_rms 0.404
#============================================================================
# End of CIF